public.nomadmetainfo.json 107 KB
Newer Older
1
2
{
  "type": "nomad_meta_info_1_0",
Luca's avatar
Luca committed
3
  "description": "Public meta info, not specific to any code",
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
1366
1367
1368
1369
1370
1371
1372
1373
1374
1375
1376
1377
1378
1379
1380
1381
1382
1383
1384
1385
1386
1387
1388
1389
1390
1391
1392
1393
1394
1395
1396
1397
1398
1399
1400
1401
1402
1403
1404
1405
1406
1407
1408
1409
1410
1411
1412
1413
1414
1415
1416
1417
1418
1419
1420
1421
1422
1423
1424
1425
1426
1427
1428
1429
1430
1431
1432
1433
1434
1435
1436
1437
1438
1439
1440
1441
1442
1443
1444
1445
1446
1447
1448
1449
1450
1451
1452
1453
1454
1455
1456
1457
1458
1459
1460
1461
1462
1463
1464
1465
1466
1467
1468
1469
1470
1471
1472
1473
1474
1475
1476
1477
1478
1479
1480
1481
1482
1483
1484
1485
1486
1487
1488
1489
1490
1491
1492
1493
1494
1495
1496
1497
1498
1499
1500
1501
1502
1503
1504
1505
1506
1507
1508
1509
1510
1511
1512
1513
1514
1515
1516
1517
1518
1519
1520
1521
1522
1523
1524
1525
1526
1527
1528
1529
1530
1531
1532
1533
1534
1535
1536
1537
1538
1539
1540
1541
1542
1543
1544
1545
1546
1547
1548
1549
1550
1551
1552
1553
1554
1555
1556
1557
1558
1559
1560
1561
1562
1563
1564
1565
1566
1567
1568
1569
1570
1571
1572
1573
1574
1575
1576
1577
1578
1579
1580
1581
1582
1583
1584
1585
1586
1587
1588
1589
1590
1591
1592
1593
1594
1595
1596
1597
1598
1599
1600
1601
1602
1603
1604
1605
1606
1607
1608
1609
1610
1611
1612
1613
1614
1615
1616
1617
1618
1619
1620
1621
1622
1623
1624
1625
1626
1627
1628
1629
1630
1631
1632
1633
1634
1635
1636
1637
1638
1639
1640
1641
1642
1643
1644
1645
1646
1647
1648
1649
1650
1651
1652
1653
1654
1655
1656
1657
1658
1659
1660
1661
1662
1663
1664
1665
1666
1667
1668
1669
1670
1671
1672
1673
1674
1675
1676
1677
1678
1679
1680
1681
1682
1683
1684
1685
1686
1687
1688
1689
1690
1691
1692
1693
1694
1695
1696
1697
1698
1699
1700
1701
1702
1703
1704
1705
1706
1707
1708
1709
1710
1711
1712
1713
1714
1715
1716
1717
1718
1719
1720
1721
1722
1723
1724
1725
1726
1727
1728
1729
1730
1731
1732
1733
1734
1735
1736
1737
1738
1739
1740
1741
1742
1743
1744
1745
1746
1747
1748
1749
1750
1751
1752
1753
1754
1755
1756
1757
1758
1759
1760
1761
1762
1763
1764
1765
1766
1767
1768
1769
1770
1771
1772
1773
1774
1775
1776
1777
1778
1779
1780
1781
1782
1783
1784
1785
1786
1787
1788
1789
1790
1791
1792
1793
1794
1795
1796
1797
1798
1799
1800
1801
1802
1803
1804
1805
1806
1807
1808
1809
1810
1811
1812
1813
1814
1815
1816
1817
1818
1819
1820
1821
1822
1823
1824
1825
1826
1827
1828
1829
1830
1831
1832
1833
1834
1835
1836
1837
1838
1839
1840
1841
1842
1843
1844
1845
1846
1847
1848
1849
1850
1851
1852
1853
1854
1855
1856
1857
1858
1859
1860
1861
1862
1863
1864
1865
1866
1867
1868
1869
1870
1871
1872
1873
1874
1875
1876
1877
1878
1879
1880
1881
1882
1883
1884
1885
1886
1887
1888
1889
1890
1891
1892
1893
1894
1895
1896
1897
1898
1899
1900
1901
1902
1903
1904
1905
1906
1907
1908
1909
1910
1911
1912
1913
1914
1915
1916
1917
1918
1919
1920
1921
1922
1923
1924
1925
1926
1927
1928
1929
1930
1931
1932
1933
1934
1935
1936
1937
1938
1939
1940
1941
1942
1943
1944
1945
1946
1947
1948
1949
1950
1951
1952
1953
1954
1955
1956
1957
1958
1959
1960
1961
1962
1963
1964
1965
1966
1967
1968
1969
1970
1971
1972
1973
1974
1975
1976
1977
1978
1979
1980
1981
1982
1983
1984
1985
1986
1987
1988
1989
1990
1991
1992
1993
1994
1995
1996
1997
1998
1999
2000
2001
2002
2003
2004
2005
2006
2007
2008
2009
2010
2011
2012
2013
2014
2015
2016
2017
2018
2019
2020
2021
2022
2023
2024
2025
2026
2027
2028
2029
2030
2031
2032
2033
2034
2035
2036
2037
2038
2039
2040
2041
2042
2043
2044
2045
2046
2047
2048
2049
2050
2051
2052
2053
2054
2055
2056
2057
2058
2059
2060
2061
2062
2063
2064
2065
2066
2067
2068
2069
2070
2071
2072
2073
2074
2075
2076
2077
2078
2079
2080
2081
2082
2083
2084
2085
2086
2087
2088
2089
2090
2091
2092
2093
2094
2095
2096
2097
2098
2099
2100
2101
2102
2103
2104
2105
2106
2107
2108
2109
2110
2111
2112
2113
2114
2115
2116
2117
2118
2119
2120
2121
2122
2123
2124
2125
2126
2127
2128
2129
2130
2131
2132
2133
2134
2135
2136
2137
2138
2139
2140
2141
2142
2143
2144
2145
2146
2147
2148
2149
2150
2151
2152
2153
2154
2155
2156
2157
2158
2159
2160
2161
2162
2163
2164
2165
2166
2167
2168
2169
2170
2171
2172
2173
2174
2175
2176
2177
2178
2179
2180
2181
2182
2183
2184
2185
2186
2187
2188
2189
2190
2191
2192
2193
2194
2195
2196
2197
2198
2199
2200
2201
2202
2203
2204
2205
2206
2207
2208
2209
2210
2211
2212
2213
2214
2215
2216
2217
2218
2219
2220
2221
2222
2223
2224
2225
2226
2227
2228
2229
2230
2231
2232
2233
2234
2235
2236
2237
2238
2239
2240
2241
2242
2243
2244
2245
2246
2247
2248
2249
2250
2251
2252
2253
2254
2255
2256
2257
2258
2259
2260
2261
2262
2263
2264
2265
2266
2267
2268
2269
2270
2271
2272
2273
2274
2275
2276
2277
2278
2279
2280
2281
2282
2283
2284
2285
2286
2287
2288
2289
2290
2291
2292
2293
2294
2295
2296
2297
2298
2299
2300
2301
2302
2303
2304
2305
2306
2307
2308
2309
2310
2311
2312
2313
2314
2315
2316
2317
2318
2319
2320
2321
2322
2323
2324
2325
2326
2327
2328
2329
2330
2331
2332
2333
2334
2335
2336
2337
2338
2339
2340
2341
2342
2343
2344
2345
2346
2347
2348
2349
2350
2351
2352
2353
2354
2355
2356
2357
2358
2359
2360
2361
2362
2363
2364
2365
2366
2367
2368
2369
2370
2371
2372
2373
2374
2375
2376
2377
2378
2379
2380
2381
2382
2383
2384
2385
2386
2387
2388
2389
2390
2391
2392
2393
2394
2395
2396
2397
2398
2399
2400
2401
2402
2403
2404
2405
2406
2407
2408
2409
2410
2411
2412
2413
2414
2415
2416
2417
2418
2419
2420
2421
2422
2423
2424
2425
2426
2427
2428
2429
2430
2431
2432
2433
2434
2435
2436
2437
2438
2439
2440
2441
2442
2443
2444
2445
2446
2447
2448
2449
2450
2451
2452
2453
2454
2455
2456
2457
2458
2459
2460
2461
2462
2463
2464
2465
2466
2467
2468
2469
2470
2471
2472
2473
2474
2475
2476
2477
2478
2479
2480
2481
2482
2483
2484
2485
2486
2487
2488
2489
2490
2491
2492
2493
2494
2495
2496
2497
2498
2499
2500
2501
2502
2503
2504
2505
2506
2507
2508
2509
2510
2511
2512
2513
2514
2515
2516
2517
2518
2519
2520
2521
2522
2523
2524
2525
2526
2527
2528
2529
2530
2531
2532
2533
2534
2535
2536
2537
2538
2539
2540
2541
2542
2543
2544
2545
2546
2547
2548
2549
2550
2551
2552
2553
2554
2555
2556
2557
2558
2559
2560
2561
2562
2563
2564
2565
2566
2567
2568
2569
2570
2571
2572
2573
2574
2575
2576
2577
2578
2579
2580
2581
2582
2583
2584
2585
2586
2587
2588
2589
2590
2591
2592
2593
2594
2595
2596
2597
2598
2599
2600
2601
2602
2603
2604
2605
2606
2607
2608
2609
2610
2611
2612
2613
2614
2615
2616
2617
2618
2619
2620
2621
2622
2623
2624
2625
2626
2627
2628
2629
2630
2631
2632
2633
2634
2635
2636
2637
2638
2639
2640
2641
2642
2643
2644
2645
2646
2647
2648
2649
2650
2651
2652
2653
2654
2655
2656
2657
2658
2659
2660
2661
2662
2663
2664
2665
2666
2667
2668
2669
2670
2671
2672
2673
2674
2675
2676
2677
2678
2679
2680
2681
2682
2683
2684
2685
2686
2687
2688
2689
2690
2691
2692
2693
2694
2695
2696
2697
2698
2699
2700
2701
2702
2703
2704
2705
2706
2707
2708
2709
2710
2711
2712
2713
2714
2715
2716
2717
2718
2719
2720
2721
2722
2723
2724
2725
2726
2727
2728
2729
2730
2731
2732
2733
2734
2735
2736
2737
2738
2739
2740
2741
2742
2743
2744
2745
2746
2747
2748
2749
2750
2751
2752
2753
2754
2755
2756
2757
2758
2759
2760
2761
2762
2763
2764
2765
2766
2767
2768
2769
2770
2771
2772
2773
2774
2775
2776
2777
2778
2779
2780
2781
2782
2783
2784
2785
2786
2787
2788
2789
  "metaInfos": [ {
      "description": "Information that *in theory* should have no influence on the results.",
      "kindStr": "type_abstract_document_content",
      "name": "accessory_info",
      "superNames": []
    }, {
      "description": "Forces on the atoms as minus gradient of energy_free, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, so that in its derivatives also these changes are accounted for (yielding a truly conserved energy quantity). These forces may contain unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic) that are normally filtered separately (see atom_forces_free). Also forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are considered separately (see atom_forces_free).",
      "dtypeStr": "f",
      "name": "atom_forces_free_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces on the atoms as minus gradient of energy_free, including forces' unitary-transformation (rigid body) filtering and including constraints, if present. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, so that in its derivatives also these changes are accounted for (yielding a truly conserved energy quantity). In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_free_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_free_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "atom_forces_free",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces on the atoms as minus gradient of energy_total, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. These forces may contain unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic) that are normally filtered separately (see atom_forces). Also forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are considered separately (see atom_forces).",
      "dtypeStr": "f",
      "name": "atom_forces_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces on the atoms as minus gradient of energy_total_T0, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. These forces may contain unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic) that are normally filtered separately (see atom_forces_T0). Also forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are considered separately (see atom_forces_T0).",
      "dtypeStr": "f",
      "name": "atom_forces_T0_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces on the atoms as minus gradient of energy_total_T0, including forces' unitary-transformation (rigid body) filtering and including constraints, if present. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_free_T0_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_free_T0_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "atom_forces_T0",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the atom position).",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "atom_forces_type",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Forces on the atoms as minus gradient of energy_total, including forces' unitary-transformation (rigid body) filtering and including constraints, if present. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "atom_forces",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Labels of the atoms. These strings identify the atom kind and conventionally start with the symbol of the atomic species plus possible a number. They can be used for particles that do not correspond to atoms (e.g., ghost atoms in some atom centered codes). This metadata defines a configuration and is required.",
      "dtypeStr": "C",
      "name": "atom_label",
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "configuration_core"
      ]
    }, {
      "description": "Positions of the atoms. This metadata defines a configuration and is required.",
      "dtypeStr": "f",
      "name": "atom_position",
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "configuration_core"
      ],
      "units": "m"
    }, {
      "description": "Energy values of the atom-projected density of (electronic-energy) states (DOS).",
      "dtypeStr": "f",
      "name": "atom_projected_dos_energies",
      "shape": [
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ],
      "units": "J"
    }, {
      "description": "Tuples of $l$ and $m$ values for which atom_projected_dos_values_lm are given. The integer numbers for $m$ have a different meaning depending on atom_projected_dos_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "i",
      "name": "atom_projected_dos_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        2
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "String describing what the integer numbers of $m$ in atom_projected_dos_lm mean as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "C",
      "name": "atom_projected_dos_m_kind",
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Values (number of states for a given energy, given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states, divided into contributions from each $l,m$ channel.",
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        "max_spin_channel",
        "number_of_atoms",
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Values (number of states for a given energy, given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states (DOS), summed up over all $l$ channels.",
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_total",
      "shape": [
        "max_spin_channel",
        "number_of_atoms",
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Velocities of the nuclei.",
      "dtypeStr": "f",
      "name": "atom_velocities",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_system_description"
      ],
      "units": "m/s"
    }, {
      "description": "String describing the method used to obtain the multipoles as described in the [atomic\\_multipole\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/atomic-multipole-kind).",
      "dtypeStr": "C",
      "name": "atomic_multipole_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "Tuples of $l$ and $m$ values for which the atomic multipoles are given. The integer numbers for m have a different meaning depending on atomic_multipole_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "i",
      "name": "atomic_multipole_lm",
      "shape": [
        "number_of_lm_atomic_multipoles",
        2
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "String describing what the integer numbers of $m$ in atomic_multipole_lm mean as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "C",
      "name": "atomic_multipole_m_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "Value of the dipole (or monopole/charge for $l$ = 0) for each atom, calculated as described in atomic_multipole_kind.",
      "dtypeStr": "f",
      "name": "atomic_multipole_value",
      "shape": [
        "number_of_lm_atomic_multipoles",
        "number_of_atoms"
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "Energies of the $k$ bands (electronic band structure).",
      "dtypeStr": "f",
      "name": "band_energies",
      "shape": [
        "number_of_k_point_segments",
        "max_spin_channel",
        "n_k_points",
        "n_eigen_values"
      ],
      "superNames": [
        "section_k_band"
      ],
      "units": "J"
    }, {
      "description": "Fractional coordinates of the $k$ points (i.e. in the basis of the reciprocal lattice vectors) actually building the band.",
      "dtypeStr": "f",
      "name": "band_k_points",
      "shape": [
        "number_of_k_point_segments",
        "n_k_points_per_segment",
        3
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Occupation of the $k$-point along the band.",
      "dtypeStr": "f",
      "name": "band_occupation",
      "shape": [
        "number_of_k_point_segments",
        "max_spin_channel",
        "n_k_points",
        "n_eigen_values"
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Start and end labels of the points in the one-dimensional pathway sampled in the $k$-space.",
      "dtypeStr": "C",
      "name": "band_segm_labels",
      "shape": [
        "number_of_k_point_segments",
        2
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Fractional coordinates of the start and end point (i.e. in the basis of the reciprocal lattice vectors) of the segments sampled in the $k$-space.",
      "dtypeStr": "f",
      "name": "band_segm_start_end",
      "shape": [
        "number_of_k_point_segments",
        2,
        3
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Azimuthal quantum number ($l$) value (of the angular part given by the spherical harmonic $Y_{lm}$) of the basis function.",
      "dtypeStr": "i",
      "name": "basis_set_atom_centered_ls",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered"
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Radial function of the different basis function kinds, the 5 values are $r$, $f(r)$, $f'(r)$, $f(r)*r$, $\\frac{d}{dr}(f(r)*r)$ and are given by default on an equispaced grid from 0 to 4 nm.",
      "dtypeStr": "f",
      "name": "basis_set_atom_centered_radial_functions",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered",
        401,
        5
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Code dependent but explicative base name of the basis function, not unique. Details are explained in the [basis\\_set\\_atom\\_centered\\_short\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-short-name), this name should not contain the atom kind (to simplify the use of a single name for multiple elements).",
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_short_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Code dependent explicative and unique name of the basis function, it uses basis_set_atom_centered_short_name and if not equal to the default basis set implied by that name appends the first 10 characters of the base64 url encoding of the SHA-512 of the diffs stored as normalized json, details are explained in the [basis\\_set\\_atom\\_centered\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-unique-name), this name should not contain the atom kind (to simplify the use of a single name for multiple elements).",
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_unique_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Atomic number (number of protons) of the atom for which this basis set is thought (0 means unspecified, or a pseudo atom).",
      "dtypeStr": "i",
      "name": "basis_set_atom_number",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "A cell_associated basis set type. This string should appear as defined in the [basis\\_set\\_cell\\_associated\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-associated-kind).",
      "dtypeStr": "C",
      "name": "basis_set_cell_associated_kind",
      "repeat": false,
      "shape": [],
      "superNames": [
        "section_basis_set_cell_associated"
      ]
    }, {
      "description": "A descriptive name identifying the basis set. This string should appear as defined in the [basis\\_set\\_cell\\_associated\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-associated-name).",
      "dtypeStr": "C",
      "name": "basis_set_cell_associated_name",
      "repeat": false,
      "shape": [],
      "superNames": [
        "section_basis_set_cell_associated"
      ]
    }, {
      "description": "Description of the building blocs of a basis set.",
      "kindStr": "type_abstract_document_content",
      "name": "basis_set_description",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "String describing the kind of basis set (its use, for example wavefunction). The values are described in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
      "dtypeStr": "C",
      "name": "basis_set_kind",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "String identifying the basis set in an unique way. The values are described in the [basis\\_set\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-name).",
      "dtypeStr": "C",
      "name": "basis_set_name",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "Spherical cutoff  in reciprocal space for a planewave basis set. It is the energy of the highest planewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) kept into the basis. Note that normally the basis set is used for the wavefunctions, and the density would have 4 times the cutoff, but this actually depends on the use of the basis set by the method.",
      "dtypeStr": "f",
      "name": "basis_set_plan_wave_cutoff",
      "shape": [],
      "superNames": [
        "section_basis_set_cell_associated"
      ],
      "units": "J"
    }, {
      "description": "String identifying in an unique way the basis set used for the final wavefunctions calculated with XC_method. It should refer (and be the same) to some basis_set_name which is described in the [basis\\_set\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-name).",
      "dtypeStr": "C",
      "name": "basis_set",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "derived": true,
      "description": "String that represents the method used to calculate the energy_current. If the method is perturbative, this string does not describe the starting point method which should be referenced through section_method_to_method_refs. For scf ab initio calculation, for example, this is composed of XC_method and basis_set and a unique sha, see [calculation\\_method\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.",
      "dtypeStr": "C",
      "name": "calculation_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Kind of method in calculation_method_current: absolute or perturbative.",
      "dtypeStr": "C",
      "name": "calculation_method_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "derived": true,
      "description": "String that uniquely represents the method used to calculate energy_total; this consists of calculation_method_current plus '@' and calculation_method of the method_to_method_ref with method_to_method_kind = starting\\_point for perturbative methods.",
      "dtypeStr": "C",
      "name": "calculation_method",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "URL used to reference externally stored calculation as defined in the [calculation\\_to\\_calculation\\_external\\_url wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-to-calculation-external-url).",
      "dtypeStr": "C",
      "name": "calculation_to_calculation_external_url",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
      "description": "String defining the kind of relationship that there is between this and the referenced calculation. Valid values are described in the [calculation\\_to\\_calculation\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-to-calculation-kind).",
      "dtypeStr": "C",
      "name": "calculation_to_calculation_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
      "description": "Reference to another calculation. If both this and calculation_to_calculation_external_url are given, this is assumed to be a local copy of the URL. The kind of relationship is specified by calculation_to_calculation_kind.",
      "dtypeStr": "r",
      "name": "calculation_to_calculation_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
      "description": "Properties actually defining the current configuration.",
      "kindStr": "type_abstract_document_content",
      "name": "configuration_core",
      "repeats": false,
      "superNames": [
        "section_system_description"
      ]
    }, {
      "description": "Which of the lattice vectors use periodic boundary conditions.",
      "dtypeStr": "b",
      "name": "configuration_periodic_dimensions",
      "repeats": true,
      "shape": [
        3
      ],
      "superNames": [
        "configuration_core"
      ]
    }, {
      "description": "A quantity that is preserved during the time propagation (for example, kinetic+potential energy during NVE).",
      "kindStr": "type_abstract_document_content",
      "name": "conserved_quantity",
      "repeats": false,
      "shape": [],
      "superNames": []
    }, {
      "description": "Energies of the Density of (electronic-energy) states (DOS). This is the total DOS, see atom_projected_dos_energies.",
      "dtypeStr": "f",
      "name": "dos_energies",
      "shape": [
        "n_dos_values"
      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
    }, {
      "description": "Values (number of states for a given energy, given in dos_energies) of Density of (electronic-energy) states (DOS).",
      "dtypeStr": "f",
      "name": "dos_values",
      "shape": [
        "max_spin_channel",
        "n_dos_values"
      ],
      "superNames": [
        "section_dos"
      ]
    }, {
      "description": "Values of the (electronic-energy) eigenvalues.",
      "dtypeStr": "f",
      "name": "eigenvalues_eigenvalues",
      "shape": [
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "A short string describing the kind of eigenvalues, as defined in the [eigenvalues\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/eigenvalues-kind).",
      "dtypeStr": "C",
      "name": "eigenvalues_kind",
      "shape": [],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "$k$ points on which the eigenvalues tabulated in eigenvalues_eigenvalues were evaluated.",
      "dtypeStr": "f",
      "name": "eigenvalues_kpoints",
      "shape": [
        "number_of_eigenvalues_kpoints",
        3
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Occupation of the eigenstates.",
      "dtypeStr": "f",
      "name": "eigenvalues_occupation",
      "shape": [
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Electronic kinetic energy as defined in XC_method during the scf iterations.",
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Electronic kinetic energy as defined in XC_method.",
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
      "dtypeStr": "f",
      "name": "energy_C_mGGA",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
    }, {
      "description": "Correlation (C) energy using XC_functional.",
      "dtypeStr": "f",
      "name": "energy_C",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
    }, {
      "description": "At each scf iteration, change of total energy with respect to the previous scf iteration.",
      "dtypeStr": "f",
      "name": "energy_change_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial",
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Type of the shifted total energy, created to be comparable among different codes, numerical settings, etc. Details can be found on the [energy\\_comparable wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-comparable).",
      "dtypeStr": "C",
      "name": "energy_comparable_kind",
      "shape": [],
      "superNames": [
        "section_energy_comparable"
      ]
    }, {
      "description": "Value of the shifted total energy, created to be comparable among different codes, numerical settings, etc. Details can be found on the [energy\\_comparable wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-comparable).",
      "dtypeStr": "f",
      "name": "energy_comparable_value",
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_energy_comparable"
      ],
      "units": "J"
    }, {
      "description": "A value of an energy component per atom.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_component_per_atom",
      "shape": [],
      "superNames": [
        "energy_value"
      ]
    }, {
      "description": "A value of an energy component, expected to be an extensive property. ",
      "kindStr": "type_abstract_document_content",
      "name": "energy_component",
      "shape": [],
      "superNames": [
        "energy_value"
      ]
    }, {
      "description": "Entropy correction, to have a potential energy that compensates the changes in occupation, so that forces at finite T do not need to keep the change of occupation in account. Values during the scf iteration. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_entropy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Entropy correction, to have a potential energy that compensates the changes in occupation, so that forces at finite T do not need to keep the change of occupation in account. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_entropy",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistend density-density electrostatic energy during the scf iterations. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_hartree_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistend density-density electrostatic energy. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_hartree",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Energy calculated with calculation_method_current. energy_current is equal to energy_total for non-perturbative methods. For perturbative methods, energy_current is equal to the correction: energy_total minus energy_total of the calculation_to_calculation_ref with calculation_to_calculation_kind = starting\\_point. See also [energy\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-current).",
      "dtypeStr": "f",
      "name": "energy_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Total electrostatic energy (nuclei + electrons) during the scf itrations.",
      "dtypeStr": "f",
      "name": "energy_electrostatic_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.",
      "dtypeStr": "f",
      "name": "energy_electrostatic",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Free energy (whose minimum gives a density with smeared occupation) calculated with XC_method per atom during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_free_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Free energy (whose minimum gives a density with smeared occupation) calculated with XC_method per atom.",
      "dtypeStr": "f",
      "name": "energy_free_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Free energy (electronic + ions) (whose minimum gives the smeared occupation density) calculated with the method described in XC_method during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_free_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method.",
      "dtypeStr": "f",
      "name": "energy_free",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Error in the hartree (electrostatic) potential energy during the scf iterations. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_error_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial",
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Error in the hartree (electrostatic) potential. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_error",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial",
        "section_single_configuration_calculation",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Scaled (depending on the mix paramenter of the functional) exact exchange energy. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X_scaled",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Converged exact exchange energy (not scaled). Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
    }, {
      "description": "Energy of the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.",
      "dtypeStr": "f",
      "name": "energy_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Total energy using XC_method per atom, extapolated to $T=0$, based on a free electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "A value of a total potential energy per atom. Different total energies methods might have different energy zeros, and so they might not be directly comparable.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential_per_atom",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
      "description": "A value of a total potential energy. Different total energies methods might have different energy zeros, and so they might not be directly comparable.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
      "description": "Total electronic energy calculated with XC_method during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_total_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total energy using XC_method per atom extapolated to $T=0$, based on a free electron gas argument, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_total_T0_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Total energy using XC_method per atom extapolated to $T=0$, based on a free electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_total_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Total energy (or equivalently free energy) calculated with XC_method extrapolated to $T=0$, based on a free electron gas argument, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_total_T0_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total energy (or equivalently free energy), nuclei + electrons, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_total_T0",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Total energy (nuclei + electrons) calculated with the method described in calculation_method.",
      "dtypeStr": "f",
      "name": "energy_total",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some correlation (C) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_C",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some kind of converged van der Waals energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_van_der_Waals",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Some exchange-correlation (XC) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_XC",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some exchange (X) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_X",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some energy value.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_value",
      "shape": [],
      "superNames": []
    }, {
      "description": "Method used to compute van der Waals energy stored in energy_van_der_Waals_value. This is used when more than one van der Waals methods are applied in the same single configuration calculation. The main van der Waals method (the one concurring to energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics, is given in energy_van_der_Waals and defined in settings_van_der_Waals.",
      "dtypeStr": "C",
      "name": "energy_van_der_Waals_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_energy_van_der_Waals"
      ]
    }, {
      "description": "Value of van der Waals energy, calculated with the method defined in energy_van_der_Waals_kind. This is used when more than one van der Waals methods are applied in the same single configuration calculation. The main van der Waals method (the one concurring to energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics is given in energy_van_der_Waals and defined in settings_van_der_Waals.",
      "dtypeStr": "f",
      "name": "energy_van_der_Waals_value",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_energy_van_der_Waals",
        "energy_type_van_der_Waals"
      ],
      "units": "J"
    }, {
      "description": "Converged van der Waals energy calculated using the method described in van_der_Waals_method, and used in energy_current. This is the main van der Waals method (consistent with, e.g., forces used for relaxation or dynamics). Alternative methods are listed in section_energy_van_der_Waals.",
      "dtypeStr": "f",
      "name": "energy_van_der_Waals",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_van_der_Waals"
      ],
      "units": "J"
    }, {
      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
      "dtypeStr": "f",
      "name": "energy_X_mGGA_scaled",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
      "dtypeStr": "f",
      "name": "energy_X_mGGA",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
    }, {
      "description": "Exchange-correlation (XC) energy calculated with XC_functional.",
      "dtypeStr": "f",
      "name": "energy_XC_functional",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_XC"
      ],
      "units": "J"
    }, {
      "description": "Exchange Correlation (XC) potential energy: the integral of the first order functional derivative of the XC_functional (integral of v_xc*electron_density), i.e., the component of xc that is in the sum of the eigenvalues. Typically DFT only. Value during the SCF cycle (not converged).",
      "dtypeStr": "f",
      "name": "energy_XC_potential_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Exchange Correlation (XC) potential energy: the integral of the first order functional derivative of XC_functional (integral of v_xc*electron_density), i.e., the component of XC that is in the sum of the eigenvalues. Typically DFT only. Value associated with the configuration, should be the most converged value.",
      "dtypeStr": "f",
      "name": "energy_XC_potential",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "XC energy (integral of e_xc in the DFT case), during the scf iterations, using XC_method.",
      "dtypeStr": "f",
      "name": "energy_XC_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Final exchange-correlation (XC) energy calculated with XC_method.",
      "dtypeStr": "f",
      "name": "energy_XC",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_XC"
      ],
      "units": "J"
    }, {
      "description": "Exchange (X) energy using XC_functional.",
      "dtypeStr": "f",
      "name": "energy_X",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
    }, {
      "description": "Kind of sampled ensemble; valid values are defined in the [ensemble\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/ensemble-type).",
      "dtypeStr": "C",
      "name": "ensemble_type",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ]
    }, {
      "description": "Some estimate of a quantity contributing to the error of some values.",
      "kindStr": "type_abstract_document_content",
      "name": "error_estimate_partial",
      "repeats": false,
      "shape": [],
      "superNames": []
    }, {
      "description": "Some estimate of the error on the converged (final) value.",
      "kindStr": "type_abstract_document_content",
      "name": "error_estimate",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial"
      ]
    }, {
      "description": "Average of energy-like frame_sequence_conserved_quantity and its standard deviation in this sequence of frames (a frame is one section_single_configuration_calculation). This should be defined if number_of_frames_in_sequence is large.",
      "dtypeStr": "f",
      "name": "frame_sequence_conserved_quantity_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Energy-like conserved quantity, i.e., a quantity that should be conserved by the evalution (for example the total energy in the NVE ensemble) along this sequence of frames (frame = configuration).",
      "dtypeStr": "f",
      "name": "frame_sequence_conserved_quantity",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Type of continuation that has been performed from the previous sequence. Allowed values are: pos (position of atom and cell only), pos_vel (also the velocities are restarted), all (everything is restarted, including thermostats,...).",
      "dtypeStr": "C",
      "name": "frame_sequence_continuation_kind",
      "referencedSections": [
        "section_frame_sequence"
      ],
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Reference to an external evaluation as described in the [frame\\_sequence\\_external\\_url wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/frame-sequence-external-url).",
      "dtypeStr": "C",
      "name": "frame_sequence_external_url",
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Average kinetic energy and standard deviation of this sequence of frames (a frame is one section_single_configuration_calculation). This should be defined if number_of_frames_in_sequence is large.",
      "dtypeStr": "f",
      "name": "frame_sequence_kinetic_energy_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Kinetic energy along this sequence of frames (a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_kinetic_energy",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Reference to local frames (a frame is one section_single_configuration_calculation), if not defined then frame_sequence_external_url *must* be defined, if both are defined this is expected to be a local copy of the reference.",
      "dtypeStr": "r",
      "name": "frame_sequence_local_frames_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Average potential energy and standard deviation of this of sequence frames (a frame is one section_single_configuration_calculation). This should be defined if number_of_frames_in_sequence is large.",
      "dtypeStr": "f",
      "name": "frame_sequence_potential_energy_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Potential energy along this sequence of frames (a frame is one section_single_configuration_calculation). This should be equal to energy_total of the frames (remove?).",
      "dtypeStr": "f",
      "name": "frame_sequence_potential_energy",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Average pressure and standard deviation of this sequence of frames (a frame is one section_single_configuration_calculation). This should be defined if number_of_frames_in_sequence is large.",
      "dtypeStr": "f",
      "name": "frame_sequence_pressure_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "Pa"
    }, {
      "description": "Pressure along this sequence of frames (a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_pressure",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "Pa"
    }, {
      "description": "Average temperature and standard deviation of this sequence of frames (a frame is one section_single_configuration_calculation). This should be defined if number_of_frames_in_sequence is large.",
      "dtypeStr": "f",
      "name": "frame_sequence_temperature_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "K"
    }, {
      "description": "Instantaneus temperature (related to kinetic energy) along this sequence of frames.",
      "dtypeStr": "f",
      "name": "frame_sequence_temperature",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "K"
    }, {
      "description": "Time value along this sequence of frames (a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_time",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "s"
    }, {
      "description": "Reference to the sampling method section defining the parameters used in this sequence of frames (a frame is one section_single_configuration_calculation).",
      "dtypeStr": "r",
      "name": "frame_sequence_to_sampling_ref",
      "referencedSections": [
        "section_sampling_method"
      ],
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Name of a user defined quantity, sampled along this sequence of frames (a frame is one section_single_configuration_calculation).",
      "dtypeStr": "C",
      "name": "frame_sequence_user_quantity_name",
      "shape": [],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
      "description": "Average of frame_sequence_user_quantity and its standard deviation in this sequence of frames (a frame is one section_single_configuration_calculation). This should be defined if number_of_frames_in_sequence is large.",
      "dtypeStr": "f",
      "name": "frame_sequence_user_quantity_stats",
      "shape": [
        2,
        "number_of_frame_sequence_user_quantity_components"
      ],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
      "description": "User specified quantity defined in frame_sequence_user_quantity_name, evaluated along this sequence of frames (a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_user_quantity",
      "shape": [
        "number_of_frames_in_sequence",
        "number_of_frame_sequence_user_quantity_components"
      ],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
      "description": "Determines whether a geometry optimization is converged.",
      "dtypeStr": "b",
      "name": "geometry_optimization_converged",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "For each section_basis_set, assignent of a basis set (as given in section_basis_set_atom_centered) to an atom.",
      "dtypeStr": "r",
      "name": "mapping_section_basis_set_atom_centered",
      "referencedSections": [
        "section_basis_set_atom_centered"
      ],
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "For each section_basis_set, assignement of the cell-associated (i.e., non atom centered) parts of the basis set (as given in section_basis_set_cell_associated).",
      "dtypeStr": "r",
      "name": "mapping_section_basis_set_cell_associated",
      "referencedSections": [
        "section_basis_set_cell_associated"
      ],
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "A debugging message of the computational program, associated with a single configuration calculation.",
      "dtypeStr": "C",
      "name": "message_debug_evaluation",
      "superNames": [
        "message_debug",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "A debugging message of the computational program, associated with a run.",
      "dtypeStr": "C",
      "name": "message_debug_run",
      "superNames": [
        "section_run",
        "message_debug"
      ]
    }, {
      "description": "A debugging message of the computational program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "message_debug",
      "superNames": []
    }, {
      "description": "An error message of the computational program, associated with a single configuration calculation.",
      "dtypeStr": "C",
      "name": "message_error_evaluation",
      "superNames": [
        "message_error",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "An error message of the computational program, associated with a run.",
      "dtypeStr": "C",
      "name": "message_error_run",
      "superNames": [
        "section_run",
        "message_error"
      ]
    }, {
      "description": "An error message of the computational program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "message_error",
      "superNames": [
        "message_warning"
      ]
    }, {
      "description": "An information message of the computational program, associated with a a single configuration calculation.",
      "dtypeStr": "C",
      "name": "message_info_evaluation",
      "superNames": [
        "message_info",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "An information message of the computational program, associated with a run.",
      "dtypeStr": "C",
      "name": "message_info_run",
      "superNames": [
        "section_run",
        "message_info"
      ]
    }, {
      "description": "An information message of the computational program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "message_info",
      "superNames": [
        "message_debug"
      ]
    }, {
      "description": "A warning message of the computational program.",
      "dtypeStr": "C",
      "name": "message_warning_evaluation",
      "superNames": [
        "message_warning",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "A warning message of the computational program, associated with a run.",
      "dtypeStr": "C",
      "name": "message_warning_run",
      "superNames": [
        "section_run",
        "message_warning"
      ]
    }, {
      "description": "A warning message of the computational program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "message_warning",
      "superNames": [
        "message_info"
      ]
    }, {
      "description": "Atomic number (number of protons) of this atom kind, use 0 if not an atom.",
      "dtypeStr": "C",
      "name": "method_atom_kind_atom_number",
      "shape": [],
      "superNames": [
        "section_method_atom_kind"
      ]
    }, {
      "description": "String used to identify the atoms of this kind. This should correspond to the atom_label of the configuration. It is possible for one atom kind to have multiple labels (in order to allow two atoms of the same kind to have two differently defined sets of atom-centered basis functions or two different pseudopotentials). Atom kind is typically the symbol of the atomic species but it can be also a ghost or pseudoatom.",
      "dtypeStr": "C",
      "name": "method_atom_kind_label",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method_atom_kind"
      ]
    }, {
      "description": "Reference to the atom-centered orbitals basis functions that are used for the atoms of this kind.",
      "dtypeStr": "r",
      "name": "method_atom_kind_wavefunctions_basis_set_ref",
      "referencedSections": [
        "section_basis_set_atom_centered"
      ],
      "shape": [],
      "superNames": [
        "section_method_atom_kind"
      ]
    }, {
      "description": "URL used to reference externally stored methods as defined in the [method\\_to\\_method\\_external\\_url wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-external-url).",
      "dtypeStr": "C",
      "name": "method_to_method_external_url",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method_to_method_refs"
      ]
    }, {
      "description": "String describing the relationship between the referenced method defined in the present section_method. Valid values are described in the [method\\_to\\_method\\_kind page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-kind).",
      "dtypeStr": "C",
      "name": "method_to_method_kind",
      "shape": [],
      "superNames": [
        "section_method_to_method_refs"
      ]
    }, {
      "description": "Reference to a local method. If both method_to_method_ref and method_to_method_external_url are given, then method_to_method_ref is expected to contain a local copy of the value contained in method_to_method_external_url. The kind of relationship between the method defined in the present section_method and the referenced one is described by method_to_method_kind.",
      "dtypeStr": "r",
      "name": "method_to_method_ref",
      "shape": [],
      "superNames": [
        "section_method_to_method_refs"
      ]
    }, {
      "description": "Reference to the topology and force fields to be used.",
      "dtypeStr": "r",
      "name": "method_to_topology_ref",
      "referencedSections": [
        "section_topology"
      ],
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Number of energy values for the atom-projected density of states (DOS).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "n_atom_projected_dos_values",
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Number of energy values for the density of states (DOS).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "n_dos_values",
      "shape": [],
      "superNames": [
        "section_dos"
      ]
    }, {
      "description": "Number of $k$ points in each segment of the band structure.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "n_k_points_per_segment",
      "shape": [],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Number of energy values for the species-projected density of states (DOS).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "n_species_projected_dos_values",
      "shape": [],
      "superNames": [
        "section_species_projected_dos"
      ]
    }, {
      "description": "Total number of atoms.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms",
      "shape": [],
      "superNames": [
        "section_system_description"
      ]
    }, {
      "description": "Number of different basis functions in this set. This is equal to the number of actual coefficents that are specified when using this basis set.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_basis_functions_in_basis_set_atom_centered",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Total number of basis functions (some might need complex coefficients).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_basis_functions",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "Number of kpoints.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_eigenvalues_kpoints",
      "shape": [],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Number of eigenvalues.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_eigenvalues",
      "shape": [],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Dimension of the user-defined quantity (monitored in a sequence of frames, i.e., a trajectory).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_frame_sequence_user_quantity_components",
      "shape": [],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
      "description": "The number of frames in this sequence (a frame is one section_single_configuration_calculation).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_frames_in_sequence",
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Number of $k$ point segments.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_k_point_segments",
      "shape": [],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Number of different kinds of radial basis functions in this set. In practice, all the basis functions with the same $n$ and $l$ quantum number, here are counted only once.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_kinds_in_basis_set_atom_centered",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Number of $l,m$ combinations for which atom projected density of states (DOS) are given.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_lm_atom_projected_dos",
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Number of $l,m$ combinations for which atomic multipoles are given.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_lm_atomic_multipoles",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "Number of $l,m$ combinations for which species-projected density of states (DOS) are given.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_lm_species_projected_dos",
      "shape": [],
      "superNames": [
        "section_species_projected_dos"
      ]
    }, {
      "description": "Number of species for the species-projected density of states (DOS).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_species",
      "shape": [],
      "superNames": [
        "section_species_projected_dos"
      ]
    }, {
      "description": "Information on the parallelization of the program.",
      "kindStr": "type_abstract_document_content",
      "name": "parallelization_info",
      "repeats": false,
      "shape": [],
      "superNames": [
        "accessory_info"
      ]
    }, {
      "description": "A debugging message of the parsing program, associated with a single configuration calculation.",
      "dtypeStr": "C",
      "name": "parsing_message_debug_evaluation",
      "superNames": [
        "parsing_message_debug",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "A debugging message of the parsing program, associated with a run.",
      "dtypeStr": "C",
      "name": "parsing_message_debug_run",
      "superNames": [
        "section_run",
        "parsing_message_debug"
      ]
    }, {
      "description": "A debugging message of the parsing program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "parsing_message_debug",
      "superNames": []
    }, {
      "description": "An error message of the parsing program, associated with a run.",
      "dtypeStr": "C",
      "name": "parsing_message_error_run",
      "superNames": [
        "section_run",
        "parsing_message_error"
      ]
    }, {
      "description": "An error message of the parsing program, associated with a single configuration calculation.",
      "dtypeStr": "C",
      "name": "parsing_message_error_single_configuration",
      "superNames": [
        "parsing_message_error",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "An error message of the parsing program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "parsing_message_error",
      "superNames": [
        "parsing_message_warning"
      ]
    }, {
      "description": "An information message of the parsing program, associated with a run.",
      "dtypeStr": "C",
      "name": "parsing_message_info_run",
      "superNames": [
        "section_run",
        "parsing_message_info"
      ]
    }, {
      "description": "An information message of the parsing program, associated with a a single configuration calculation.",
      "dtypeStr": "C",
      "name": "parsing_message_info_single_configuration",
      "superNames": [
        "parsing_message_info",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "An information message of the parsing program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "parsing_message_info",
      "superNames": [
        "parsing_message_debug"
      ]
    }, {
      "description": "A warning message of the parsing program.",
      "dtypeStr": "C",
      "name": "parsing_message_warning_evaluation",
      "superNames": [
        "parsing_message_warning",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "A warning message of the parsing program, associated with a run.",
      "dtypeStr": "C",
      "name": "parsing_message_warning_run",
      "superNames": [
        "section_run",
        "parsing_message_warning"
      ]
    }, {
      "description": "A warning message of the parsing program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "parsing_message_warning",
      "superNames": [
        "parsing_message_info"
      ]
    }, {
      "description": "Post Hartree-Fock method in standarized form. This is not fully unique. Some of the methods are: full-CI; CCS,CCS(D), CCSD, CCSD(T), CCSDT(Q)...; MP2, MP3, MP4,...; GW; MCSCF,CASSCF,CASPT2,MRCISD. The list should be extended or improved in particular with respect to the multi reference or local methods. If the value is absent or '', then no post hartree_fock method has been used.",
      "dtypeStr": "C",
      "name": "post_hartree_fock_method",
      "repeats": false,
      "shape": [],
      "superNames": [
        "settings_post_hartree_fock"
      ]
    }, {
      "description": "Reference from the present sequence of frames (i.e., trajectory; a frame is one section_single_configuration_calculation), to the previous sequence. If not given, a start from an initial configuration is assumed.",
      "dtypeStr": "r",
      "name": "previous_sequence_ref",
      "referencedSections": [
        "section_frame_sequence"
      ],
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Type of basis set used by the program to represent the wavefunctions, valid values are given in the [basis set type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/program-basis-set-type).",
      "dtypeStr": "C",
      "name": "program_basis_set_type",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Program compilation date and time as seconds from unix epoch (00:00:00 UTC on 1 January 1970) in seconds. Default to GMT timezone for date and times without timezone.",
      "dtypeStr": "f",
      "name": "program_compilation_datetime",
      "repeats": false,
      "shape": [],
      "superNames": [
        "program_info"
      ],
      "units": "s"
    }, {
      "description": "Host on which the program was compiled.",
      "dtypeStr": "C",
      "name": "program_compilation_host",
      "repeats": false,
      "shape": [],
      "superNames": [
        "program_info"
      ]
    }, {
      "description": "Information on the program that generated the data.",
      "kindStr": "type_abstract_document_content",
      "name": "program_info",
      "repeats": false,
      "shape": [],
      "superNames": [
        "accessory_info",
        "section_run"
      ]
    }, {
      "description": "Name of the program that generated the data.",
      "dtypeStr": "C",
      "name": "program_name",
      "shape": [],
      "superNames": [
        "program_info"
      ]
    }, {
      "description": "Version of the program that was used. Should contain either the official version name or the referenze hashtag of a git repository as well as the location of the repository.",
      "dtypeStr": "C",
      "name": "program_version",
      "repeats": false,
      "shape": [],
      "superNames": [
        "program_info"
      ]
    }, {
      "description": "Short string describing the relativistic treatment used for the calculation of the final energy and related quantities. No relativistic treatment, if skipped or empty. Relativistic treatment strings are described on the [relativity\\_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/relativity-method).",
      "dtypeStr": "C",
      "name": "relativity_method",
      "superNames": [
        "settings_relativity"
      ]
    }, {
      "description": "True, if this run was terminated properly. If false, the run might have been killed or ended with an error.",
      "dtypeStr": "b",
      "name": "run_clean_end",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Hosts that did run this simulation, this is a mapping, host->json value that might give extra program dependent information on how that host is used.",
      "dtypeStr": "D",
      "name": "run_hosts",
      "repeats": false,
      "shape": [],
      "superNames": [
        "parallelization_info",
        "section_run"
      ]
    }, {
      "description": "Type of method used to do the sampling [sampling_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/sampling-method).",
      "dtypeStr": "C",
      "name": "sampling_method",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ]
    }, {
      "description": "Number of scf iterations at DFT level.",
      "dtypeStr": "i",
      "name": "scf_dft_number_of_iterations",
      "repeats": false,
      "shape": [],
      "superNames": [
        "scf_info"
      ]
    }, {
      "description": "Information on the scf procedure.",
      "kindStr": "type_abstract_document_content",
      "name": "scf_info",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Section collecting the information on a atom projected density of states (DOS) evaluation.",
      "kindStr": "type_section",
      "name": "section_atom_projected_dos",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Section describing multipoles (charges, dipole,...) for each atom.",
      "kindStr": "type_section",
      "name": "section_atomic_multipoles",
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Section describing one or a sub group of basis functions in an atom centered basis set.",
      "kindStr": "type_section",
      "name": "section_basis_functions_atom_centered",
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Each section_basis_set_atom_centered contains the definition of a specific atom centered basis set for a specific atom.",
      "kindStr": "type_section",
      "name": "section_basis_set_atom_centered",
      "superNames": [
        "basis_set_description"
      ]
    }, {
      "description": "Section describing a cell associated (atom independent) basis set, e.g., planewaves.",
      "kindStr": "type_section",
      "name": "section_basis_set_cell_associated",
      "superNames": [
        "basis_set_description"
      ]
    }, {
      "description": "Section containing references to all basis sets used for a single configuration calculation. More than one basis set instance per single configuration calculation may be needed, for example, for codes that implement adaptive basis sets along the scf convergence (see, .e.g., exciting). In such cases, there is a section_basis_set instance per scf iteration, if necessary. Another example is having a basis set for wavefunctions, a differet one for the density, an auxiliary basis set for resolution of identity (RI), etc.",
      "kindStr": "type_section",
      "name": "section_basis_set",
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Section that describes relationships between single configuration calculations.",
      "kindStr": "type_section",
      "name": "section_calculation_to_calculation_refs",
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Section collecting the information on a (electronic-energy) density of states (DOS) evaluation.",
      "kindStr": "type_section",
      "name": "section_dos",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Groups eigenvalues of different spins.",
      "kindStr": "type_section",
      "name": "section_eigenvalues_group",
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Section containing eigenvalues of some energy for one spin channel.",
      "kindStr": "type_section",
      "name": "section_eigenvalues",
      "superNames": [
        "section_eigenvalues_group"
      ]
    }, {
      "description": "Section describing a shifted total energy, created to be comparable among different codes, numerical settings, etc. Details can be found on the [energy\\_comparable wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-comparable).",
      "kindStr": "type_section",
      "name": "section_energy_comparable",
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Section containing a van der Waals energy value energy_van_der_Waals_value, of type van_der_Waals_kind. This is used when more than one van der Waals methods are applied in the same single configuration calculation. The main van der Waals method (the one concurring to energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics is given in energy_van_der_Waals and defined in settings_van_der_Waals.",
      "kindStr": "type_section",
      "name": "section_energy_van_der_Waals",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Section collecting some user-defined quantities evaluated along a sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "kindStr": "type_section",
      "name": "section_frame_sequence_user_quantity",
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Section containing a sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), evaluated with a common sampling method; this might be a subset of the whole trajectory.",
      "kindStr": "type_section",
      "name": "section_frame_sequence",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Section collecting the information on a $k$-band evaluation.",
      "kindStr": "type_section",
      "name": "section_k_band",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Every section_method_atom_kind contains method related information about a kind of atom, and is identified by one or more string method_atom_kind_label. This categorisation into atom kinds is more flexible than just atomic species, because to different atoms of the same species different atom-centered basis sets or pseudopotentials may be assigned. So, if for instance two different oxygen atoms are assigned two different basis sets or pseudopotentials, we have two distinguish them into two different *kinds* of O atoms, by creating two distinct section_method_atom_kind.",
      "kindStr": "type_section",
      "name": "section_method_atom_kind",
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Section describing connections between methods used for the same configuration (for example the starting point of a perturbation, or the QM and MM methods in a QM/MM method.",
      "kindStr": "type_section",
      "name": "section_method_to_method_refs",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Section containing the various parameters that define the theory used and the approximations done (convergence, thresholds,...) to perform a single configuration calculation. It does *not* contain the settings for dynamics, goemetry optimization,etc.",
      "kindStr": "type_section",
      "name": "section_method",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Every section_run represents a single call of a program. What exactly is contained in a run depends on the run type and the program.",
      "kindStr": "type_section",
      "name": "section_run",
      "superNames": []
    }, {
      "description": "Section containing the settings describing a sampling (of the potential-energy surface) method.",
      "kindStr": "type_section",
      "name": "section_sampling_method",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Every section_scf_iteration section represents an scf iteration.",
      "kindStr": "type_section",
      "name": "section_scf_iteration",
      "repeats": true,
      "shape": [],
      "superNames": [
        "scf_info",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Every section_single_configuration_calculation contains the values computed during a single configuration calculation.",
      "kindStr": "type_section",
      "name": "section_single_configuration_calculation",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Section collecting the information on a species-projected density of states (DOS) evaluation.",
      "kindStr": "type_section",
      "name": "section_species_projected_dos",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Section collecting alternative values to stress_tensor that have been calculated.",
      "kindStr": "type_section",
      "name": "section_stress_tensor",
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Every section_system_description contains the properties required to describe the physical system simulated, i.e., the given atomic configuration, the definition of periodic cell (if present), external potentials,etc.",
      "kindStr": "type_section",
      "name": "section_system_description",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Section containing one of the exchange correlation (XC) functionals that are combined to form the XC_functional used in the present section_method.",
      "kindStr": "type_section",
      "name": "section_XC_functionals",
      "superNames": [
        "settings_XC_functional"
      ]
    }, {
      "description": "Short string for the self interaction correction (SIC) treatment used to calculate the final energy and related quantities. No special treatment if skipped or empty. Other SIC treatment strings as described on the [self\\_interaction\\_correction\\_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/self-interaction-correction-method).",
      "dtypeStr": "C",
      "name": "self_interaction_correction_method",
      "superNames": [
        "settings_self_interaction_correction"
      ]
    }, {
      "description": "Parameters controlling the barostat.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_barostat",
      "superNames": [
        "settings_md"
      ]
    }, {
      "description": "Some parameters that describe a constraint",
      "kindStr": "type_abstract_document_content",
      "name": "settings_constraint",
      "superNames": []
    }, {
      "description": "Coupled-Clusters method parameters.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_coupled_cluster",
      "superNames": [
        "settings_post_hartree_fock"
      ]
    }, {
      "description": "GW-method parameters.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_GW",
      "superNames": [
        "settings_post_hartree_fock"
      ]
    }, {
      "description": "Parameters controlling the MD integrator.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_integrator",
      "superNames": [
        "settings_md"
      ]
    }, {
      "description": "Some parameters that describe a bonded interaction.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_interaction",
      "superNames": []
    }, {
      "description": "Parameters that control the $k$-point mesh.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_k_points",
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Multi-configurational self-consistent-field method parameters.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_MCSCF",
      "superNames": [
        "settings_post_hartree_fock"
      ]
    }, {
      "description": "Parameters controlling the Monte-Carlo sampling.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_mc",
      "superNames": [
        "section_sampling_method"
      ]
    }, {
      "description": "Parameters controlling the MD sampling.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_md",
      "superNames": [
        "section_sampling_method"
      ]
    }, {
      "description": "Parameters controlling the metadynamics sampling.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_metadynamics",
      "superNames": [
        "section_sampling_method"
      ]
    }, {
      "description": "Møller–Plesset perturbation theory parameters.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_moller_plesset_perturbation_theory",
      "superNames": [
        "settings_post_hartree_fock"
      ]
    }, {
      "description": "Multireference single and double configuration interaction method parameters.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_multi_reference",
      "superNames": [
        "settings_post_hartree_fock"
      ]
    }, {
      "description": "Post hartree-fock method parameters.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_post_hartree_fock",
      "superNames": [
        "settings_XC"
      ]
    }, {
      "description": "Parameters and information connected with the relativistic treatment used in the calculation.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_relativity",
      "superNames": [
        "settings_XC"
      ]
    }, {
      "description": "Parameters that control the whole run (but not the single configuration calculation).",
      "kindStr": "type_abstract_document_content",
      "name": "settings_run",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Parameters and information connected with self-interaction correction (SIC) method used.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_self_interaction_correction",
      "superNames": [
        "settings_XC"
      ]
    }, {
      "description": "Parameters controlling the smearing of the orbital occupation (finite electronic temperature).",
      "kindStr": "type_abstract_document_content",
      "name": "settings_smearing",
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Settings to calculate stress_tensor, consistent with energy_total.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_stress_tensor",
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Parameters controlling the thermostat used in MD.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_thermostat",
      "superNames": [
        "settings_md"
      ]
    }, {
      "description": "Parameters and information connected with the van der Waals treatment used in the calculation to compute energy_van_der_Waals.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_van_der_Waals",
      "superNames": [
        "settings_XC"
      ]
    }, {
      "description": "Parameters connected with defining the exchange-correlation (XC) functional.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_XC_functional",
      "superNames": [
        "settings_XC"
      ]
    }, {
      "description": "Parameters connected with defining the exchange-correlation (XC) treatment.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_XC",
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Simulation cell (lattice vectors). The first index is x,y,z and the second index the lattice vector.",
      "dtypeStr": "f",
      "name": "simulation_cell",
      "repeats": false,
      "shape": [
        3,
        3
      ],
      "superNames": [
        "configuration_core"
      ],
      "units": "m"
    }, {
      "description": "Determines whether a single configuration calculation is converged.",
      "dtypeStr": "b",
      "name": "single_configuration_calculation_converged",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Reference to the system (atomic configuration, cell, ...) that is calculated.",
      "dtypeStr": "r",
      "name": "single_configuration_calculation_to_system_description_ref",
      "referencedSections": [
        "section_system_description"
      ],
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Reference to the method used for the calculation.",
      "dtypeStr": "r",
      "name": "single_configuration_to_calculation_method_ref",
      "referencedSections": [
        "section_method"
      ],
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "The kind of smearing on the electron occupation used to calculate energy_free, valid values are given in the [smearing\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/smearing-kind).",
      "dtypeStr": "C",
      "name": "smearing_kind",
      "shape": [],
      "superNames": [
        "settings_smearing"
      ]
    }, {
      "description": "The width of the smearing in energy for the electon occupation used to calculate energy_free (if the method specified in smearing_kind uses it).",
      "dtypeStr": "f",
      "name": "smearing_width",
      "shape": [],
      "superNames": [
        "settings_smearing"
      ]
    }, {
      "description": "References to the source of the data (URI,etc.).",
      "dtypeStr": "C",
      "name": "source_references",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "derived": true,
      "description": "International Union of Crystallography number of the 3D space group.",
      "dtypeStr": "i",
      "name": "spacegroup_3D_number",
      "shape": [],
      "superNames": [
        "section_system_description"
      ]
    }, {
      "description": "Energies of the species-projected density of states (DOS).",
      "dtypeStr": "f",
      "name": "species_projected_dos_energies",
      "shape": [
        "n_species_projected_dos_values"
      ],
      "superNames": [
        "section_species_projected_dos"
      ],
      "units": "J"
    }, {
      "description": "Tuples of $l$ and $m$ values for which species_projected_dos_values_lm are given. The integer numbers for $m$ have a different meaning depending on species_projected_dos_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "i",
      "name": "species_projected_dos_lm",
      "shape": [
        "number_of_lm_species_projected_dos",
        2
      ],
      "superNames": [
        "section_species_projected_dos"
      ]
    }, {
      "description": "String describing what the integer numbers of $m$ in species_projected_dos_lm mean, as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "C",
      "name": "species_projected_dos_m_kind",
      "shape": [],
      "superNames": [
        "section_species_projected_dos"
      ]
    }, {
      "description": "Species labels for the species-projected density of states (DOS).",
      "dtypeStr": "C",
      "name": "species_projected_dos_species_label",
      "shape": [
        "number_of_species"
      ],
      "superNames": [
        "section_species_projected_dos"
      ]
    }, {
      "description": "Values (number of states for a given energy, given in species_projected_dos_energies) of species-projected density of states (DOS) values, divided into contributions from each $l,m$ channel.",
      "dtypeStr": "f",
      "name": "species_projected_dos_values_lm",
      "shape": [
        "number_of_lm_species_projected_dos",
        "max_spin_channel",
        "number_of_species",
        "n_species_projected_dos_values"
      ],
      "superNames": [
        "section_species_projected_dos"
      ]
    }, {
      "description": "Values (number of states for a given energy, given in species_projected_dos_energies) of species-projected density of states (DOS) values, summed up over all $l$.",
      "dtypeStr": "f",
      "name": "species_projected_dos_values_total",
      "shape": [
        "max_spin_channel",
        "number_of_species",
        "n_species_projected_dos_values"
      ],
      "superNames": [
        "section_species_projected_dos"
      ]
    }, {
      "description": "Value of the total spin moment operator $S^2$ during the scf iterations of XC_method. It can be used to calculate the spin contamination in spin-unrestricted calculations.",
      "dtypeStr": "f",
      "name": "spin_S2_scf_iteration",
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
      "description": "Value of the total spin moment operator $S^2$ for the converged wavefunctions calculated with the XC_method, which can be used to calculate the spin contamination in spin-unrestricted calculations.",
      "dtypeStr": "f",
      "name": "spin_S2",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Method used to compute the stress tensor stored in stress_tensor_value. This is an *alternative* to the stress tensor defined in stress_tensor_method. The value of the latter is stored in stress_tensor and (if needed) it is the one used for dynamics, minimization,etc.",
      "dtypeStr": "C",
      "name": "stress_tensor_kind",
      "shape": [],
      "superNames": [
        "section_stress_tensor"
      ]
    }, {
      "description": "Method used to calculate stress_tensor, the value of which is used (if needed) for dynamics, geometry minimization,...  The value should be with numeric or analytic.",
      "dtypeStr": "C",
      "name": "stress_tensor_method",
      "shape": [],
      "superNames": [
        "settings_stress_tensor"
      ]
    }, {
      "description": "A final value of a stress tensor",
      "kindStr": "type_abstract_document_content",
      "name": "stress_tensor_type",
      "shape": [
        3,
        3
      ],
      "superNames": []
    }, {
      "description": "Stress tensor of kind stress_tensor_kind, which is an *alternative* to the one chosen in stress_tensor_method. The value of the latter is stored in stress_tensor and (if needed) it is the one used for dynamics, minimization,etc..",
      "dtypeStr": "f",
      "name": "stress_tensor_value",
      "shape": [
        3,
        3
      ],
      "superNames": [
        "section_stress_tensor",
        "stress_tensor_type"
      ],
      "units": "Pa"
    }, {
      "description": "A final value of the default stress tensor of energy_total calculated with stress_tensor_method.",
      "dtypeStr": "f",
      "name": "stress_tensor",
      "shape": [
        3,
        3
      ],
      "superNames": [
        "section_single_configuration_calculation",
        "stress_tensor_type"
      ],
      "units": "Pa"
    }, {
      "description": "Name of the system (for debugging/visualization purposes).",
      "dtypeStr": "C",
      "name": "system_name",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_system_description"
      ]
    }, {
      "description": "Target (user-imposed) value of the multiplicity $M=2S+1$ where $S$ is the total spin. It is an integer number. This value is not necessarly reached.",
      "dtypeStr": "i",
      "name": "target_multiplicity",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Wall-time needed for a calculation, using calculation_method_current.",
      "dtypeStr": "f",
      "name": "time_calculation",
      "repeats": true,
      "shape": [],
      "superNames": [
        "time_info",
        "section_single_configuration_calculation"
      ],
      "units": "s"
    }, {
      "description": "Information on date and timings.",
      "kindStr": "type_abstract_document_content",
      "name": "time_info",
      "superNames": [
        "accessory_info"
      ]
    }, {
      "description": "End time of the run on CPU 1.",
      "dtypeStr": "f",
      "name": "time_run_cpu1_end",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_run"
      ],
      "units": "s"
    }, {
      "description": "Start time of the run on CPU 1.",
      "dtypeStr": "f",
      "name": "time_run_cpu1_start",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_run"
      ],
      "units": "s"
    }, {
      "description": "End date of run stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds.",
      "dtypeStr": "f",
      "name": "time_run_date_end",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_run"
      ],
      "units": "s"
    }, {
      "description": "Start date of the run stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds.",
      "dtypeStr": "f",
      "name": "time_run_date_start",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_run"
      ],
      "units": "s"
    }, {
      "description": "Internal wall-clock time at the end of the run.",
      "dtypeStr": "f",
      "name": "time_run_wall_end",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_run"
      ],
      "units": "s"
    }, {
      "description": "Internal wall-clock time at the start of the run.",
      "dtypeStr": "f",
      "name": "time_run_wall_start",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_run"
      ],
      "units": "s"
    }, {
      "description": "End time of an scf iteration on CPU 1.",
      "dtypeStr": "f",
      "name": "time_scf_iteration_cpu1_end",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_scf_iteration"
      ],
      "units": "s"
    }, {
      "description": "Start time of an scf iteration on CPU 1.",
      "dtypeStr": "f",
      "name": "time_scf_iteration_cpu1_start",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_scf_iteration"
      ],
      "units": "s"
    }, {
      "description": "End date of scf stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds.",
      "dtypeStr": "f",
      "name": "time_scf_iteration_date_end",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_scf_iteration"
      ],
      "units": "s"
    }, {
      "description": "Start date of an scf iteration stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds.",
      "dtypeStr": "f",
      "name": "time_scf_iteration_date_start",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_scf_iteration"
      ],
      "units": "s"
    }, {
      "description": "Internal wall clock time at the end of an scf iteration.",
      "dtypeStr": "f",
      "name": "time_scf_iteration_wall_end",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_scf_iteration"
      ],
      "units": "s"
    }, {
      "description": "Internal wall clock time at the start of an scf iteration.",
      "dtypeStr": "f",
      "name": "time_scf_iteration_wall_start",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_scf_iteration"
      ],
      "units": "s"
    }, {
      "description": "End time of the single configuration calculation on CPU 1.",
      "dtypeStr": "f",
      "name": "time_single_configuration_calculation_cpu1_end",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_single_configuration_calculation"
      ],
      "units": "s"
    }, {
      "description": "Start time of the single configuration calculation on CPU 1.",
      "dtypeStr": "f",
      "name": "time_single_configuration_calculation_cpu1_start",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_single_configuration_calculation"
      ],
      "units": "s"
    }, {
      "description": "End date of the single configuration calculation stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds. Default to GMT timezone for date and times without timezone.",
      "dtypeStr": "f",
      "name": "time_single_configuration_calculation_date_end",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_single_configuration_calculation"
      ],
      "units": "s"
    }, {
      "description": "Start date of the single configuration calculation stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds. Default to GMT timezone for date and times without timezone.",
      "dtypeStr": "f",
      "name": "time_single_configuration_calculation_date_start",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_single_configuration_calculation"
      ],
      "units": "s"
    }, {
      "description": "Internal wall clock time at the end of the single configuration calculation.",
      "dtypeStr": "f",
      "name": "time_single_configuration_calculation_wall_end",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_single_configuration_calculation"
      ],
      "units": "s"
    }, {
      "description": "Internal wall clock time at the start of the single configuration calculation.",
      "dtypeStr": "f",
      "name": "time_single_configuration_calculation_wall_start",
      "repeats": false,
      "shape": [],
      "superNames": [
        "time_info",
        "section_single_configuration_calculation"
      ],
      "units": "s"
    }, {
      "description": "Reference to the topology used for this system; if not given, the trivial topology should be assumed.",
      "dtypeStr": "r",
      "name": "topology_ref",
      "referencedSections": [
        "section_topology"
      ],
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_system_description"
      ]
    }, {
      "description": "Total charge of the system.",
      "dtypeStr": "i",
      "name": "total_charge",
      "shape": [],
      "superNames": [
        "section_method"
      ],
      "units": "C"
    }, {