elastic.nomadmetainfo.json 11.9 KB
Newer Older
1
{
2 3 4 5
  "type":"nomad_meta_info_1_0",
  "name":"elastic",
  "description":"meta info used by the elastic parser, all names are expected to start with x_elastic",
  "dependencies":[{
6
    "relativePath":"common.nomadmetainfo.json"
7
  },{
8
    "relativePath":"public.nomadmetainfo.json"
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
  }],
  "metaInfos":[{
    "name":"x_elastic_2nd_order_constants_compliance_matrix",
    "description":"Elastic compliance matrix in 1/GPa",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa_1",
    "dtypeStr":"f",
    "shape":[6,6]
  },{
    "name":"x_elastic_2nd_order_constants_matrix",
    "description":"2nd order elastic constant (stiffness) matrix in GPa",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f",
    "shape":[6,6]
  },{
    "name":"x_elastic_2nd_order_constants_notation_matrix",
    "description":"Symmetry of the second-order elastic constant matrix in Voigt notation",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"C",
    "shape":[6,6]
  },{
    "name":"x_elastic_3rd_order_constants_matrix",
    "description":"3rd order elastic constant (stiffness) matrix in GPa",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f",
    "shape":[6,6,6]
  },{
    "name":"x_elastic_calculation_method",
    "description":"Method of calculation",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"x_elastic_code",
    "description":"Code used for the calculation of the elastic constants",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"x_elastic_deformation_types",
    "description":"deformation types",
    "superNames":["section_method"],
    "dtypeStr":"C",
    "shape":["x_elastic_number_of_deformations",6]
  },{
    "name":"x_elastic_eigenvalues",
    "description":"Eigemvalues of the stiffness matrix",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f",
    "shape":[6]
  },{
    "name":"x_elastic_elastic_constant_order",
    "description":"Order of the elastic constant",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"x_elastic_fitting_parameters_eta",
    "description":"eta values used to calculate the elastic constants",
    "superNames":["x_elastic_section_fitting_parameters"],
    "dtypeStr":"f",
    "shape":["x_elastic_number_of_deformations"]
71 72 73 74 75 76 77
  },{
    "name":"x_elastic_fitting_parameters_polinomial_order",
    "description":"polynomial order used to fit the Energy vs. volume curve and to calculate the elastic constants",
    "superNames":["x_elastic_section_fitting_parameters"],
    "dtypeStr":"i",
    "shape":["x_elastic_number_of_deformations"],
    "meta_deprecated":true
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
  },{
    "name":"x_elastic_fitting_parameters_polynomial_order",
    "description":"polynomial order used to fit the Energy vs. volume curve and to calculate the elastic constants",
    "superNames":["x_elastic_section_fitting_parameters"],
    "dtypeStr":"i",
    "shape":["x_elastic_number_of_deformations"]
  },{
    "name":"x_elastic_hill_bulk_modulus",
    "description":"Hill bulk modulus",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_hill_poisson_ratio",
    "description":"Hill Poisson ratio",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_elastic_hill_shear_modulus",
    "description":"Hill shear modulus",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_hill_young_modulus",
    "description":"Hill Young modulus",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_max_lagrangian_strain",
    "description":"Maximum lagrangian strain used to calculate the elastic constants",
    "superNames":["section_method"],
    "dtypeStr":"f"
  },{
    "name":"x_elastic_number_of_deformations",
    "description":"number of deformed structures equally spaced in strain, which are generated between the maximum negative strain and the maximum positive one",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"x_elastic_number_of_distorted_structures",
    "description":"Number of distorted structures used to calculate the elastic constants",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"x_elastic_reuss_bulk_modulus",
    "description":"Reuss bulk modulus",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_reuss_poisson_ratio",
    "description":"Reuss Poisson ratio",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_elastic_reuss_shear_modulus",
    "description":"Reuss shear modulus",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_reuss_young_modulus",
    "description":"Reuss Young modulus",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_section_fitting_parameters",
    "kindStr":"type_section",
    "description":"section collecting the fitting parameters used to calculate the elastic constants",
    "superNames":["section_method"]
  },{
    "name":"x_elastic_section_strain_diagrams",
    "kindStr":"type_section",
    "description":"section collecting the data of the strain diagrams",
    "superNames":["section_single_configuration_calculation"]
  },{
    "name":"x_elastic_space_group_number",
    "description":"Space-group number of the system",
    "superNames":["section_system"],
    "dtypeStr":"i"
  },{
    "name":"x_elastic_strain_diagram_eta_values",
    "description":"eta values used the strain diagrams",
    "superNames":["x_elastic_section_strain_diagrams"],
    "dtypeStr":"f",
    "shape":["x_elastic_number_of_deformations","x_elastic_strain_diagram_number_of_eta"]
  },{
    "name":"x_elastic_strain_diagram_number_of_eta",
    "description":"Number of strain values used in the strain diagram",
    "superNames":["x_elastic_section_strain_diagrams"],
    "dtypeStr":"i"
171 172 173 174 175 176
  },{
    "name":"x_elastic_strain_diagram_polinomial_fit_order",
    "description":"Order of the polynomial fit",
    "superNames":["x_elastic_section_strain_diagrams"],
    "dtypeStr":"i",
    "meta_deprecated":true
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
  },{
    "name":"x_elastic_strain_diagram_polynomial_fit_order",
    "description":"Order of the polynomial fit",
    "superNames":["x_elastic_section_strain_diagrams"],
    "dtypeStr":"i"
  },{
    "name":"x_elastic_strain_diagram_stress_voigt_component",
    "description":"Voigt component of the deformation for the stress approach",
    "superNames":["x_elastic_section_strain_diagrams"],
    "dtypeStr":"i"
  },{
    "name":"x_elastic_strain_diagram_type",
    "description":"Kind of strain diagram. Possible values are: energy; Lagrangian-stress; Physical-stress; cross-validation (cross-validation error); d2e (second derivative of the energy with respect to the strain); dtn (first derivative of the stress with respect to the strain)",
    "superNames":["x_elastic_section_strain_diagrams"],
    "dtypeStr":"C"
  },{
    "name":"x_elastic_strain_diagram_values",
    "description":"Values of the energy(units:J)/d2e(units:Pa)/cross-validation (depending on the value of x_elastic_strain_diagram_type)",
    "superNames":["x_elastic_section_strain_diagrams"],
    "dtypeStr":"f",
    "shape":["x_elastic_number_of_deformations","x_elastic_strain_diagram_number_of_eta"]
  },{
    "name":"x_elastic_unit_cell_volume",
    "description":"Volume of the equilibrium unit cell",
    "superNames":["section_system"],
    "dtypeStr":"f"
  },{
    "name":"x_elastic_voigt_bulk_modulus",
    "description":"Voigt bulk modulus",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_voigt_poisson_ratio",
    "description":"Voigt Poisson ratio",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_elastic_voigt_shear_modulus",
    "description":"Voigt shear modulus",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_voigt_young_modulus",
    "description":"Voigt Young modulus",
    "superNames":["section_single_configuration_calculation"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_wien2k_angle_between_unit_axis_alfa",
    "description":"wien2k unit cell parameters - alfa",
    "superNames":["section_system"],
    "dtypeStr":"f"
  },{
    "name":"x_elastic_wien2k_angle_between_unit_axis_beta",
    "description":"wien2k unit cell parameters - beta",
    "superNames":["section_system"],
    "dtypeStr":"f"
  },{
    "name":"x_elastic_wien2k_angle_between_unit_axis_gamma",
    "description":"wien2k unit cell parameters - gamma",
    "superNames":["section_system"],
    "dtypeStr":"f"
  },{
    "name":"x_elastic_wien2k_atom_name",
    "description":"wien2k: name of atom, labelling non-equvalent atoms",
    "superNames":["x_elastic_wien2k_section_equiv_atoms"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_elastic_wien2k_atom_pos_x",
    "description":"wien2k: position of atom x in internal units",
    "superNames":["x_elastic_wien2k_section_equiv_atoms"],
    "units":"m",
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_elastic_wien2k_atom_pos_y",
    "description":"wien2k: position of atom y in internal units",
    "superNames":["x_elastic_wien2k_section_equiv_atoms"],
    "units":"m",
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_elastic_wien2k_atom_pos_z",
    "description":"wien2k: position of atom z  in internal units",
    "superNames":["x_elastic_wien2k_section_equiv_atoms"],
    "units":"m",
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_elastic_wien2k_atomic_number_z",
    "description":"wien2k: atomic number Z",
    "superNames":["x_elastic_wien2k_section_equiv_atoms"],
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_elastic_wien2k_calc_mode",
    "description":"wien2k: relativistic or nonrelativistic calculation mode",
    "superNames":["section_system"],
    "dtypeStr":"C"
  },{
    "name":"x_elastic_wien2k_nonequiv_atoms",
    "description":"wien2k: number of inequivalent atoms in the unit cell",
    "superNames":["section_system"],
    "dtypeStr":"i"
  },{
    "name":"x_elastic_wien2k_npt",
    "description":"wien2k: number of radial mesh points",
    "superNames":["x_elastic_wien2k_section_equiv_atoms"],
    "dtypeStr":"i",
    "repeats":true
  },{
    "name":"x_elastic_wien2k_r0",
    "description":"wien2k: first radial mesh point",
    "superNames":["x_elastic_wien2k_section_equiv_atoms"],
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_elastic_wien2k_rmt",
    "description":"wien2k: atomic sphere radius (muffin-tin radius)",
    "superNames":["x_elastic_wien2k_section_equiv_atoms"],
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_elastic_wien2k_section_equiv_atoms",
    "kindStr":"type_section",
    "description":"section containing a class of wien2k equivalent atoms",
    "superNames":["section_system"]
  },{
    "name":"x_elastic_wien2k_system_namein",
    "description":"wien2k: user given name for this system given in the struct file",
    "superNames":["section_system"],
    "dtypeStr":"C"
  },{
    "name":"x_elastic_wien2k_unit_cell_param_a",
    "description":"wien2k unit cell parameters - a",
    "superNames":["section_system"],
    "units":"m",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_wien2k_unit_cell_param_b",
    "description":"wien2k unit cell parameters - b",
    "superNames":["section_system"],
    "units":"m",
    "dtypeStr":"f"
  },{
    "name":"x_elastic_wien2k_unit_cell_param_c",
    "description":"wien2k unit cell parameters - c",
    "superNames":["section_system"],
    "units":"m",
    "dtypeStr":"f"
  }]
331
}