... | ... | @@ -89,3 +89,527 @@ DATASET "/RcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/C-EE2qc_XLeNhj4VC1vjZGV-JXVtx/section_ru |
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}
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```
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Full example:
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```
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section_system" {
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DATASET "atom_labels-index" {
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DATATYPE H5T_STD_I64LE
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DATASPACE SIMPLE { ( 3, 3 ) / ( H5S_UNLIMITED, 3 ) }
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DATA {
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(0,0): 0, 0, 2,
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(1,0): 1, 1, 2,
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(2,0): 2, 2, 2
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "i64"
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}
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}
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}
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DATASET "atom_labels-v.C" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 3, 2 ) / ( H5S_UNLIMITED, 2 ) }
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DATA {
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(0,0): "Sn", "Sn",
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(1,0): "Sn", "Sn",
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(2,0): "Sn", "Sn"
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "C"
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}
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}
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}
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DATASET "atom_positions-index" {
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DATATYPE H5T_STD_I64LE
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DATASPACE SIMPLE { ( 3, 3 ) / ( H5S_UNLIMITED, 3 ) }
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DATA {
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(0,0): 0, 0, 2,
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(1,0): 1, 1, 2,
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(2,0): 2, 2, 2
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "i64"
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}
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}
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}
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DATASET "atom_positions-v.C" {
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DATATYPE H5T_IEEE_F64LE
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DATASPACE SIMPLE { ( 3, 2, 3 ) / ( H5S_UNLIMITED, 2, 3 ) }
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DATA {
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(0,0,0): 0, 0, 0,
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(0,1,0): 1.68681e-10, -9.73881e-11, 2.81227e-10,
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(1,0,0): 0, 0, 0,
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(1,1,0): 1.68681e-10, -9.73881e-11, 2.81227e-10,
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(2,0,0): 0, 0, 0,
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(2,1,0): 1.68681e-10, -9.73881e-11, 2.81227e-10
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "f"
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}
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}
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}
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DATASET "atom_species-index" {
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DATATYPE H5T_STD_I64LE
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DATASPACE SIMPLE { ( 6, 1 ) / ( H5S_UNLIMITED, 1 ) }
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DATA {
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(0,0): 0,
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(1,0): 0,
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(2,0): 1,
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(3,0): 1,
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(4,0): 2,
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(5,0): 2
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "i64"
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}
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}
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}
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DATASET "atom_species-v" {
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DATATYPE H5T_STD_I32LE
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DATASPACE SIMPLE { ( 6, 1 ) / ( H5S_UNLIMITED, 1 ) }
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DATA {
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(0,0): 50,
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(1,0): 50,
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(2,0): 50,
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(3,0): 50,
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(4,0): 50,
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(5,0): 50
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "i"
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}
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}
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}
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DATASET "configuration_periodic_dimensions-index" {
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DATATYPE H5T_STD_I64LE
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DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
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DATA {
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(0,0): 0,
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(1,0): 1,
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(2,0): 2
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "i64"
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}
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}
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}
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DATASET "configuration_periodic_dimensions-v" {
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DATATYPE H5T_STD_I8LE
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DATASPACE SIMPLE { ( 3, 3 ) / ( H5S_UNLIMITED, 3 ) }
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DATA {
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(0,0): 1, 1, 1,
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(1,0): 1, 1, 1,
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(2,0): 1, 1, 1
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "b"
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}
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}
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}
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DATASET "configuration_raw_gid-index" {
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DATATYPE H5T_STD_I64LE
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DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
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DATA {
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(0,0): 0,
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(1,0): 1,
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(2,0): 2
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "i64"
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}
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}
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}
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DATASET "configuration_raw_gid-v" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
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DATA {
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(0,0): "sOOqDEFMMzV_Wz8ZWWu3t2tc3E8lw",
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(1,0): "sOOqDEFMMzV_Wz8ZWWu3t2tc3E8lw",
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(2,0): "sOOqDEFMMzV_Wz8ZWWu3t2tc3E8lw"
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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|
STRPAD H5T_STR_NULLTERM;
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|
CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "C"
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}
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}
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}
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DATASET "lattice_vectors-index" {
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DATATYPE H5T_STD_I64LE
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DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
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DATA {
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(0,0): 0,
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(1,0): 1,
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(2,0): 2
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "i64"
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}
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}
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}
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DATASET "lattice_vectors-v" {
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DATATYPE H5T_IEEE_F64LE
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DATASPACE SIMPLE { ( 3, 3, 3 ) / ( H5S_UNLIMITED, 3, 3 ) }
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DATA {
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(0,0,0): 1.68681e-10, -2.92164e-10, 0,
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(0,1,0): 1.68681e-10, 2.92164e-10, 0,
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(0,2,0): 0, 0, 5.62454e-10,
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(1,0,0): 1.68681e-10, -2.92164e-10, 0,
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(1,1,0): 1.68681e-10, 2.92164e-10, 0,
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|
(1,2,0): 0, 0, 5.62454e-10,
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(2,0,0): 1.68681e-10, -2.92164e-10, 0,
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(2,1,0): 1.68681e-10, 2.92164e-10, 0,
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(2,2,0): 0, 0, 5.62454e-10
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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(0): "f"
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}
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}
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}
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DATASET "prototype_label-index" {
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DATATYPE H5T_STD_I64LE
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DATASPACE SIMPLE { ( 2, 1 ) / ( H5S_UNLIMITED, 1 ) }
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DATA {
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(0,0): 0,
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(1,0): 2
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}
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ATTRIBUTE "dtypeStr" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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|
STRPAD H5T_STR_NULLTERM;
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CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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|
(0): "i64"
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}
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}
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}
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DATASET "prototype_label-v" {
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DATATYPE H5T_STRING {
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STRSIZE H5T_VARIABLE;
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STRPAD H5T_STR_NULLTERM;
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|
CSET H5T_CSET_ASCII;
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CTYPE H5T_C_S1;
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}
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DATASPACE SIMPLE { ( 2, 1 ) / ( H5S_UNLIMITED, 1 ) }
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DATA {
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(0,0): "194-Mg-hP2",
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(1,0): "194-Mg-hP2"
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}
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ATTRIBUTE "dtypeStr" {
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|
|
DATATYPE H5T_STRING {
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|
|
STRSIZE H5T_VARIABLE;
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|
|
STRPAD H5T_STR_NULLTERM;
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|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
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|
|
}
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|
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
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DATA {
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|
(0): "C"
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}
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}
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}
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DATASET "section_system-index" {
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DATATYPE H5T_STD_I64LE
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DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
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|
DATA {
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|
|
(0,0): 0,
|
|
|
(1,0): 0,
|
|
|
(2,0): 0
|
|
|
}
|
|
|
ATTRIBUTE "dtypeStr" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
|
|
DATA {
|
|
|
(0): "i64"
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|
|
}
|
|
|
}
|
|
|
}
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|
DATASET "simulation_cell-index" {
|
|
|
DATATYPE H5T_STD_I64LE
|
|
|
DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
|
|
|
DATA {
|
|
|
(0,0): 0,
|
|
|
(1,0): 1,
|
|
|
(2,0): 2
|
|
|
}
|
|
|
ATTRIBUTE "dtypeStr" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
|
|
DATA {
|
|
|
(0): "i64"
|
|
|
}
|
|
|
}
|
|
|
}
|
|
|
DATASET "simulation_cell-v" {
|
|
|
DATATYPE H5T_IEEE_F64LE
|
|
|
DATASPACE SIMPLE { ( 3, 3, 3 ) / ( H5S_UNLIMITED, 3, 3 ) }
|
|
|
DATA {
|
|
|
(0,0,0): 1.68681e-10, -2.92164e-10, 0,
|
|
|
(0,1,0): 1.68681e-10, 2.92164e-10, 0,
|
|
|
(0,2,0): 0, 0, 5.62454e-10,
|
|
|
(1,0,0): 1.68681e-10, -2.92164e-10, 0,
|
|
|
(1,1,0): 1.68681e-10, 2.92164e-10, 0,
|
|
|
(1,2,0): 0, 0, 5.62454e-10,
|
|
|
(2,0,0): 1.68681e-10, -2.92164e-10, 0,
|
|
|
(2,1,0): 1.68681e-10, 2.92164e-10, 0,
|
|
|
(2,2,0): 0, 0, 5.62454e-10
|
|
|
}
|
|
|
ATTRIBUTE "dtypeStr" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
|
|
DATA {
|
|
|
(0): "f"
|
|
|
}
|
|
|
}
|
|
|
}
|
|
|
DATASET "system_composition-index" {
|
|
|
DATATYPE H5T_STD_I64LE
|
|
|
DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
|
|
|
DATA {
|
|
|
(0,0): 0,
|
|
|
(1,0): 1,
|
|
|
(2,0): 2
|
|
|
}
|
|
|
ATTRIBUTE "dtypeStr" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
|
|
DATA {
|
|
|
(0): "i64"
|
|
|
}
|
|
|
}
|
|
|
}
|
|
|
DATASET "system_composition-v" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
|
|
|
DATA {
|
|
|
(0,0): "Sn2",
|
|
|
(1,0): "Sn2",
|
|
|
(2,0): "Sn2"
|
|
|
}
|
|
|
ATTRIBUTE "dtypeStr" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
|
|
DATA {
|
|
|
(0): "C"
|
|
|
}
|
|
|
}
|
|
|
}
|
|
|
DATASET "system_configuration_consistent-index" {
|
|
|
DATATYPE H5T_STD_I64LE
|
|
|
DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
|
|
|
DATA {
|
|
|
(0,0): 0,
|
|
|
(1,0): 1,
|
|
|
(2,0): 2
|
|
|
}
|
|
|
ATTRIBUTE "dtypeStr" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
|
|
DATA {
|
|
|
(0): "i64"
|
|
|
}
|
|
|
}
|
|
|
}
|
|
|
DATASET "system_configuration_consistent-v" {
|
|
|
DATATYPE H5T_STD_I8LE
|
|
|
DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
|
|
|
DATA {
|
|
|
(0,0): 1,
|
|
|
(1,0): 1,
|
|
|
(2,0): 1
|
|
|
}
|
|
|
ATTRIBUTE "dtypeStr" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
|
|
DATA {
|
|
|
(0): "b"
|
|
|
}
|
|
|
}
|
|
|
}
|
|
|
DATASET "system_reweighted_composition-index" {
|
|
|
DATATYPE H5T_STD_I64LE
|
|
|
DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
|
|
|
DATA {
|
|
|
(0,0): 0,
|
|
|
(1,0): 1,
|
|
|
(2,0): 2
|
|
|
}
|
|
|
ATTRIBUTE "dtypeStr" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
|
|
DATA {
|
|
|
(0): "i64"
|
|
|
}
|
|
|
}
|
|
|
}
|
|
|
DATASET "system_reweighted_composition-v" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
STRPAD H5T_STR_NULLTERM;
|
|
|
CSET H5T_CSET_ASCII;
|
|
|
CTYPE H5T_C_S1;
|
|
|
}
|
|
|
DATASPACE SIMPLE { ( 3, 1 ) / ( H5S_UNLIMITED, 1 ) }
|
|
|
DATA {
|
|
|
(0,0): "Sn100",
|
|
|
(1,0): "Sn100",
|
|
|
(2,0): "Sn100"
|
|
|
}
|
|
|
ATTRIBUTE "dtypeStr" {
|
|
|
DATATYPE H5T_STRING {
|
|
|
STRSIZE H5T_VARIABLE;
|
|
|
|
|
|
```
|
|
|
|