# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/34ca775b-d0f1-4901-8897-8663261f4260/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Cd4P2Cl3 / Pa-3 (205) / materials id 29746](https://mdr.nims.go.jp/datasets/33f71b18-905c-4574-99a5-1120ec2bde7c) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: P # 8 coordinates: [ 0.051724509999998, 0.051724509999998, 0.051724509999998 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.104056460000001, 0.604056460000001, 0.895943539999999 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.895943539999999, 0.104056460000001, 0.604056460000001 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.604056460000001, 0.895943539999999, 0.104056460000001 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.395943539999999, 0.395943539999999, 0.395943539999999 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.895943539999999, 0.395943539999999, 0.104056460000001 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.104056460000001, 0.895943539999999, 0.395943539999999 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.395943539999999, 0.104056460000001, 0.895943539999999 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.604056460000001, 0.604056460000001, 0.604056460000001 ] mass: 30.973762 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.186497830000003, 0.570339199999999, 0.232149789999998 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.232149789999998, 0.186497830000003, 0.570339199999999 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.570339199999999, 0.232149789999998, 0.186497830000003 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.929660800000001, 0.767850210000002, 0.686497830000003 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.732149789999998, 0.313502169999997, 0.429660800000001 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.429660800000001, 0.732149789999998, 0.313502169999997 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.267850210000002, 0.813502169999997, 0.070339199999998 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.767850210000002, 0.686497830000003, 0.929660800000001 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.070339199999998, 0.267850210000002, 0.813502169999997 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.686497830000003, 0.929660800000001, 0.767850210000002 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.813502169999997, 0.070339199999998, 0.267850210000002 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.313502169999997, 0.429660800000001, 0.732149789999998 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.813502169999997, 0.429660800000001, 0.767850210000002 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.767850210000002, 0.813502169999997, 0.429660800000001 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.429660800000001, 0.767850210000002, 0.813502169999997 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.070339199999998, 0.232149789999998, 0.313502169999997 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.267850210000002, 0.686497830000003, 0.570339199999999 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.570339199999999, 0.267850210000002, 0.686497830000003 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.732149789999998, 0.186497830000003, 0.929660800000001 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.232149789999998, 0.313502169999997, 0.070339199999998 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.929660800000001, 0.732149789999998, 0.186497830000003 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.313502169999997, 0.070339199999998, 0.232149789999998 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.186497830000003, 0.929660800000001, 0.732149789999998 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.686497830000003, 0.570339199999999, 0.267850210000002 ] mass: 35.453000 reduced_to: 40 - symbol: Cd # 41 coordinates: [ 0.221802420000000, 0.721802420000000, 0.778197580000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.778197580000000, 0.221802420000000, 0.721802420000000 ] mass: 112.411000 reduced_to: 42 - symbol: Cd # 43 coordinates: [ 0.721802420000000, 0.778197580000000, 0.221802420000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 44 coordinates: [ 0.278197580000000, 0.278197580000000, 0.278197580000000 ] mass: 112.411000 reduced_to: 44 - symbol: Cd # 45 coordinates: [ 0.778197580000000, 0.278197580000000, 0.221802420000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.221802420000000, 0.778197580000000, 0.278197580000000 ] mass: 112.411000 reduced_to: 46 - symbol: Cd # 47 coordinates: [ 0.278197580000000, 0.221802420000000, 0.778197580000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 48 coordinates: [ 0.721802420000000, 0.721802420000000, 0.721802420000000 ] mass: 112.411000 reduced_to: 48 - symbol: Cd # 49 coordinates: [ 0.248709260000003, 0.526585480000001, 0.014635890000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.014635890000000, 0.248709260000003, 0.526585480000001 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 51 coordinates: [ 0.526585480000001, 0.014635890000000, 0.248709260000003 ] mass: 112.411000 reduced_to: 51 - symbol: Cd # 52 coordinates: [ 0.973414519999999, 0.985364110000000, 0.748709260000003 ] mass: 112.411000 reduced_to: 52 - symbol: Cd # 53 coordinates: [ 0.514635890000000, 0.251290739999997, 0.473414519999999 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 54 coordinates: [ 0.473414519999999, 0.514635890000000, 0.251290739999997 ] mass: 112.411000 reduced_to: 54 - symbol: Cd # 55 coordinates: [ 0.485364110000000, 0.751290739999997, 0.026585480000001 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 56 coordinates: [ 0.985364110000000, 0.748709260000003, 0.973414519999999 ] mass: 112.411000 reduced_to: 56 - symbol: Cd # 57 coordinates: [ 0.026585480000001, 0.485364110000000, 0.751290739999997 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.748709260000003, 0.973414519999999, 0.985364110000000 ] mass: 112.411000 reduced_to: 58 - symbol: Cd # 59 coordinates: [ 0.751290739999997, 0.026585480000001, 0.485364110000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 60 coordinates: [ 0.251290739999997, 0.473414519999999, 0.514635890000000 ] mass: 112.411000 reduced_to: 60 - symbol: Cd # 61 coordinates: [ 0.751290739999997, 0.473414519999999, 0.985364110000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 62 coordinates: [ 0.985364110000000, 0.751290739999997, 0.473414519999999 ] mass: 112.411000 reduced_to: 62 - symbol: Cd # 63 coordinates: [ 0.473414519999999, 0.985364110000000, 0.751290739999997 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 64 coordinates: [ 0.026585480000001, 0.014635890000000, 0.251290739999997 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 65 coordinates: [ 0.485364110000000, 0.748709260000003, 0.526585480000001 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.526585480000001, 0.485364110000000, 0.748709260000003 ] mass: 112.411000 reduced_to: 66 - symbol: Cd # 67 coordinates: [ 0.514635890000000, 0.248709260000003, 0.973414519999999 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 68 coordinates: [ 0.014635890000000, 0.251290739999997, 0.026585480000001 ] mass: 112.411000 reduced_to: 68 - symbol: Cd # 69 coordinates: [ 0.973414519999999, 0.514635890000000, 0.248709260000003 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.251290739999997, 0.026585480000001, 0.014635890000000 ] mass: 112.411000 reduced_to: 70 - symbol: Cd # 71 coordinates: [ 0.248709260000003, 0.973414519999999, 0.514635890000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 72 coordinates: [ 0.748709260000003, 0.526585480000001, 0.485364110000000 ] mass: 112.411000 reduced_to: 72nac: born_effective_charge: - # 1 (P) - [ -1.005791371111112, -0.275718490000000, -0.322736860000000 ] - [ -0.322736860000000, -1.005791371111112, 0.275718490000000 ] - [ -0.275718490000000, 0.322736860000000, -1.005791371111112 ] - # 2 (P) - [ -1.005791371111112, -0.275718490000000, 0.322736860000000 ] - [ -0.322736860000000, -1.005791371111112, -0.275718490000000 ] - [ 0.275718490000000, -0.322736860000000, -1.005791371111112 ] - # 3 (P) - [ -1.005791371111112, 0.275718490000000, -0.322736860000000 ] - [ 0.322736860000000, -1.005791371111112, -0.275718490000000 ] - [ -0.275718490000000, -0.322736860000000, -1.005791371111112 ] - # 4 (P) - [ -1.005791371111112, 0.275718490000000, 0.322736860000000 ] - [ 0.322736860000000, -1.005791371111112, 0.275718490000000 ] - [ 0.275718490000000, 0.322736860000000, -1.005791371111112 ] - # 5 (P) - [ -1.005791371111112, -0.275718490000000, -0.322736860000000 ] - [ -0.322736860000000, -1.005791371111112, 0.275718490000000 ] - [ -0.275718490000000, 0.322736860000000, -1.005791371111112 ] - # 6 (P) - [ -1.005791371111112, -0.275718490000000, 0.322736860000000 ] - [ -0.322736860000000, -1.005791371111112, -0.275718490000000 ] - [ 0.275718490000000, -0.322736860000000, -1.005791371111112 ] - # 7 (P) - [ -1.005791371111112, 0.275718490000000, -0.322736860000000 ] - [ 0.322736860000000, -1.005791371111112, -0.275718490000000 ] - [ -0.275718490000000, -0.322736860000000, -1.005791371111112 ] - # 8 (P) - [ -1.005791371111112, 0.275718490000000, 0.322736860000000 ] - [ 0.322736860000000, -1.005791371111112, 0.275718490000000 ] - [ 0.275718490000000, 0.322736860000000, -1.005791371111112 ] - # 9 (P) - [ -1.359722941111112, 0.122436930000000, -0.086317710000000 ] - [ 0.086317710000000, -1.359722941111112, -0.122436930000000 ] - [ -0.122436930000000, -0.086317710000000, -1.359722941111111 ] - # 10 (P) - [ -1.359722941111112, -0.122436930000000, -0.086317710000000 ] - [ -0.086317710000000, -1.359722941111112, 0.122436930000000 ] - [ -0.122436930000000, 0.086317710000000, -1.359722941111111 ] - # 11 (P) - [ -1.359722941111112, -0.122436930000000, 0.086317710000000 ] - [ -0.086317710000000, -1.359722941111112, -0.122436930000000 ] - [ 0.122436930000000, -0.086317710000000, -1.359722941111111 ] - # 12 (P) - [ -1.359722941111112, 0.122436930000000, 0.086317710000000 ] - [ 0.086317710000000, -1.359722941111112, 0.122436930000000 ] - [ 0.122436930000000, 0.086317710000000, -1.359722941111111 ] - # 13 (P) - [ -1.359722941111112, 0.122436930000000, -0.086317710000000 ] - [ 0.086317710000000, -1.359722941111112, -0.122436930000000 ] - [ -0.122436930000000, -0.086317710000000, -1.359722941111111 ] - # 14 (P) - [ -1.359722941111112, -0.122436930000000, -0.086317710000000 ] - [ -0.086317710000000, -1.359722941111112, 0.122436930000000 ] - [ -0.122436930000000, 0.086317710000000, -1.359722941111111 ] - # 15 (P) - [ -1.359722941111112, -0.122436930000000, 0.086317710000000 ] - [ -0.086317710000000, -1.359722941111112, -0.122436930000000 ] - [ 0.122436930000000, -0.086317710000000, -1.359722941111111 ] - # 16 (P) - [ -1.359722941111112, 0.122436930000000, 0.086317710000000 ] - [ 0.086317710000000, -1.359722941111112, 0.122436930000000 ] - [ 0.122436930000000, 0.086317710000000, -1.359722941111111 ] - # 17 (Cl) - [ -1.907578251111111, -0.272128160000000, 0.333590930000000 ] - [ -0.244495120000000, -1.701373111111111, -0.217271920000000 ] - [ 0.363853490000000, -0.287269670000000, -1.661587231111111 ] - # 18 (Cl) - [ -1.661587231111111, 0.363853490000000, -0.287269670000000 ] - [ 0.333590930000000, -1.907578251111111, -0.272128160000000 ] - [ -0.217271920000000, -0.244495120000000, -1.701373111111111 ] - # 19 (Cl) - [ -1.701373111111111, -0.217271920000000, -0.244495120000000 ] - [ -0.287269670000000, -1.661587231111111, 0.363853490000000 ] - [ -0.272128160000000, 0.333590930000000, -1.907578251111111 ] - # 20 (Cl) - [ -1.701373111111111, -0.217271920000000, 0.244495120000000 ] - [ -0.287269670000000, -1.661587231111111, -0.363853490000000 ] - [ 0.272128160000000, -0.333590930000000, -1.907578251111111 ] - # 21 (Cl) - [ -1.661587231111111, -0.363853490000000, 0.287269670000000 ] - [ -0.333590930000000, -1.907578251111111, -0.272128160000000 ] - [ 0.217271920000000, -0.244495120000000, -1.701373111111111 ] - # 22 (Cl) - [ -1.701373111111111, 0.217271920000000, -0.244495120000000 ] - [ 0.287269670000000, -1.661587231111111, -0.363853490000000 ] - [ -0.272128160000000, -0.333590930000000, -1.907578251111111 ] - # 23 (Cl) - [ -1.661587231111111, 0.363853490000000, 0.287269670000000 ] - [ 0.333590930000000, -1.907578251111111, 0.272128160000000 ] - [ 0.217271920000000, 0.244495120000000, -1.701373111111111 ] - # 24 (Cl) - [ -1.661587231111111, -0.363853490000000, -0.287269670000000 ] - [ -0.333590930000000, -1.907578251111111, 0.272128160000000 ] - [ -0.217271920000000, 0.244495120000000, -1.701373111111111 ] - # 25 (Cl) - [ -1.701373111111111, 0.217271920000000, 0.244495120000000 ] - [ 0.287269670000000, -1.661587231111111, 0.363853490000000 ] - [ 0.272128160000000, 0.333590930000000, -1.907578251111111 ] - # 26 (Cl) - [ -1.907578251111111, 0.272128160000000, -0.333590930000000 ] - [ 0.244495120000000, -1.701373111111111, -0.217271920000000 ] - [ -0.363853490000000, -0.287269670000000, -1.661587231111111 ] - # 27 (Cl) - [ -1.907578251111111, 0.272128160000000, 0.333590930000000 ] - [ 0.244495120000000, -1.701373111111111, 0.217271920000000 ] - [ 0.363853490000000, 0.287269670000000, -1.661587231111111 ] - # 28 (Cl) - [ -1.907578251111111, -0.272128160000000, -0.333590930000000 ] - [ -0.244495120000000, -1.701373111111111, 0.217271920000000 ] - [ -0.363853490000000, 0.287269670000000, -1.661587231111111 ] - # 29 (Cl) - [ -1.907578251111111, -0.272128160000000, 0.333590930000000 ] - [ -0.244495120000000, -1.701373111111111, -0.217271920000000 ] - [ 0.363853490000000, -0.287269670000000, -1.661587231111111 ] - # 30 (Cl) - [ -1.661587231111111, 0.363853490000000, -0.287269670000000 ] - [ 0.333590930000000, -1.907578251111111, -0.272128160000000 ] - [ -0.217271920000000, -0.244495120000000, -1.701373111111111 ] - # 31 (Cl) - [ -1.701373111111111, -0.217271920000000, -0.244495120000000 ] - [ -0.287269670000000, -1.661587231111111, 0.363853490000000 ] - [ -0.272128160000000, 0.333590930000000, -1.907578251111111 ] - # 32 (Cl) - [ -1.701373111111111, -0.217271920000000, 0.244495120000000 ] - [ -0.287269670000000, -1.661587231111111, -0.363853490000000 ] - [ 0.272128160000000, -0.333590930000000, -1.907578251111111 ] - # 33 (Cl) - [ -1.661587231111111, -0.363853490000000, 0.287269670000000 ] - [ -0.333590930000000, -1.907578251111111, -0.272128160000000 ] - [ 0.217271920000000, -0.244495120000000, -1.701373111111111 ] - # 34 (Cl) - [ -1.701373111111111, 0.217271920000000, -0.244495120000000 ] - [ 0.287269670000000, -1.661587231111111, -0.363853490000000 ] - [ -0.272128160000000, -0.333590930000000, -1.907578251111111 ] - # 35 (Cl) - [ -1.661587231111111, 0.363853490000000, 0.287269670000000 ] - [ 0.333590930000000, -1.907578251111111, 0.272128160000000 ] - [ 0.217271920000000, 0.244495120000000, -1.701373111111111 ] - # 36 (Cl) - [ -1.661587231111111, -0.363853490000000, -0.287269670000000 ] - [ -0.333590930000000, -1.907578251111111, 0.272128160000000 ] - [ -0.217271920000000, 0.244495120000000, -1.701373111111111 ] - # 37 (Cl) - [ -1.701373111111111, 0.217271920000000, 0.244495120000000 ] - [ 0.287269670000000, -1.661587231111111, 0.363853490000000 ] - [ 0.272128160000000, 0.333590930000000, -1.907578251111111 ] - # 38 (Cl) - [ -1.907578251111111, 0.272128160000000, -0.333590930000000 ] - [ 0.244495120000000, -1.701373111111111, -0.217271920000000 ] - [ -0.363853490000000, -0.287269670000000, -1.661587231111111 ] - # 39 (Cl) - [ -1.907578251111111, 0.272128160000000, 0.333590930000000 ] - [ 0.244495120000000, -1.701373111111111, 0.217271920000000 ] - [ 0.363853490000000, 0.287269670000000, -1.661587231111111 ] - # 40 (Cl) - [ -1.907578251111111, -0.272128160000000, -0.333590930000000 ] - [ -0.244495120000000, -1.701373111111111, 0.217271920000000 ] - [ -0.363853490000000, 0.287269670000000, -1.661587231111111 ] - # 41 (Cd) - [ 2.023811248888890, 0.082085010000000, -0.242228580000000 ] - [ 0.242228580000000, 2.023811248888890, -0.082085010000000 ] - [ -0.082085010000000, -0.242228580000000, 2.023811248888890 ] - # 42 (Cd) - [ 2.023811248888890, -0.082085010000000, -0.242228580000000 ] - [ -0.242228580000000, 2.023811248888890, 0.082085010000000 ] - [ -0.082085010000000, 0.242228580000000, 2.023811248888890 ] - # 43 (Cd) - [ 2.023811248888890, -0.082085010000000, 0.242228580000000 ] - [ -0.242228580000000, 2.023811248888890, -0.082085010000000 ] - [ 0.082085010000000, -0.242228580000000, 2.023811248888890 ] - # 44 (Cd) - [ 2.023811248888890, 0.082085010000000, 0.242228580000000 ] - [ 0.242228580000000, 2.023811248888890, 0.082085010000000 ] - [ 0.082085010000000, 0.242228580000000, 2.023811248888890 ] - # 45 (Cd) - [ 2.023811248888890, 0.082085010000000, -0.242228580000000 ] - [ 0.242228580000000, 2.023811248888890, -0.082085010000000 ] - [ -0.082085010000000, -0.242228580000000, 2.023811248888890 ] - # 46 (Cd) - [ 2.023811248888890, -0.082085010000000, -0.242228580000000 ] - [ -0.242228580000000, 2.023811248888890, 0.082085010000000 ] - [ -0.082085010000000, 0.242228580000000, 2.023811248888890 ] - # 47 (Cd) - [ 2.023811248888890, -0.082085010000000, 0.242228580000000 ] - [ -0.242228580000000, 2.023811248888890, -0.082085010000000 ] - [ 0.082085010000000, -0.242228580000000, 2.023811248888890 ] - # 48 (Cd) - [ 2.023811248888890, 0.082085010000000, 0.242228580000000 ] - [ 0.242228580000000, 2.023811248888890, 0.082085010000000 ] - [ 0.082085010000000, 0.242228580000000, 2.023811248888890 ] - # 49 (Cd) - [ 2.047073828888889, 0.070280180000000, 0.105733390000000 ] - [ -0.155809160000000, 1.722758658888888, -0.413281050000000 ] - [ 0.364610670000000, -0.448996230000000, 1.842409168888890 ] - # 50 (Cd) - [ 1.842409168888890, 0.364610670000000, -0.448996230000000 ] - [ 0.105733390000000, 2.047073828888889, 0.070280180000000 ] - [ -0.413281050000000, -0.155809160000000, 1.722758658888888 ] - # 51 (Cd) - [ 1.722758658888888, -0.413281050000000, -0.155809160000000 ] - [ -0.448996230000000, 1.842409168888890, 0.364610670000000 ] - [ 0.070280180000000, 0.105733390000000, 2.047073828888889 ] - # 52 (Cd) - [ 1.722758658888888, -0.413281050000000, 0.155809160000000 ] - [ -0.448996230000000, 1.842409168888890, -0.364610670000000 ] - [ -0.070280180000000, -0.105733390000000, 2.047073828888889 ] - # 53 (Cd) - [ 1.842409168888890, -0.364610670000000, 0.448996230000000 ] - [ -0.105733390000000, 2.047073828888889, 0.070280180000000 ] - [ 0.413281050000000, -0.155809160000000, 1.722758658888888 ] - # 54 (Cd) - [ 1.722758658888888, 0.413281050000000, -0.155809160000000 ] - [ 0.448996230000000, 1.842409168888890, -0.364610670000000 ] - [ 0.070280180000000, -0.105733390000000, 2.047073828888889 ] - # 55 (Cd) - [ 1.842409168888890, 0.364610670000000, 0.448996230000000 ] - [ 0.105733390000000, 2.047073828888889, -0.070280180000000 ] - [ 0.413281050000000, 0.155809160000000, 1.722758658888888 ] - # 56 (Cd) - [ 1.842409168888890, -0.364610670000000, -0.448996230000000 ] - [ -0.105733390000000, 2.047073828888889, -0.070280180000000 ] - [ -0.413281050000000, 0.155809160000000, 1.722758658888888 ] - # 57 (Cd) - [ 1.722758658888888, 0.413281050000000, 0.155809160000000 ] - [ 0.448996230000000, 1.842409168888890, 0.364610670000000 ] - [ -0.070280180000000, 0.105733390000000, 2.047073828888889 ] - # 58 (Cd) - [ 2.047073828888889, -0.070280180000000, -0.105733390000000 ] - [ 0.155809160000000, 1.722758658888888, -0.413281050000000 ] - [ -0.364610670000000, -0.448996230000000, 1.842409168888890 ] - # 59 (Cd) - [ 2.047073828888889, -0.070280180000000, 0.105733390000000 ] - [ 0.155809160000000, 1.722758658888888, 0.413281050000000 ] - [ 0.364610670000000, 0.448996230000000, 1.842409168888890 ] - # 60 (Cd) - [ 2.047073828888889, 0.070280180000000, -0.105733390000000 ] - [ -0.155809160000000, 1.722758658888888, 0.413281050000000 ] - [ -0.364610670000000, 0.448996230000000, 1.842409168888890 ] - # 61 (Cd) - [ 2.047073828888889, 0.070280180000000, 0.105733390000000 ] - [ -0.155809160000000, 1.722758658888888, -0.413281050000000 ] - [ 0.364610670000000, -0.448996230000000, 1.842409168888890 ] - # 62 (Cd) - [ 1.842409168888890, 0.364610670000000, -0.448996230000000 ] - [ 0.105733390000000, 2.047073828888889, 0.070280180000000 ] - [ -0.413281050000000, -0.155809160000000, 1.722758658888888 ] - # 63 (Cd) - [ 1.722758658888888, -0.413281050000000, -0.155809160000000 ] - [ -0.448996230000000, 1.842409168888890, 0.364610670000000 ] - [ 0.070280180000000, 0.105733390000000, 2.047073828888889 ] - # 64 (Cd) - [ 1.722758658888888, -0.413281050000000, 0.155809160000000 ] - [ -0.448996230000000, 1.842409168888890, -0.364610670000000 ] - [ -0.070280180000000, -0.105733390000000, 2.047073828888889 ] - # 65 (Cd) - [ 1.842409168888890, -0.364610670000000, 0.448996230000000 ] - [ -0.105733390000000, 2.047073828888889, 0.070280180000000 ] - [ 0.413281050000000, -0.155809160000000, 1.722758658888888 ] - # 66 (Cd) - [ 1.722758658888888, 0.413281050000000, -0.155809160000000 ] - [ 0.448996230000000, 1.842409168888890, -0.364610670000000 ] - [ 0.070280180000000, -0.105733390000000, 2.047073828888889 ] - # 67 (Cd) - [ 1.842409168888890, 0.364610670000000, 0.448996230000000 ] - [ 0.105733390000000, 2.047073828888889, -0.070280180000000 ] - [ 0.413281050000000, 0.155809160000000, 1.722758658888888 ] - # 68 (Cd) - [ 1.842409168888890, -0.364610670000000, -0.448996230000000 ] - [ -0.105733390000000, 2.047073828888889, -0.070280180000000 ] - [ -0.413281050000000, 0.155809160000000, 1.722758658888888 ] - # 69 (Cd) - [ 1.722758658888888, 0.413281050000000, 0.155809160000000 ] - [ 0.448996230000000, 1.842409168888890, 0.364610670000000 ] - [ -0.070280180000000, 0.105733390000000, 2.047073828888889 ] - # 70 (Cd) - [ 2.047073828888889, -0.070280180000000, -0.105733390000000 ] - [ 0.155809160000000, 1.722758658888888, -0.413281050000000 ] - [ -0.364610670000000, -0.448996230000000, 1.842409168888890 ] - # 71 (Cd) - [ 2.047073828888889, -0.070280180000000, 0.105733390000000 ] - [ 0.155809160000000, 1.722758658888888, 0.413281050000000 ] - [ 0.364610670000000, 0.448996230000000, 1.842409168888890 ] - # 72 (Cd) - [ 2.047073828888889, 0.070280180000000, -0.105733390000000 ] - [ -0.155809160000000, 1.722758658888888, 0.413281050000000 ] - [ -0.364610670000000, 0.448996230000000, 1.842409168888890 ] dielectric_constant: - [ 5.978144779999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.978144779999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.978144779999998 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0181140197162706, -0.0231791998828059, 0.0058827699692825 ] - [ -0.0073244719834525, -0.0265586555286677, -0.0118739179158855 ] - [ -0.0176272035658223, -0.0032645204070399, -0.0240546170404162 ] - [ -0.0101880906940940, -0.0017982289844864, 0.0281597084595752 ] - [ 0.0163825712707513, -0.0153572634159624, 0.0198938638512355 ] - [ -0.0135794825648375, -0.0141563606422253, 0.0226979097416156 ] - [ 0.0156413065558178, 0.0177379792183893, -0.0184584295777002 ] - [ 0.0006944293770459, -0.0073007460336657, -0.0290898070669472 ] - [ 0.0048535992893362, -0.0131008128934723, -0.0265482819683079 ] - [ 0.0006404112597276, -0.0298396756089073, -0.0030304509521843 ] - [ 0.0036783289412825, -0.0005339733365944, 0.0297688556830042 ] - [ 0.0035874271736887, -0.0217581960826072, -0.0203398935470247 ] - [ 0.0005496155131883, -0.0257270884487793, -0.0154212464715518 ] - [ -0.0094792367657444, -0.0144055623781169, 0.0245483979703186 ] - [ 0.0281719868207496, -0.0099963111840609, -0.0025323746332109 ] - [ 0.0050564535848657, -0.0259042360620142, 0.0142619364459227 ] - [ 0.0088551879749504, -0.0264629629367060, -0.0110135025554462 ] - [ -0.0129887259179035, -0.0103471731644161, 0.0249845753723206 ] - [ 0.0085542373016271, 0.0223945708936795, 0.0180363027995045 ] - [ 0.0035393185950527, -0.0171575577271874, 0.0243534686794499 ] - [ -0.0240901905793083, 0.0159482036115571, 0.0080819254770708 ] - [ -0.0096226216271224, -0.0062150627099136, -0.0277268488749277 ] - [ -0.0166374620159753, 0.0249098086061600, 0.0016420392417530 ] - [ -0.0257382045046257, -0.0092617813933437, -0.0123192627336209 ] - [ -0.0235124295848257, 0.0075428453749571, 0.0170373454114219 ] - [ 0.0155405028077445, -0.0253988914188820, 0.0036591101615459 ] - [ -0.0153871630348270, -0.0110019361053929, 0.0232850298619629 ] - [ -0.0067042997712352, 0.0240530771274903, 0.0166283446342809 ] - [ 0.0241460564928044, 0.0029123976050691, 0.0175637665674617 ] - [ -0.0036724270200254, 0.0253471559840565, -0.0156216184597659 ] - [ 0.0273011145107585, -0.0075937068755472, 0.0098480841973817 ] - [ 0.0297671779578909, 0.0013926174890954, -0.0034605971959073 ] - [ -0.0096322544558590, 0.0250220704902868, -0.0134579219226709 ] - [ -0.0149701696313769, -0.0015531098793809, 0.0259515292595710 ] - [ 0.0127376279292978, -0.0101818657205857, -0.0251809937290555 ] - [ -0.0145314613257902, 0.0234265457751459, 0.0118335786971675 ] - [ 0.0191860798916076, -0.0214751790421457, -0.0084089846890475 ] - [ -0.0021745104654826, -0.0020990655055839, 0.0298473688662631 ] - [ -0.0075748499075896, 0.0216923952496954, -0.0192888993259979 ] - [ -0.0231051538145605, 0.0164270513868286, 0.0098134524984836 ] - [ 0.0219576563099197, -0.0008423925812625, 0.0204242920101157 ] - [ -0.0219181132468166, 0.0189935760321955, 0.0076707484125691 ] - [ -0.0234363608354154, 0.0159017430627834, 0.0098930055270088 ] - [ -0.0052664800120795, 0.0184246038064707, 0.0230824210787550 ] - [ 0.0016340146057293, 0.0280846325517078, -0.0104203364007032 ] - [ 0.0056338771846336, 0.0178518617324834, 0.0234429191986143 ] - [ 0.0012454535690734, 0.0230584175639582, 0.0191509327410815 ] - [ -0.0114390404279152, -0.0208888029025591, -0.0182429785777038 ] - [ 0.0147965074857581, 0.0260968608366063, 0.0001312276598470 ] - [ 0.0084872861058860, -0.0286590895755949, 0.0025734333593201 ] - [ -0.0033691013832638, -0.0008505255314194, -0.0297980831965698 ] - [ 0.0274975907543393, -0.0057745942930299, -0.0105136370233035 ] - [ -0.0054545429603420, -0.0237868190754477, 0.0174480715084992 ] - [ -0.0060646281953140, 0.0180699845153203, 0.0231666990412680 ] - [ -0.0152356518824827, 0.0087936494681948, -0.0243011654195086 ] - [ -0.0013759464824871, 0.0259865575728208, 0.0149266740029989 ] - [ 0.0077456571355712, -0.0263861374659181, -0.0119906857672048 ] - [ -0.0031694285226368, -0.0256345411598346, 0.0152586048629827 ] - [ 0.0249433020190103, 0.0120139035463406, -0.0115541250628362 ] - [ 0.0076469568499045, -0.0231675926928594, -0.0174581413602212 ] - [ -0.0073295241463330, -0.0142123692834037, -0.0253828019560584 ] - [ -0.0102212933094858, -0.0212292849590142, 0.0185699386970026 ] - [ 0.0004027357087887, -0.0248773459808157, -0.0167617260716091 ] - [ 0.0283539326652251, -0.0097624273999429, 0.0008657445793788 ] - [ -0.0008341328407245, -0.0273596645033671, -0.0122781505393614 ] - [ 0.0289464959232973, -0.0075022213603462, -0.0024118558047479 ] - [ 0.0285677813830676, -0.0087103667188840, -0.0028304378586741 ] - [ -0.0186346906680561, -0.0233925809437694, -0.0023527559361434 ] - [ -0.0108697565595367, -0.0033198792818967, -0.0277637676458013 ] - [ -0.0071682775106499, -0.0269055657725139, 0.0111671987531001 ] - [ -0.0176740867341985, 0.0187681091685828, -0.0153422533008742 ] - [ 0.0124024896588855, 0.0268723253693858, 0.0049047303191003 ] - # 2 - [ -0.0222521982072769, -0.0021506621197518, -0.0200053574672068 ] - [ 0.0163379348950019, -0.0145330188769745, 0.0205393097665959 ] - [ 0.0299022621195411, 0.0023876277638538, 0.0003923694630507 ] - [ -0.0098053969106184, -0.0257165040188745, -0.0119379903029131 ] - [ -0.0079210741869787, -0.0262488837467704, 0.0121759059528610 ] - [ 0.0169818643172959, -0.0133188167146141, 0.0208380758620240 ] - [ -0.0155372907230518, -0.0146382065857589, -0.0210787927771021 ] - [ -0.0069695377754599, 0.0026466388841220, -0.0290589202451414 ] - [ 0.0222478787108088, -0.0025157448801668, -0.0199675466837329 ] - [ -0.0190482205566126, 0.0097618787902067, -0.0210207282488489 ] - [ 0.0263531418217723, 0.0097747119821369, -0.0104865114212415 ] - [ 0.0296162629684651, -0.0044667806893564, -0.0017102157922065 ] - [ 0.0151917579407188, -0.0250532129244623, -0.0064456972339818 ] - [ 0.0211530049668263, 0.0206950151831264, -0.0049261270226811 ] - [ -0.0089769463283104, -0.0237578345945677, 0.0159680847316075 ] - [ 0.0186755421157328, 0.0014445093199129, -0.0234336834387635 ] - [ 0.0141597943536604, 0.0117900138241496, -0.0236747924571348 ] - [ 0.0107956868031420, 0.0248207963924555, -0.0129375891453057 ] - [ -0.0177612992884587, 0.0232203095558846, -0.0067344986238539 ] - [ 0.0093360941835422, -0.0085063787187579, 0.0272117413351129 ] - [ 0.0000415645792244, 0.0171967647385415, 0.0245818948601000 ] - [ -0.0185337213767418, 0.0215329339192096, 0.0096350365209613 ] - [ 0.0291932957778204, -0.0021186676836335, 0.0065774409062357 ] - [ 0.0209873243032461, -0.0209030538009422, 0.0047533735793952 ] - [ -0.0099775566514782, -0.0243652139555120, -0.0143800108542610 ] - [ 0.0077251013837290, -0.0281260865402830, 0.0070175540282649 ] - [ -0.0198542500855799, 0.0148661992268618, -0.0168761628958275 ] - [ 0.0052815474508403, -0.0293244611788274, -0.0034901623308901 ] - [ 0.0192714253403622, -0.0200623278353200, 0.0112301009425112 ] - [ -0.0260605584367128, 0.0022964037940994, -0.0146824324817492 ] - [ 0.0142195041688016, 0.0231215671824327, -0.0127749298323586 ] - [ -0.0017584887355064, 0.0101551469311494, 0.0281741141506501 ] - [ -0.0242520819363214, 0.0172493272042502, 0.0037811681732859 ] - [ 0.0063839139845654, 0.0010201784259193, -0.0292951340365078 ] - [ 0.0121820918090932, 0.0227115122915521, 0.0153552547548226 ] - [ -0.0076810006736992, -0.0222695817258836, 0.0185760049096899 ] - [ 0.0184862224195457, 0.0005047886273605, -0.0236221245678024 ] - [ 0.0089295104034255, -0.0250178204297843, 0.0139417540108189 ] - [ 0.0156074326674957, -0.0180307570264107, 0.0182016440626700 ] - [ 0.0084261146740663, -0.0193920472034140, 0.0212826007987757 ] - [ -0.0093252375600326, 0.0249450951710799, -0.0138123919490695 ] - [ -0.0178835639560945, 0.0193416380125033, 0.0143554581682914 ] - [ -0.0020247152994889, 0.0225589364117085, -0.0196721863535426 ] - [ 0.0262764613169906, -0.0041752225228265, -0.0138605590630962 ] - [ 0.0081496011871378, 0.0078207553947531, 0.0277924411584525 ] - [ -0.0176563744677324, -0.0242536346828795, 0.0001168132040166 ] - [ 0.0221562402141446, -0.0170302649368109, -0.0109119702966583 ] - [ -0.0082671148849535, 0.0288381972179798, -0.0001148594614506 ] - [ 0.0204134560914259, 0.0152394924919001, 0.0158445157386632 ] - [ 0.0062073827141555, 0.0035975471465536, 0.0291294705473396 ] - [ 0.0279855216422051, 0.0089102660782044, 0.0061170039095355 ] - [ 0.0152423231054426, -0.0042169546131586, -0.0254929182350678 ] - [ 0.0020133344252072, -0.0296289181712176, -0.0042513165602632 ] - [ 0.0047549023856234, -0.0197869971772931, 0.0220423602640232 ] - [ -0.0283820753249764, 0.0097038021866020, -0.0005422392190385 ] - [ -0.0222850349983250, 0.0185485414589785, -0.0077025206827367 ] - [ 0.0111620077883670, 0.0138637397298217, -0.0241496646526654 ] - [ -0.0200189002226096, -0.0003772759566674, -0.0223405751208361 ] - [ -0.0084543092265202, 0.0249867847743954, 0.0142893401576286 ] - [ -0.0061523797652049, -0.0196692309775338, -0.0218006783375454 ] - [ 0.0189793014662747, -0.0228115212065720, 0.0044068828092406 ] - [ -0.0045130873207975, 0.0295939019603842, 0.0019578073434388 ] - [ -0.0299739043458554, 0.0011851427640493, 0.0004006181402938 ] - [ -0.0173804493431571, 0.0244492149713371, 0.0003948011085303 ] - [ 0.0232067186068566, -0.0137019485964223, 0.0131797122944007 ] - [ -0.0161448193034391, 0.0252514450991537, 0.0013074135014322 ] - [ -0.0238557802058449, -0.0059520812530030, 0.0171893711207847 ] - [ -0.0106382232237398, 0.0038747748280625, 0.0277815465133548 ] - [ 0.0176349059741174, 0.0037664666620213, -0.0239754837316773 ] - [ -0.0122947339734992, -0.0218949803261928, 0.0164149125199166 ] - 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# 84 - [ 0.3172424800000000, 0.2025128000000000, 0.2690023300000000 ] - [ 0.0503261500000000, -0.1150205500000000, -0.3072034600000000 ] - [ -0.5643012700000000, -0.1172727300000000, 0.0225690000000000 ] - [ -0.1483176300000000, 0.0679727100000000, 0.4272372000000000 ] - [ 0.4014723900000000, 0.0353050900000000, -0.2638709900000000 ] - [ 0.0850954600000000, -0.0680050500000000, -0.1746701800000000 ] - [ 0.1338554500000000, 0.3774060900000000, 0.0342893600000000 ] - [ 0.1696616500000000, -0.4601612600000000, -0.3872038200000000 ] - [ -0.1044048800000000, 0.0771557400000000, 0.0924512100000000 ] - [ 0.0873941100000000, 0.3257919400000000, -0.3867149200000000 ] - [ -0.2465439100000000, -0.1948237000000000, 0.0820854000000000 ] - [ -0.0262214700000000, -0.0937899300000000, 0.0621856400000000 ] - [ 0.3019040500000000, 0.2719067900000000, 0.3695029600000000 ] - [ 0.0223909000000000, 0.1791695400000000, -0.2443310500000000 ] - [ -0.2662170000000000, 0.2586189100000000, 0.2614394000000000 ] - 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[ 0.2309328200000000, -0.3655566200000000, -0.1070456700000000 ] - [ 0.0207629000000000, 0.0189776600000000, 0.2542912600000000 ] - [ 0.0055739500000000, 0.0006019500000000, 0.0525635000000000 ] - [ -0.2602153900000000, 0.0181553700000000, -0.1149947000000000 ] - [ -0.2283117400000000, 0.0023642300000000, 0.1240753600000000 ] - # 86 - [ -0.3982760500000000, 0.2922251800000000, 0.6288705999999999 ] - [ -0.0078288600000000, 0.0949992500000000, 0.2524323300000000 ] - [ 0.1572041700000000, 0.2441398800000000, -0.4652447700000000 ] - [ -0.2317665900000000, -0.1613495300000000, 0.0188669300000000 ] - [ 0.5674949800000001, -0.3402697300000000, -0.4948118800000000 ] - [ -0.2540151800000000, -0.1520346900000000, -0.2731286300000000 ] - [ 0.0436609400000000, -0.2887635400000000, 0.7674898999999999 ] - [ 0.1619012500000000, 0.0687505800000000, 0.0060563500000000 ] - [ -0.1392297600000000, -0.0895267700000000, -0.1356256500000000 ] - [ 0.1751258800000000, -0.0245023400000000, -0.2237556900000000 ] - 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