# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e28a9a53-115e-450e-9b3c-b3bb76044d4f/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 As3Ir / Im-3 (204) / materials id 540912](https://mdr.nims.go.jp/datasets/c14222fc-bad8-4ea1-b52d-0e6b28c314f3) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Im-3" number: 204 Hall_symbol: "-I 2 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.240419005000000, 4.240419005000000, 4.240419005000000 ] # a - [ 4.240419005000000, -4.240419005000000, 4.240419005000000 ] # b - [ 4.240419005000000, 4.240419005000000, -4.240419005000000 ] # c points: - symbol: Ir # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 - symbol: Ir # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 192.217000 - symbol: As # 5 coordinates: [ 0.347668076844740, 0.853891007788093, 0.201559084632833 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.798440915367167, 0.652331923155260, 0.146108992211907 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.853891007788093, 0.506222930943353, 0.652331923155260 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.506222930943353, 0.652331923155260, 0.853891007788093 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.146108992211907, 0.493777069056647, 0.347668076844740 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.201559084632833, 0.347668076844740, 0.853891007788093 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.853891007788093, 0.201559084632833, 0.347668076844740 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.146108992211907, 0.798440915367167, 0.652331923155260 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.493777069056647, 0.347668076844740, 0.146108992211907 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.652331923155260, 0.853891007788093, 0.506222930943353 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.347668076844740, 0.146108992211907, 0.493777069056647 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.652331923155260, 0.146108992211907, 0.798440915367167 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.117912875923449, 0.117912875923449 ] # a* - [ 0.117912875923449, 0.000000000000000, 0.117912875923449 ] # b* - [ 0.117912875923449, 0.117912875923449, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.480838009999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.480838009999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.480838009999999 ] # c points: - symbol: Ir # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 4 - symbol: Ir # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 4 - symbol: As # 9 coordinates: [ 0.353891007788093, 0.847668076844740, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.146108992211907, 0.652331923155260 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.652331923155260, 0.000000000000000, 0.853891007788093 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.500000000000000, 0.353891007788093, 0.152331923155260 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.847668076844740, 0.500000000000000, 0.646108992211907 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.500000000000000, 0.353891007788093, 0.847668076844740 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.347668076844740, 0.000000000000000, 0.853891007788093 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.152331923155260, 0.500000000000000, 0.646108992211907 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.146108992211907, 0.347668076844740 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.353891007788093, 0.152331923155260, 0.500000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.146108992211907, 0.347668076844740, 0.000000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.146108992211907, 0.652331923155260, 0.000000000000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.853891007788093, 0.347668076844740, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 22 coordinates: [ 0.500000000000000, 0.646108992211907, 0.152331923155260 ] mass: 74.921600 reduced_to: 10 - symbol: As # 23 coordinates: [ 0.152331923155260, 0.500000000000000, 0.353891007788093 ] mass: 74.921600 reduced_to: 11 - symbol: As # 24 coordinates: [ 0.000000000000000, 0.853891007788093, 0.652331923155260 ] mass: 74.921600 reduced_to: 12 - symbol: As # 25 coordinates: [ 0.347668076844740, 0.000000000000000, 0.146108992211907 ] mass: 74.921600 reduced_to: 13 - symbol: As # 26 coordinates: [ 0.000000000000000, 0.853891007788093, 0.347668076844740 ] mass: 74.921600 reduced_to: 14 - symbol: As # 27 coordinates: [ 0.847668076844740, 0.500000000000000, 0.353891007788093 ] mass: 74.921600 reduced_to: 15 - symbol: As # 28 coordinates: [ 0.652331923155260, 0.000000000000000, 0.146108992211907 ] mass: 74.921600 reduced_to: 16 - symbol: As # 29 coordinates: [ 0.500000000000000, 0.646108992211907, 0.847668076844740 ] mass: 74.921600 reduced_to: 17 - symbol: As # 30 coordinates: [ 0.853891007788093, 0.652331923155260, 0.000000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 31 coordinates: [ 0.646108992211907, 0.847668076844740, 0.500000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 32 coordinates: [ 0.646108992211907, 0.152331923155260, 0.500000000000000 ] mass: 74.921600 reduced_to: 20supercell: lattice: - [ 8.480838009999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.480838009999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.480838009999999 ] # c points: - symbol: Ir # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 4 - symbol: Ir # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 4 - symbol: As # 9 coordinates: [ 0.353891007788093, 0.847668076844740, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.146108992211907, 0.652331923155260 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.652331923155260, 0.000000000000000, 0.853891007788093 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.500000000000000, 0.353891007788093, 0.152331923155260 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.847668076844740, 0.500000000000000, 0.646108992211907 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.500000000000000, 0.353891007788093, 0.847668076844740 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.347668076844740, 0.000000000000000, 0.853891007788093 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.152331923155260, 0.500000000000000, 0.646108992211907 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.146108992211907, 0.347668076844740 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.353891007788093, 0.152331923155260, 0.500000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.146108992211907, 0.347668076844740, 0.000000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.146108992211907, 0.652331923155260, 0.000000000000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.853891007788093, 0.347668076844740, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 22 coordinates: [ 0.500000000000000, 0.646108992211907, 0.152331923155260 ] mass: 74.921600 reduced_to: 10 - symbol: As # 23 coordinates: [ 0.152331923155260, 0.500000000000000, 0.353891007788093 ] mass: 74.921600 reduced_to: 11 - symbol: As # 24 coordinates: [ 0.000000000000000, 0.853891007788093, 0.652331923155260 ] mass: 74.921600 reduced_to: 12 - symbol: As # 25 coordinates: [ 0.347668076844740, 0.000000000000000, 0.146108992211907 ] mass: 74.921600 reduced_to: 13 - symbol: As # 26 coordinates: [ 0.000000000000000, 0.853891007788093, 0.347668076844740 ] mass: 74.921600 reduced_to: 14 - symbol: As # 27 coordinates: [ 0.847668076844740, 0.500000000000000, 0.353891007788093 ] mass: 74.921600 reduced_to: 15 - symbol: As # 28 coordinates: [ 0.652331923155260, 0.000000000000000, 0.146108992211907 ] mass: 74.921600 reduced_to: 16 - symbol: As # 29 coordinates: [ 0.500000000000000, 0.646108992211907, 0.847668076844740 ] mass: 74.921600 reduced_to: 17 - symbol: As # 30 coordinates: [ 0.853891007788093, 0.652331923155260, 0.000000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 31 coordinates: [ 0.646108992211907, 0.847668076844740, 0.500000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 32 coordinates: [ 0.646108992211907, 0.152331923155260, 0.500000000000000 ] mass: 74.921600 reduced_to: 20nac: born_effective_charge: - # 1 (Ir) - [ -1.540367982499999, -1.624323890000000, 3.949661990000002 ] - [ 3.949661990000002, -1.540367982499999, 1.624323890000000 ] - [ -1.624323890000000, -3.949661990000002, -1.540367982499999 ] - # 2 (Ir) - [ -1.540367982499999, 1.624323890000000, 3.949661990000002 ] - [ -3.949661990000002, -1.540367982499999, -1.624323890000000 ] - [ -1.624323890000000, 3.949661990000002, -1.540367982499999 ] - # 3 (Ir) - [ -1.540367982499999, 1.624323890000000, -3.949661990000002 ] - [ -3.949661990000002, -1.540367982499999, 1.624323890000000 ] - [ 1.624323890000000, -3.949661990000002, -1.540367982499999 ] - # 4 (Ir) - [ -1.540367982499999, -1.624323890000000, -3.949661990000002 ] - [ 3.949661990000002, -1.540367982499999, -1.624323890000000 ] - [ 1.624323890000000, 3.949661990000002, -1.540367982499999 ] - # 5 (As) - [ 2.603860207499998, -0.287283960000000, 0.000000000000000 ] - [ -0.071917400000000, 3.106309387500005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.169801612500004 ] - # 6 (As) - [ -4.169801612500004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.603860207499998, -0.287283960000000 ] - [ 0.000000000000000, -0.071917400000000, 3.106309387500005 ] - # 7 (As) - [ 3.106309387500005, 0.000000000000000, 0.071917400000000 ] - [ 0.000000000000000, -4.169801612500004, 0.000000000000000 ] - [ 0.287283960000000, 0.000000000000000, 2.603860207499998 ] - # 8 (As) - [ -4.169801612500004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.603860207499998, 0.287283960000000 ] - [ 0.000000000000000, 0.071917400000000, 3.106309387500005 ] - # 9 (As) - [ 3.106309387500005, 0.000000000000000, 0.071917400000000 ] - [ 0.000000000000000, -4.169801612500004, 0.000000000000000 ] - [ 0.287283960000000, 0.000000000000000, 2.603860207499998 ] - # 10 (As) - [ -4.169801612500004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.603860207499998, -0.287283960000000 ] - [ 0.000000000000000, -0.071917400000000, 3.106309387500005 ] - # 11 (As) - [ 3.106309387500005, 0.000000000000000, -0.071917400000000 ] - [ 0.000000000000000, -4.169801612500004, 0.000000000000000 ] - [ -0.287283960000000, 0.000000000000000, 2.603860207499998 ] - # 12 (As) - [ 3.106309387500005, 0.000000000000000, -0.071917400000000 ] - [ 0.000000000000000, -4.169801612500004, 0.000000000000000 ] - [ -0.287283960000000, 0.000000000000000, 2.603860207499998 ] - # 13 (As) - [ -4.169801612500004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.603860207499998, 0.287283960000000 ] - [ 0.000000000000000, 0.071917400000000, 3.106309387500005 ] - # 14 (As) - [ 2.603860207499998, 0.287283960000000, 0.000000000000000 ] - [ 0.071917400000000, 3.106309387500005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.169801612500004 ] - # 15 (As) - [ 2.603860207499998, 0.287283960000000, 0.000000000000000 ] - [ 0.071917400000000, 3.106309387500005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.169801612500004 ] - # 16 (As) - [ 2.603860207499998, -0.287283960000000, 0.000000000000000 ] - [ -0.071917400000000, 3.106309387500005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.169801612500004 ] dielectric_constant: - [ 242.502198189999973, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 242.502198189999973, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 242.502198189999973 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0027823825413699, 0.0003811080853349, 0.0095975571902840 ] - [ 0.0028381822272328, -0.0064992794483304, -0.0070501126443150 ] - [ 0.0085185703581513, -0.0038328816926552, 0.0035697306597747 ] - [ -0.0097292784206467, 0.0019508464433235, -0.0012390882002951 ] - [ 0.0078360689538095, -0.0061208766491640, 0.0010634342466091 ] - [ 0.0086372666994596, -0.0018238752995302, 0.0046979892352122 ] - [ 0.0043805284909537, 0.0089813835264965, 0.0003817330086863 ] - [ -0.0015864420441704, -0.0013863798424579, -0.0097755384799465 ] - [ 0.0067704349089362, 0.0070071871668318, -0.0022495642139860 ] - [ -0.0012013287048583, 0.0027562060481026, 0.0095373024259109 ] - [ -0.0031742693596126, -0.0060749614528956, 0.0072814049041691 ] - [ 0.0059805138616297, 0.0063058506581357, 0.0049466859035261 ] - [ -0.0031321699261246, -0.0076225844308769, 0.0056644256679767 ] - [ -0.0077016511671446, 0.0029344503642096, -0.0056633532787219 ] - [ 0.0073307552716476, 0.0057471841770315, 0.0036372931119845 ] - [ 0.0055266206853759, -0.0036966631451490, 0.0074693470525390 ] - [ -0.0024770268865559, -0.0063938670627286, 0.0072789286153550 ] - [ 0.0015386570535832, 0.0087383899598381, -0.0046122744260570 ] - [ -0.0080417720329594, 0.0058987706026376, 0.0007310321110398 ] - [ -0.0046311058846291, 0.0088549175968383, -0.0003785401412753 ] - [ 0.0020594108193442, -0.0019159928990913, -0.0095962387573361 ] - [ 0.0021398992836517, -0.0066259859529232, 0.0071775442323605 ] - [ 0.0071791717488944, 0.0033490043242871, 0.0061027586414492 ] - [ -0.0089832688701700, -0.0032663154705153, -0.0029380373811963 ] - [ -0.0096472271451960, -0.0025088270310343, -0.0007979945722534 ] - [ -0.0085345150518124, -0.0005549459967072, -0.0051820929913623 ] - [ 0.0099806871300791, 0.0001992387118165, -0.0005883777249238 ] - [ -0.0070755972237184, -0.0064906560071724, 0.0027941561381329 ] - [ 0.0030608072478660, 0.0093012082957883, -0.0020295278341945 ] - [ 0.0075049315824853, -0.0045165461820684, -0.0048246049089494 ] - [ 0.0055336714733650, -0.0035313465248103, -0.0075437438812950 ] - [ -0.0009247031147255, 0.0065101010352262, 0.0075341561346154 ] - # 2 - [ -0.0044058172511120, 0.0063420119207682, -0.0063535548432857 ] - [ 0.0011362479626823, -0.0021078202180762, -0.0097090697028896 ] - [ -0.0093275773646013, 0.0035553723153663, -0.0005963457105608 ] - [ 0.0076012733265558, -0.0060969762368368, 0.0022466696647347 ] - [ 0.0071869796046849, -0.0034189350587234, -0.0060546021525840 ] - [ 0.0076698040040551, 0.0000800263336485, 0.0064162062252785 ] - [ -0.0078214265698105, -0.0030263771999525, -0.0054466804070618 ] - [ -0.0038759653774343, -0.0085068249800499, 0.0035511717998048 ] - [ 0.0048698089421966, -0.0079289938822558, -0.0036627881295064 ] - [ -0.0095271302849516, -0.0008088848935486, 0.0029290772885922 ] - [ 0.0019290280386827, -0.0002936201791232, -0.0098077845620908 ] - [ 0.0089460601259099, -0.0033280516986363, 0.0029819591068306 ] - [ 0.0019181157874069, -0.0075631681784387, -0.0062545438627251 ] - 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