# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/a3da2e0e-7c4b-4329-90d8-6cc81a0ea67f/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 NaSb5O13 / Cmcm (63) / materials id 766341](https://mdr.nims.go.jp/datasets/701b5999-6181-4d6b-9eb6-1ac4daa97ed1) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.308055945000000, -4.477058300000000, 0.000000000000000 ] # a - 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symbol: O # 37 coordinates: [ 0.500000000000000, 0.773673450000003, 0.010532279999997 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.986572220000003, 0.115402940000016 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.552432860000003, 0.154914840000026 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.986572220000003, 0.384597059999984 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.831056139999997, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.773673450000003, 0.489467720000003 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.013427779999997, 0.615402940000016 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.447567139999997, 0.654914840000026 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.810988309999999, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.810988309999999, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.299369959999996, 0.267390690000005, 0.136309120000001 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.299369959999996, 0.732609309999995, 0.863690879999999 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.299369959999996, 0.732609309999995, 0.636309120000001 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.299369959999996, 0.267390690000005, 0.363690879999999 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.200630040000004, 0.232609309999995, 0.636309120000001 ] mass: 15.999400 reduced_to: 25 - symbol: O # 52 coordinates: [ 0.200630040000004, 0.767390690000005, 0.136309120000001 ] mass: 15.999400 reduced_to: 26 - symbol: O # 53 coordinates: [ 0.200630040000004, 0.767390690000005, 0.363690879999999 ] mass: 15.999400 reduced_to: 27 - symbol: O # 54 coordinates: [ 0.200630040000004, 0.232609309999995, 0.863690879999999 ] mass: 15.999400 reduced_to: 28 - symbol: O # 55 coordinates: [ 0.689011690000001, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 56 coordinates: [ 0.689011690000001, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.513427779999997, 0.884597059999984 ] mass: 15.999400 reduced_to: 31 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.668943860000003, 0.750000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.726326549999997, 0.510532279999997 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.726326549999997, 0.989467720000003 ] mass: 15.999400 reduced_to: 34 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.947567139999997, 0.845085159999974 ] mass: 15.999400 reduced_to: 35 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.052432860000003, 0.345085159999974 ] mass: 15.999400 reduced_to: 36 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.273673450000003, 0.010532279999997 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.486572220000002, 0.115402940000016 ] mass: 15.999400 reduced_to: 38 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.052432860000003, 0.154914840000026 ] mass: 15.999400 reduced_to: 39 - symbol: O # 66 coordinates: [ 0.000000000000000, 0.486572220000002, 0.384597059999984 ] mass: 15.999400 reduced_to: 40 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.331056139999997, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.273673450000003, 0.489467720000003 ] mass: 15.999400 reduced_to: 42 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.513427779999997, 0.615402940000016 ] mass: 15.999400 reduced_to: 43 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.947567139999997, 0.654914840000026 ] mass: 15.999400 reduced_to: 44 - symbol: O # 71 coordinates: [ 0.310988309999999, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.310988309999999, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 73 coordinates: [ 0.799369959999996, 0.767390690000005, 0.136309120000001 ] mass: 15.999400 reduced_to: 47 - symbol: O # 74 coordinates: [ 0.799369959999996, 0.232609309999995, 0.863690879999999 ] mass: 15.999400 reduced_to: 48 - symbol: O # 75 coordinates: [ 0.799369959999996, 0.232609309999995, 0.636309120000001 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.799369959999996, 0.767390690000005, 0.363690879999999 ] mass: 15.999400 reduced_to: 50nac: born_effective_charge: - # 1 (Na) - [ 1.046918989473684, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.274160360000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.696177500526316 ] - # 2 (Na) - [ 1.046918989473684, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.274160360000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.696177500526316 ] - # 3 (Sb) - [ 4.950084269473684, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.391713890000001, -0.788393400000000 ] - [ 0.000000000000000, 0.220530730000000, 3.757349230526317 ] - # 4 (Sb) - [ 4.950084269473684, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.391713890000001, -0.788393400000000 ] - [ 0.000000000000000, 0.220530730000000, 3.757349230526317 ] - # 5 (Sb) - [ 5.576609149473684, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.062817870000002, 1.018962290000000 ] - [ 0.000000000000000, -0.018458820000000, 2.890373240526316 ] - # 6 (Sb) - [ 4.950084269473684, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.391713890000001, 0.788393400000000 ] - [ 0.000000000000000, -0.220530730000000, 3.757349230526317 ] - # 7 (Sb) - [ 4.950084269473684, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.391713890000001, 0.788393400000000 ] - [ 0.000000000000000, -0.220530730000000, 3.757349230526317 ] - # 8 (Sb) - [ 5.576609149473684, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.062817870000002, -1.018962290000000 ] - [ 0.000000000000000, 0.018458820000000, 2.890373240526316 ] - # 9 (Sb) - [ 5.074925649473683, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.153865640000000, -0.414747120000000 ] - [ 0.000000000000000, 0.219119630000000, 5.433957080526316 ] - # 10 (Sb) - [ 5.074925649473683, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.153865640000000, 0.414747120000000 ] - [ 0.000000000000000, -0.219119630000000, 5.433957080526316 ] - # 11 (Sb) - [ 5.074925649473683, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.153865640000000, 0.414747120000000 ] - [ 0.000000000000000, -0.219119630000000, 5.433957080526316 ] - # 12 (Sb) - [ 5.074925649473683, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.153865640000000, -0.414747120000000 ] - [ 0.000000000000000, 0.219119630000000, 5.433957080526316 ] - # 13 (O) - [ -2.915044470526316, -0.452275280000000, -0.411728250000000 ] - [ -0.392554950000000, -1.418834360000000, -0.165908660000000 ] - [ -0.396270940000000, -0.239570630000000, -1.347044159473684 ] - # 14 (O) - [ -2.915044470526316, 0.452275280000000, -0.411728250000000 ] - [ 0.392554950000000, -1.418834360000000, 0.165908660000000 ] - [ -0.396270940000000, 0.239570630000000, -1.347044159473684 ] - # 15 (O) - [ -2.915044470526316, 0.452275280000000, 0.411728250000000 ] - [ 0.392554950000000, -1.418834360000000, -0.165908660000000 ] - [ 0.396270940000000, -0.239570630000000, -1.347044159473684 ] - # 16 (O) - [ -2.915044470526316, -0.452275280000000, 0.411728250000000 ] - [ -0.392554950000000, -1.418834360000000, 0.165908660000000 ] - [ 0.396270940000000, 0.239570630000000, -1.347044159473684 ] - # 17 (O) - [ -3.024124800526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.779697290000001, -0.490027030000000 ] - [ 0.000000000000000, -0.497655030000000, -1.520752699473684 ] - # 18 (O) - [ -3.024124800526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.779697290000001, 0.490027030000000 ] - [ 0.000000000000000, 0.497655030000000, -1.520752699473684 ] - # 19 (O) - [ -1.364135260526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.845604060000000, 0.295792320000000 ] - [ 0.000000000000000, 0.425682060000000, -1.737714719473684 ] - # 20 (O) - [ -1.157505230526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.245061290000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.310493229473684 ] - # 21 (O) - [ -1.298465330526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.636930120000001, 0.436692730000000 ] - [ 0.000000000000000, 0.269215070000000, -2.038948699473684 ] - # 22 (O) - [ -1.298465330526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.636930120000001, -0.436692730000000 ] - [ 0.000000000000000, -0.269215070000000, -2.038948699473684 ] - # 23 (O) - [ -1.241207040526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.991637810000000, -0.561337740000000 ] - [ 0.000000000000000, -0.641107670000000, -1.337830629473684 ] - # 24 (O) - [ -1.241207040526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.991637810000000, 0.561337740000000 ] - [ 0.000000000000000, 0.641107670000000, -1.337830629473684 ] - # 25 (O) - [ -1.298465330526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.636930120000001, -0.436692730000000 ] - [ 0.000000000000000, -0.269215070000000, -2.038948699473684 ] - # 26 (O) - [ -1.364135260526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.845604060000000, 0.295792320000000 ] - [ 0.000000000000000, 0.425682060000000, -1.737714719473684 ] - # 27 (O) - [ -1.241207040526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.991637810000000, -0.561337740000000 ] - [ 0.000000000000000, -0.641107670000000, -1.337830629473684 ] - # 28 (O) - [ -1.364135260526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.845604060000000, -0.295792320000000 ] - [ 0.000000000000000, -0.425682060000000, -1.737714719473684 ] - # 29 (O) - [ -1.157505230526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.245061290000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.310493229473684 ] - # 30 (O) - [ -1.298465330526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.636930120000001, 0.436692730000000 ] - [ 0.000000000000000, 0.269215070000000, -2.038948699473684 ] - # 31 (O) - [ -1.364135260526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.845604060000000, -0.295792320000000 ] - [ 0.000000000000000, -0.425682060000000, -1.737714719473684 ] - # 32 (O) - [ -1.241207040526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.991637810000000, 0.561337740000000 ] - [ 0.000000000000000, 0.641107670000000, -1.337830629473684 ] - # 33 (O) - [ -3.024124800526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.779697290000001, 0.490027030000000 ] - [ 0.000000000000000, 0.497655030000000, -1.520752699473684 ] - # 34 (O) - [ -3.024124800526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.779697290000001, -0.490027030000000 ] - [ 0.000000000000000, -0.497655030000000, -1.520752699473684 ] - # 35 (O) - [ -2.915044470526316, -0.452275280000000, 0.411728250000000 ] - [ -0.392554950000000, -1.418834360000000, 0.165908660000000 ] - [ 0.396270940000000, 0.239570630000000, -1.347044159473684 ] - # 36 (O) - [ -2.915044470526316, 0.452275280000000, -0.411728250000000 ] - [ 0.392554950000000, -1.418834360000000, 0.165908660000000 ] - [ -0.396270940000000, 0.239570630000000, -1.347044159473684 ] - # 37 (O) - [ -2.915044470526316, 0.452275280000000, 0.411728250000000 ] - [ 0.392554950000000, -1.418834360000000, -0.165908660000000 ] - [ 0.396270940000000, -0.239570630000000, -1.347044159473684 ] - # 38 (O) - [ -2.915044470526316, -0.452275280000000, -0.411728250000000 ] - [ -0.392554950000000, -1.418834360000000, -0.165908660000000 ] - [ -0.396270940000000, -0.239570630000000, -1.347044159473684 ] dielectric_constant: - [ 4.352091559999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.320987560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.912972820000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0296583231984356, -0.0045135469550552, -0.0001084386538499 ] - [ 0.0056169534817555, 0.0131828257590101, 0.0263564591436592 ] - [ 0.0072138648949702, 0.0138004470019716, 0.0256419152136281 ] - [ 0.0008499550544339, -0.0257331329286255, 0.0153975142826085 ] - [ -0.0232022777372226, -0.0090446629822465, -0.0167286693834974 ] - [ -0.0212400634995991, -0.0190360772851362, -0.0092998636617599 ] - [ 0.0093364521121541, -0.0014380146968118, -0.0284738963910668 ] - [ -0.0175189460177677, -0.0103714573119955, 0.0220345048424510 ] - [ -0.0051613852210152, 0.0203284509781568, 0.0214502723392726 ] - [ -0.0084702458462753, 0.0087508619338674, 0.0274167348661004 ] - [ -0.0243861644662491, 0.0042951578976396, -0.0169371367491496 ] - [ -0.0005871481311174, -0.0192102579454595, 0.0230352175318800 ] - [ -0.0207176403802706, 0.0216738194625092, -0.0010123867740831 ] - [ -0.0097840830128155, -0.0189293207964790, -0.0211175882567665 ] - [ -0.0042042844160471, 0.0031828494536667, -0.0295329216621769 ] - [ 0.0215057566734443, 0.0009638285419536, 0.0208943404883792 ] - [ -0.0269784500667051, -0.0048357483960804, 0.0121974902930112 ] - [ -0.0235489657047194, 0.0143750246142563, 0.0117815483522954 ] - [ -0.0024365407847745, 0.0221268978156614, 0.0201112819596218 ] - [ 0.0055610616906631, -0.0224488325324773, 0.0191082314932970 ] - [ -0.0204957031125612, 0.0219035851320719, 0.0003988888113631 ] - [ 0.0201831387606682, 0.0158945757922308, 0.0154920421556567 ] - [ 0.0097311294566071, -0.0266507885799305, 0.0097488762207037 ] - [ -0.0227793792658971, -0.0097972007586063, 0.0168853409073072 ] - [ 0.0230801345481060, 0.0148697604370525, -0.0120912205250749 ] - [ 0.0060973563871091, -0.0291206009950665, 0.0038487456105477 ] - [ 0.0020675066837314, 0.0032799279142701, -0.0297484031334443 ] - [ -0.0082495930461222, 0.0236487605658991, 0.0165130354044962 ] - [ 0.0075806698961215, -0.0261028100304104, 0.0126955406518329 ] - [ -0.0243072596528410, -0.0113205072595600, -0.0134537445923288 ] - [ 0.0086148616267992, 0.0219482381391901, -0.0185488275030122 ] - [ 0.0295560516745697, -0.0038962566330223, 0.0033554423940512 ] - [ -0.0109028706839369, 0.0274114844154207, 0.0054532497643606 ] - [ -0.0254168978119682, 0.0159364482629352, 0.0001045101849505 ] - [ 0.0016778759361261, -0.0251141226306946, 0.0163237733638212 ] - [ -0.0029931174721486, 0.0100887978673238, 0.0280937253740084 ] - [ 0.0194477745424811, 0.0196945660163426, 0.0115718682490230 ] - [ 0.0298281859301143, -0.0027026202490299, 0.0017248675044962 ] - [ 0.0124385249884634, 0.0222102898898407, 0.0158740706537615 ] - [ -0.0076945969656571, 0.0101169953379843, 0.0271742448444718 ] - [ -0.0035513096708903, -0.0115365657840280, -0.0274644470094017 ] - [ 0.0134840631501456, -0.0103858289425873, 0.0247045461026549 ] - [ 0.0178858101204021, -0.0215293212736581, -0.0107975053522809 ] - [ 0.0012962363567346, -0.0297652674423580, -0.0035140610968478 ] - [ 0.0102691783267517, -0.0207285407808223, -0.0191016118061058 ] - [ -0.0176640571725033, -0.0013430798937103, -0.0242110970549797 ] - [ -0.0044047157778686, 0.0201582898671749, 0.0217770941254142 ] - [ -0.0209541019824095, -0.0057860966999408, -0.0206747840397358 ] - [ 0.0156804457076900, -0.0029085094560819, -0.0254099231630493 ] - [ 0.0010666670281052, 0.0016382438321968, -0.0299362385512513 ] - [ 0.0014053675807911, -0.0142032623243370, 0.0263873507823148 ] - [ -0.0042948164982110, -0.0279047477105612, 0.0101429584666716 ] - [ 0.0121986024017892, 0.0273993965606452, -0.0006834965658798 ] - [ -0.0079198864812609, 0.0289355566379331, -0.0000946582109852 ] - [ -0.0041072842379065, 0.0070942821954052, -0.0288582982228856 ] - [ -0.0093923693431827, -0.0081513319590736, 0.0273009008169003 ] - [ 0.0139222916409336, 0.0198792687003782, -0.0176347518100753 ] - [ -0.0278172159646460, 0.0073516459403935, -0.0084944568951370 ] - [ 0.0277152874588261, -0.0106334081564023, 0.0043351438331377 ] - 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