# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/1ff6591a-6b56-4c8c-a3d4-78be67860732/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 Ho2P4O13 / C2/c (15) / materials id 779522](https://mdr.nims.go.jp/datasets/0cb73214-f102-4c81-9b10-f30890fea1f5) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"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: - [ 5.885204345031189, -3.353507060000000, 0.000000000000000 ] # a - 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symbol: O # 73 coordinates: [ 0.600644250000012, 0.518019300000002, 0.655210200000026 ] mass: 15.999400 reduced_to: 47 - symbol: O # 74 coordinates: [ 0.612697920000007, 0.515587840000002, 0.898818240000010 ] mass: 15.999400 reduced_to: 48 - symbol: O # 75 coordinates: [ 0.600644250000012, 0.481980699999998, 0.155210200000026 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.612697920000007, 0.484412159999998, 0.398818240000010 ] mass: 15.999400 reduced_to: 50nac: born_effective_charge: - # 1 (Ho) - [ 3.815293998947369, 0.087284700000000, -0.140118410000000 ] - [ 0.204260100000000, 3.953096488947369, 0.009654860000000 ] - [ -0.221096588947368, -0.196324880000000, 4.163694990000001 ] - # 2 (Ho) - [ 3.815293998947369, -0.087284700000000, -0.140118410000000 ] - [ -0.204260100000000, 3.953096488947369, -0.009654860000000 ] - [ -0.221096588947368, 0.196324880000000, 4.163694990000001 ] - # 3 (Ho) - [ 3.815293998947369, -0.087284700000000, -0.140118410000000 ] - [ -0.204260100000000, 3.953096488947369, -0.009654860000000 ] - [ -0.221096588947368, 0.196324880000000, 4.163694990000001 ] - # 4 (Ho) - [ 3.815293998947369, 0.087284700000000, -0.140118410000000 ] - [ 0.204260100000000, 3.953096488947369, 0.009654860000000 ] - [ -0.221096588947368, -0.196324880000000, 4.163694990000001 ] - # 5 (P) - [ 3.578879718947368, 0.244841260000000, -0.361897010000000 ] - [ 0.610489520000000, 3.347369678947369, -0.033151060000000 ] - [ -0.079964398947368, 0.030108620000000, 4.123348540000002 ] - # 6 (P) - [ 3.578879718947368, -0.244841260000000, -0.361897010000000 ] - [ -0.610489520000000, 3.347369678947369, 0.033151060000000 ] - [ -0.079964398947368, -0.030108620000000, 4.123348540000002 ] - # 7 (P) - [ 4.084974588947369, -0.301868730000000, 0.178699890000000 ] - [ -0.051138150000000, 3.104703298947369, -0.317609700000000 ] - [ -0.015663258947368, 0.290257820000000, 3.795129370000001 ] - # 8 (P) - [ 4.084974588947369, 0.301868730000000, 0.178699890000000 ] - [ 0.051138150000000, 3.104703298947369, 0.317609700000000 ] - [ -0.015663258947368, -0.290257820000000, 3.795129370000001 ] - 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# 24 (O) - [ -1.189969361052632, 0.000000000000000, 0.418222200000000 ] - [ -0.000000000000000, -0.950001341052631, -0.000000000000000 ] - [ 0.373039621052632, 0.000000000000000, -3.105904259999999 ] - # 25 (O) - [ -1.808985141052632, 0.110678730000000, -0.136268480000000 ] - [ 0.196974170000000, -1.695168861052631, -0.612921180000000 ] - [ -0.116489018947368, -0.676814960000000, -1.537606690000000 ] - # 26 (O) - [ -1.808985141052632, 0.110678730000000, -0.136268480000000 ] - [ 0.196974170000000, -1.695168861052631, -0.612921180000000 ] - [ -0.116489018947368, -0.676814960000000, -1.537606690000000 ] - # 27 (O) - [ -1.189969361052632, 0.000000000000000, 0.418222200000000 ] - [ -0.000000000000000, -0.950001341052631, -0.000000000000000 ] - [ 0.373039621052632, 0.000000000000000, -3.105904259999999 ] - # 28 (O) - [ -1.206681851052632, -0.142919190000000, 0.469948280000000 ] - [ 0.154932930000000, -2.333483561052631, 0.383180630000000 ] - [ 0.448582341052632, 0.263874340000000, -1.763902919999999 ] - # 29 (O) - [ -1.262535031052632, 0.298288660000000, 0.369621720000000 ] - [ 0.097487160000000, -2.367610671052631, -0.580234320000000 ] - [ 0.329837751052632, -0.317244560000000, -1.792992559999999 ] - # 30 (O) - [ -1.056131051052632, 0.122212760000000, 0.087530960000000 ] - [ 0.169233200000000, -1.113615071052631, 0.071778470000000 ] - [ 0.045811551052632, 0.058268700000000, -3.165205910000000 ] - # 31 (O) - [ -1.808985141052632, -0.110678730000000, -0.136268480000000 ] - [ -0.196974170000000, -1.695168861052631, 0.612921180000000 ] - [ -0.116489018947368, 0.676814960000000, -1.537606690000000 ] - # 32 (O) - [ -1.206681851052632, 0.142919190000000, 0.469948280000000 ] - [ -0.154932930000000, -2.333483561052631, -0.383180630000000 ] - [ 0.448582341052632, -0.263874340000000, -1.763902919999999 ] - # 33 (O) - [ -1.262535031052632, -0.298288660000000, 0.369621720000000 ] - [ -0.097487160000000, -2.367610671052631, 0.580234320000000 ] - [ 0.329837751052632, 0.317244560000000, -1.792992559999999 ] - # 34 (O) - [ -1.056131051052632, -0.122212760000000, 0.087530960000000 ] - [ -0.169233200000000, -1.113615071052631, -0.071778470000000 ] - [ 0.045811551052632, -0.058268700000000, -3.165205910000000 ] - # 35 (O) - [ -3.203680291052632, 0.844563830000000, -0.271402780000000 ] - [ 0.806679500000000, -1.171317221052631, 0.152746480000000 ] - [ -0.084982958947368, 0.058046540000000, -1.026342019999999 ] - # 36 (O) - [ -2.346150261052632, 0.520298950000000, -0.405225270000000 ] - [ 0.440264270000000, -1.248973411052631, 0.170196770000000 ] - [ -0.492555228947368, 0.309542900000000, -1.243170669999999 ] - # 37 (O) - [ -3.203680291052632, -0.844563830000000, -0.271402780000000 ] - [ -0.806679500000000, -1.171317221052631, -0.152746480000000 ] - [ -0.084982958947368, -0.058046540000000, -1.026342019999999 ] - # 38 (O) - [ -2.346150261052632, -0.520298950000000, -0.405225270000000 ] - [ -0.440264270000000, -1.248973411052631, -0.170196770000000 ] - [ -0.492555228947368, -0.309542900000000, -1.243170669999999 ] dielectric_constant: - [ 2.905926280000000, 0.000000000000000, -0.056394950000000 ] - [ 0.000000000000000, 2.842935130000000, 0.000000000000000 ] - [ -0.056395810000000, 0.000000000000000, 3.026677190000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0076942005212109, -0.0228203872159796, -0.0178893601241675 ] - [ 0.0001452655980553, 0.0173158008639460, 0.0244977945608618 ] - [ 0.0274185931634036, -0.0024193559766592, -0.0119317838397267 ] - [ 0.0279494004444675, 0.0010101176759967, 0.0108540626990743 ] - [ -0.0146070319182189, 0.0054146517377283, 0.0256381778818084 ] - [ 0.0252956880487005, 0.0153979268693914, -0.0047991680807934 ] - [ 0.0096260167578557, -0.0200824477773856, -0.0201006241854839 ] - [ 0.0209962499531391, -0.0212551456251051, -0.0027159293733234 ] - [ 0.0104068312613372, -0.0170794100171320, 0.0223604923149010 ] - [ -0.0122217166992792, 0.0001311634330461, 0.0273973071135904 ] - [ -0.0029797978303382, 0.0197187076106690, -0.0224119025309155 ] - [ -0.0228947604562475, -0.0052866776671875, 0.0186515678401122 ] - 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[ 0.3586370800000000, -0.2668701200000000, -0.2287145200000000 ] - [ 0.3605959700000000, 0.0609751900000000, 0.2857205700000000 ] - # 87 - [ 0.1403248000000000, -0.1821352300000000, 0.2076670600000000 ] - [ 0.0704545600000000, 0.4307216400000000, 0.4585446800000000 ] - [ -0.1444867800000000, -0.0397838900000000, 0.2664392500000000 ] - [ 0.3995701700000000, 0.2093805500000000, 0.5522335799999999 ] - [ -0.7690777000000001, -0.2822471700000000, -0.2865262800000000 ] - [ -0.0249953300000000, -0.1484606800000000, -0.0760286600000000 ] - [ 0.3351865200000000, 0.4730609200000000, -0.3468915700000000 ] - [ -0.0338002000000000, -0.0712962600000000, -0.5661462100000000 ] - [ 0.2465085800000000, -0.6784119600000000, -1.2167496800000002 ] - [ 0.6989725999999999, -0.6314310299999999, -1.1621690200000001 ] - [ -0.1687844100000000, 1.1882991999999999, 0.0036440400000000 ] - [ -0.4677662900000000, -0.0825003100000000, 0.4108113300000000 ] - [ 1.8339780900000000, -1.9091295600000000, 0.4377732800000000 ] - 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# 88 - [ -0.1735582000000000, 0.0509519200000000, -0.2968518700000000 ] - [ -0.3659217500000000, 0.0377092000000000, -0.2500775400000000 ] - [ 0.0717601200000000, -0.1911571400000000, 0.0335259600000000 ] - [ -0.0665513200000000, 0.1084555800000000, 0.4813155300000000 ] - [ 0.0744197200000000, 0.0481221600000000, 0.0264764400000000 ] - [ -0.1838538300000000, 0.2567406400000000, 0.6226920500000001 ] - [ 0.6688727200000000, -0.4071039500000000, 0.4457650400000000 ] - [ 0.1976239200000000, 0.1145910100000000, -0.2230563800000000 ] - [ -0.3335011500000000, -1.2922530100000000, 2.7457819699999999 ] - [ 0.4969109700000000, -2.7870985200000002, -2.1219832699999999 ] - [ 0.8899221400000000, 0.0688111100000000, -1.2366250500000000 ] - [ -0.1674228800000000, -0.8180941199999999, 1.3352901099999999 ] - [ -0.3957961500000000, -1.8911999100000001, -1.4738712500000000 ] - [ 1.3977526000000000, 2.2353859300000001, -0.8318236700000000 ] - [ 0.5545506200000000, -0.2872958000000000, -1.0725750700000001 ] - 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[ 0.0838996000000000, -1.0439085500000000, 0.4914038500000000 ] - [ -0.0096723700000000, -0.1102072000000000, -0.8643193400000000 ] - [ 0.0876293200000000, 0.0470542700000000, 0.0768589000000000 ] - [ 0.1415787500000000, -0.1208100000000000, 0.1017197200000000 ] - [ -0.6677067700000000, -0.0695728500000000, 0.1563072000000000 ] - [ -0.8369440700000000, -0.9881476299999999, -0.5666157000000001 ] - # 100 - [ -0.6978684100000000, 0.0831601300000000, -0.1971431600000000 ] - [ -0.2507702400000000, -0.3579912200000000, -0.4643179000000000 ] - [ 0.0169303100000000, 0.5120876500000000, 0.4195971100000000 ] - [ -0.4771478600000000, -0.0219065300000000, -0.4643922700000000 ] - [ 0.5433078000000000, -0.5729540300000000, 0.4350173700000000 ] - [ 0.0677191000000000, -0.0458877900000000, 0.2509396000000000 ] - [ 0.4846692800000000, -0.3174863100000000, 0.2440266300000000 ] - [ 0.6274119300000000, 0.5648619300000001, 0.1711981500000000 ] - [ -0.6233101100000000, -1.5396689600000000, -0.1530623800000000 ] - 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[ 0.8209620099999999, 0.3841304700000000, 0.2276126800000000 ] - [ -0.3988243900000000, 0.7155330500000000, -0.3141675600000000 ] - [ 1.5986529199999999, -0.2317828700000000, 0.2530304700000000 ] - [ 0.0161284200000000, 0.1269324800000000, 0.8054083000000000 ] - [ 0.3548575700000000, 0.9144179900000000, -0.4527233300000000 ] - [ 0.0739317000000000, 0.2905517500000000, -0.2174543600000000 ] - [ 0.1010039500000000, 0.2544494300000000, -0.3308391899999999 ] - [ -0.2750383500000000, 0.1285826200000000, 0.1272554800000000 ] - [ 0.1680713700000000, -0.7354757900000001, -0.6434698800000000 ] - [ 0.3676426800000000, 0.8957839900000000, -0.8818622800000000 ] - [ -0.3740592600000000, 0.1345243900000000, 2.0301833700000000 ] - [ 0.2206969800000000, -0.1305848300000000, -0.0799808700000000 ] - [ -0.3185473100000000, 1.4876957000000000, 1.0069781000000000 ] - [ 0.2123854100000000, 0.0822955400000000, -1.0457091199999999 ] - [ 1.0336162000000000, 1.6333182200000000, -0.9647900900000000 ] - [ 0.1778166500000000, 0.9937573800000000, 0.6393417300000001 ] - 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# 102 - [ 0.2445534100000000, -0.5542607900000001, -0.2369749000000000 ] - [ 0.1608414700000000, -0.0085730600000000, -0.1253699100000000 ] - [ 0.0917204400000000, 0.2362420500000000, 0.4438723000000000 ] - [ 0.4339352400000000, 0.3161704800000000, -0.7101114300000001 ] - [ 0.4154231400000000, 0.1825800900000000, -0.8647172200000000 ] - [ 0.4425951900000000, 0.0826575000000000, 0.7348189899999999 ] - [ 0.3638804100000000, 0.1245155200000000, -0.1379845500000000 ] - [ -0.5801311000000000, 0.1595166500000000, -0.2436704600000000 ] - [ 0.2736917600000000, -1.7309620200000000, 2.7250214000000001 ] - [ 1.1629560200000000, -1.6351879000000000, -0.7160691500000000 ] - [ -1.0876247100000001, -1.8561779600000001, -1.0439053500000002 ] - [ -1.3083577100000001, 0.4686141200000000, -0.9161745200000000 ] - [ 0.7736296300000000, 1.7496691799999999, -0.0241393300000000 ] - [ 0.8140366600000000, 2.2059772200000003, -0.7526702500000000 ] - [ -0.0529010100000000, 1.5625644000000001, -1.8686883700000001 ] - 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