# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/73ef90fe-3781-4334-b26c-f322c77b35b8/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 Sr3Se3(ClO4)2 / Pnma (62) / materials id 554805](https://mdr.nims.go.jp/datasets/67447e7d-ebe3-4117-a91f-4fdf6fdced3c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 96 coordinates: [ 0.032473882675174, 0.756729904005796, 0.088577443530150 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.967526117324826, 0.243270095994204, 0.911422556469850 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.967526117324826, 0.743270095994204, 0.911422556469850 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.098875022112195, 0.125000000000000, 0.764735318656064 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.098875022112195, 0.625000000000000, 0.764735318656064 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.032473882675174, 0.493270095994205, 0.088577443530150 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.032473882675174, 0.993270095994204, 0.088577443530150 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.401124977887805, 0.375000000000000, 0.264735318656064 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.401124977887805, 0.875000000000000, 0.264735318656064 ] mass: 15.999400 reduced_to: 103 - 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symbol: O # 114 coordinates: [ 0.901124977887805, 0.875000000000000, 0.235264681343936 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.465242093296678, 0.246130885038434, 0.823020047697763 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.465242093296678, 0.746130885038434, 0.823020047697763 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.967526117324826, 0.006729904005795, 0.911422556469850 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.967526117324826, 0.506729904005796, 0.911422556469850 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.467526117324826, 0.006729904005795, 0.588577443530150 ] mass: 15.999400 reduced_to: 119 - symbol: O # 120 coordinates: [ 0.467526117324826, 0.506729904005796, 0.588577443530150 ] mass: 15.999400 reduced_to: 119 - symbol: O # 121 coordinates: [ 0.965242093296678, 0.003869114961565, 0.676979952302237 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.965242093296678, 0.503869114961566, 0.676979952302237 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.534757906703322, 0.496130885038434, 0.176979952302237 ] mass: 15.999400 reduced_to: 123 - symbol: O # 124 coordinates: [ 0.534757906703322, 0.996130885038434, 0.176979952302237 ] mass: 15.999400 reduced_to: 123 - symbol: O # 125 coordinates: [ 0.796350585166614, 0.125000000000000, 0.978644569244423 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.796350585166614, 0.625000000000000, 0.978644569244423 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.203649414833386, 0.375000000000000, 0.021355430755577 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.203649414833386, 0.875000000000000, 0.021355430755577 ] mass: 15.999400 reduced_to: 127nac: born_effective_charge: - # 1 (Sr) - [ 2.525803520625000, 0.000000000000000, 0.459091310000000 ] - [ -0.000000000000000, 2.961169071250000, 0.000000000000000 ] - [ 0.428780400000000, 0.000000000000000, 2.325847708125000 ] - # 2 (Sr) - [ 2.525803520625000, 0.000000000000000, -0.459091310000000 ] - [ -0.000000000000000, 2.961169071250000, 0.000000000000000 ] - [ -0.428780400000000, 0.000000000000000, 2.325847708125000 ] - # 3 (Sr) - [ 2.716575110625000, 0.000000000000000, 0.120636010000000 ] - [ -0.000000000000000, 3.031197761250001, 0.000000000000000 ] - [ -0.150823510000000, 0.000000000000000, 2.692666078124999 ] - # 4 (Sr) - [ 2.525803520625000, 0.000000000000000, 0.459091310000000 ] - [ -0.000000000000000, 2.961169071250000, 0.000000000000000 ] - [ 0.428780400000000, 0.000000000000000, 2.325847708125000 ] - # 5 (Sr) - [ 2.716575110625000, 0.000000000000000, -0.120636010000000 ] - [ -0.000000000000000, 3.031197761250001, 0.000000000000000 ] - [ 0.150823510000000, 0.000000000000000, 2.692666078124999 ] - # 6 (Sr) - [ 2.452685530625000, 0.000000000000000, -0.271282810000000 ] - [ -0.000000000000000, 2.276870401250000, 0.000000000000000 ] - [ 0.228796250000000, 0.000000000000000, 2.866559138125000 ] - # 7 (Sr) - [ 2.716575110625000, 0.000000000000000, -0.120636010000000 ] - [ -0.000000000000000, 3.031197761250001, 0.000000000000000 ] - [ 0.150823510000000, 0.000000000000000, 2.692666078124999 ] - # 8 (Sr) - [ 2.716575110625000, 0.000000000000000, 0.120636010000000 ] - [ -0.000000000000000, 3.031197761250001, 0.000000000000000 ] - [ -0.150823510000000, 0.000000000000000, 2.692666078124999 ] - # 9 (Sr) - [ 2.525803520625000, 0.000000000000000, -0.459091310000000 ] - [ -0.000000000000000, 2.961169071250000, 0.000000000000000 ] - [ -0.428780400000000, 0.000000000000000, 2.325847708125000 ] - # 10 (Sr) - [ 2.452685530625000, 0.000000000000000, -0.271282810000000 ] - [ -0.000000000000000, 2.276870401250000, 0.000000000000000 ] - [ 0.228796250000000, 0.000000000000000, 2.866559138125000 ] - # 11 (Sr) - [ 2.452685530625000, 0.000000000000000, 0.271282810000000 ] - [ -0.000000000000000, 2.276870401250000, 0.000000000000000 ] - [ -0.228796250000000, 0.000000000000000, 2.866559138125000 ] - # 12 (Sr) - [ 2.452685530625000, 0.000000000000000, 0.271282810000000 ] - [ -0.000000000000000, 2.276870401250000, 0.000000000000000 ] - [ -0.228796250000000, 0.000000000000000, 2.866559138125000 ] - # 13 (Se) - [ 2.585274220625000, 0.000000000000000, -0.243294020000000 ] - [ -0.000000000000000, 2.996305891250000, 0.000000000000000 ] - [ -0.470180480000000, 0.000000000000000, 1.945951968125000 ] - # 14 (Se) - [ 2.585274220625000, 0.000000000000000, 0.243294020000000 ] - [ -0.000000000000000, 2.996305891250000, 0.000000000000000 ] - [ 0.470180480000000, 0.000000000000000, 1.945951968125000 ] - # 15 (Se) - [ 3.553821250624999, 0.000000000000000, 0.594363930000000 ] - [ -0.000000000000000, 3.187877091250000, 0.000000000000000 ] - [ 0.748662210000000, 0.000000000000000, 2.681390568125000 ] - # 16 (Se) - [ 2.640734170625000, 0.000000000000000, 1.352655280000000 ] - [ -0.000000000000000, 3.029792391250000, 0.000000000000000 ] - [ 0.714563250000000, 0.000000000000000, 2.853489158124999 ] - # 17 (Se) - [ 2.640734170625000, 0.000000000000000, 1.352655280000000 ] - [ -0.000000000000000, 3.029792391250000, 0.000000000000000 ] - [ 0.714563250000000, 0.000000000000000, 2.853489158124999 ] - # 18 (Se) - [ 2.640734170625000, 0.000000000000000, -1.352655280000000 ] - [ -0.000000000000000, 3.029792391250000, 0.000000000000000 ] - [ -0.714563250000000, 0.000000000000000, 2.853489158124999 ] - # 19 (Se) - [ 2.585274220625000, 0.000000000000000, 0.243294020000000 ] - [ -0.000000000000000, 2.996305891250000, 0.000000000000000 ] - [ 0.470180480000000, 0.000000000000000, 1.945951968125000 ] - # 20 (Se) - [ 3.553821250624999, 0.000000000000000, -0.594363930000000 ] - [ -0.000000000000000, 3.187877091250000, 0.000000000000000 ] - [ -0.748662210000000, 0.000000000000000, 2.681390568125000 ] - # 21 (Se) - [ 2.640734170625000, 0.000000000000000, -1.352655280000000 ] - [ -0.000000000000000, 3.029792391250000, 0.000000000000000 ] - [ -0.714563250000000, 0.000000000000000, 2.853489158124999 ] - # 22 (Se) - [ 3.553821250624999, 0.000000000000000, -0.594363930000000 ] - [ -0.000000000000000, 3.187877091250000, 0.000000000000000 ] - [ -0.748662210000000, 0.000000000000000, 2.681390568125000 ] - # 23 (Se) - [ 2.585274220625000, 0.000000000000000, -0.243294020000000 ] - [ -0.000000000000000, 2.996305891250000, 0.000000000000000 ] - [ -0.470180480000000, 0.000000000000000, 1.945951968125000 ] - # 24 (Se) - [ 3.553821250624999, 0.000000000000000, 0.594363930000000 ] - [ -0.000000000000000, 3.187877091250000, 0.000000000000000 ] - [ 0.748662210000000, 0.000000000000000, 2.681390568125000 ] - # 25 (Cl) - [ -1.424700099375000, 0.000000000000000, -0.072850050000000 ] - [ -0.000000000000000, -1.235794258750000, 0.000000000000000 ] - [ -0.028099870000000, 0.000000000000000, -1.168403361875000 ] - # 26 (Cl) - [ -1.339150309375000, 0.000000000000000, -0.241061670000000 ] - [ -0.000000000000000, -1.685333598750000, 0.000000000000000 ] - [ -0.264831850000000, 0.000000000000000, -1.163539351875000 ] - # 27 (Cl) - [ -1.339150309375000, 0.000000000000000, -0.241061670000000 ] - [ -0.000000000000000, -1.685333598750000, 0.000000000000000 ] - [ -0.264831850000000, 0.000000000000000, -1.163539351875000 ] - # 28 (Cl) - [ -1.424700099375000, 0.000000000000000, -0.072850050000000 ] - [ -0.000000000000000, -1.235794258750000, 0.000000000000000 ] - [ -0.028099870000000, 0.000000000000000, -1.168403361875000 ] - # 29 (Cl) - [ -1.339150309375000, 0.000000000000000, 0.241061670000000 ] - [ -0.000000000000000, -1.685333598750000, 0.000000000000000 ] - [ 0.264831850000000, 0.000000000000000, -1.163539351875000 ] - # 30 (Cl) - [ -1.424700099375000, 0.000000000000000, 0.072850050000000 ] - [ -0.000000000000000, -1.235794258750000, 0.000000000000000 ] - [ 0.028099870000000, 0.000000000000000, -1.168403361875000 ] - # 31 (Cl) - [ -1.424700099375000, 0.000000000000000, 0.072850050000000 ] - [ -0.000000000000000, -1.235794258750000, 0.000000000000000 ] - [ 0.028099870000000, 0.000000000000000, -1.168403361875000 ] - # 32 (Cl) - [ -1.339150309375000, 0.000000000000000, 0.241061670000000 ] - [ -0.000000000000000, -1.685333598750000, 0.000000000000000 ] - [ 0.264831850000000, 0.000000000000000, -1.163539351875000 ] - # 33 (O) - [ -1.314242759375000, 0.218846340000000, 0.207495610000000 ] - [ -0.232755990000000, -1.967934388750000, -0.626879740000000 ] - [ -0.117207800000000, -0.493168430000000, -1.787518111875000 ] - # 34 (O) - [ -1.765986969375000, 0.418964840000000, -0.092488140000000 ] - [ 0.646751980000000, -2.024714248750000, -0.238703240000000 ] - [ -0.236970710000000, 0.208411310000000, -1.217749551875000 ] - # 35 (O) - [ -1.765986969375000, 0.418964840000000, 0.092488140000000 ] - [ 0.646751980000000, -2.024714248750000, 0.238703240000000 ] - [ 0.236970710000000, -0.208411310000000, -1.217749551875000 ] - # 36 (O) - [ -1.314242759375000, 0.218846340000000, 0.207495610000000 ] - [ -0.232755990000000, -1.967934388750000, -0.626879740000000 ] - [ -0.117207800000000, -0.493168430000000, -1.787518111875000 ] - # 37 (O) - [ -1.314242759375000, 0.218846340000000, -0.207495610000000 ] - [ -0.232755990000000, -1.967934388750000, 0.626879740000000 ] - [ 0.117207800000000, 0.493168430000000, -1.787518111875000 ] - # 38 (O) - [ -1.314242759375000, -0.218846340000000, -0.207495610000000 ] - [ 0.232755990000000, -1.967934388750000, -0.626879740000000 ] - [ 0.117207800000000, -0.493168430000000, -1.787518111875000 ] - # 39 (O) - [ -1.765986969375000, 0.418964840000000, -0.092488140000000 ] - [ 0.646751980000000, -2.024714248750000, -0.238703240000000 ] - [ -0.236970710000000, 0.208411310000000, -1.217749551875000 ] - # 40 (O) - [ -1.314242759375000, -0.218846340000000, 0.207495610000000 ] - [ 0.232755990000000, -1.967934388750000, 0.626879740000000 ] - [ -0.117207800000000, 0.493168430000000, -1.787518111875000 ] - # 41 (O) - [ -1.700778789375000, -0.438825590000000, 0.250607840000000 ] - [ -0.677195170000000, -2.127982588750000, 0.296575850000000 ] - [ -0.187072070000000, -0.146308190000000, -1.307858461875000 ] - # 42 (O) - [ -1.314242759375000, -0.218846340000000, 0.207495610000000 ] - [ 0.232755990000000, -1.967934388750000, 0.626879740000000 ] - [ -0.117207800000000, 0.493168430000000, -1.787518111875000 ] - # 43 (O) - [ -1.314242759375000, -0.218846340000000, -0.207495610000000 ] - [ 0.232755990000000, -1.967934388750000, -0.626879740000000 ] - [ 0.117207800000000, -0.493168430000000, -1.787518111875000 ] - # 44 (O) - [ -1.700778789375000, 0.438825590000000, 0.250607840000000 ] - [ 0.677195170000000, -2.127982588750000, -0.296575850000000 ] - [ -0.187072070000000, 0.146308190000000, -1.307858461875000 ] - # 45 (O) - [ -1.700778789375000, -0.438825590000000, 0.250607840000000 ] - [ -0.677195170000000, -2.127982588750000, 0.296575850000000 ] - [ -0.187072070000000, -0.146308190000000, -1.307858461875000 ] - # 46 (O) - [ -1.675470349375000, 0.000000000000000, -0.998551420000000 ] - [ -0.000000000000000, -1.272259628750000, 0.000000000000000 ] - [ -0.700798750000000, 0.000000000000000, -2.158711431875000 ] - # 47 (O) - [ -2.473556009375000, 0.000000000000000, 1.588188260000000 ] - [ -0.000000000000000, -1.048562668750000, 0.000000000000000 ] - [ 1.212847650000000, 0.000000000000000, -2.248998221875000 ] - # 48 (O) - [ -1.700778789375000, -0.438825590000000, -0.250607840000000 ] - [ -0.677195170000000, -2.127982588750000, -0.296575850000000 ] - [ 0.187072070000000, 0.146308190000000, -1.307858461875000 ] - # 49 (O) - [ -1.700778789375000, -0.438825590000000, -0.250607840000000 ] - [ -0.677195170000000, -2.127982588750000, -0.296575850000000 ] - [ 0.187072070000000, 0.146308190000000, -1.307858461875000 ] - # 50 (O) - [ -2.473556009375000, 0.000000000000000, -1.588188260000000 ] - [ -0.000000000000000, -1.048562668750000, 0.000000000000000 ] - [ -1.212847650000000, 0.000000000000000, -2.248998221875000 ] - # 51 (O) - [ -1.700778789375000, 0.438825590000000, -0.250607840000000 ] - [ 0.677195170000000, -2.127982588750000, 0.296575850000000 ] - [ 0.187072070000000, -0.146308190000000, -1.307858461875000 ] - # 52 (O) - [ -2.473556009375000, 0.000000000000000, 1.588188260000000 ] - [ -0.000000000000000, -1.048562668750000, 0.000000000000000 ] - [ 1.212847650000000, 0.000000000000000, -2.248998221875000 ] - # 53 (O) - [ -1.765986969375000, -0.418964840000000, -0.092488140000000 ] - [ -0.646751980000000, -2.024714248750000, 0.238703240000000 ] - [ -0.236970710000000, -0.208411310000000, -1.217749551875000 ] - # 54 (O) - [ -1.765986969375000, -0.418964840000000, 0.092488140000000 ] - [ -0.646751980000000, -2.024714248750000, -0.238703240000000 ] - [ 0.236970710000000, 0.208411310000000, -1.217749551875000 ] - # 55 (O) - [ -1.675470349375000, 0.000000000000000, -0.998551420000000 ] - [ -0.000000000000000, -1.272259628750000, 0.000000000000000 ] - [ -0.700798750000000, 0.000000000000000, -2.158711431875000 ] - # 56 (O) - [ -1.314242759375000, 0.218846340000000, -0.207495610000000 ] - [ -0.232755990000000, -1.967934388750000, 0.626879740000000 ] - [ 0.117207800000000, 0.493168430000000, -1.787518111875000 ] - # 57 (O) - [ -2.473556009375000, 0.000000000000000, -1.588188260000000 ] - [ -0.000000000000000, -1.048562668750000, 0.000000000000000 ] - [ -1.212847650000000, 0.000000000000000, -2.248998221875000 ] - # 58 (O) - [ -1.765986969375000, 0.418964840000000, 0.092488140000000 ] - [ 0.646751980000000, -2.024714248750000, 0.238703240000000 ] - [ 0.236970710000000, -0.208411310000000, -1.217749551875000 ] - # 59 (O) - [ -1.700778789375000, 0.438825590000000, -0.250607840000000 ] - [ 0.677195170000000, -2.127982588750000, 0.296575850000000 ] - [ 0.187072070000000, -0.146308190000000, -1.307858461875000 ] - # 60 (O) - [ -1.700778789375000, 0.438825590000000, 0.250607840000000 ] - [ 0.677195170000000, -2.127982588750000, -0.296575850000000 ] - [ -0.187072070000000, 0.146308190000000, -1.307858461875000 ] - # 61 (O) - [ -1.765986969375000, -0.418964840000000, -0.092488140000000 ] - [ -0.646751980000000, -2.024714248750000, 0.238703240000000 ] - [ -0.236970710000000, -0.208411310000000, -1.217749551875000 ] - # 62 (O) - [ -1.765986969375000, -0.418964840000000, 0.092488140000000 ] - [ -0.646751980000000, -2.024714248750000, -0.238703240000000 ] - [ 0.236970710000000, 0.208411310000000, -1.217749551875000 ] - # 63 (O) - [ -1.675470349375000, 0.000000000000000, 0.998551420000000 ] - [ -0.000000000000000, -1.272259628750000, 0.000000000000000 ] - [ 0.700798750000000, 0.000000000000000, -2.158711431875000 ] - # 64 (O) - [ -1.675470349375000, 0.000000000000000, 0.998551420000000 ] - [ -0.000000000000000, -1.272259628750000, 0.000000000000000 ] - [ 0.700798750000000, 0.000000000000000, -2.158711431875000 ] dielectric_constant: - [ 3.541753459999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.632598999999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.446039960000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0072576971145722, 0.0068793773405106, 0.0000000000000000 ] - [ -0.0072576971145722, -0.0068793773405106, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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