# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/86111dd5-a2aa-44ab-b3e0-66c12c7f09aa/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 Er2P4O13 / C2/c (15) / materials id 773003](https://mdr.nims.go.jp/datasets/e5b410ba-1186-4c6b-aa3c-99bc11d727c2) ## 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: - [ 5.877963140000014, -3.345005619999999, 0.000000000000000 ] # a - 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symbol: O # 55 coordinates: [ 0.747688289999997, 0.825779629999994, 0.403700729999998 ] mass: 15.999400 reduced_to: 29 - symbol: O # 56 coordinates: [ 0.899434449999998, 0.981812849999997, 0.845011179999999 ] mass: 15.999400 reduced_to: 30 - symbol: O # 57 coordinates: [ 0.693063089999997, 0.005748739999998, 0.218451649999995 ] mass: 15.999400 reduced_to: 31 - symbol: O # 58 coordinates: [ 0.752311710000003, 0.325779629999994, 0.096299270000002 ] mass: 15.999400 reduced_to: 32 - symbol: O # 59 coordinates: [ 0.992769389999999, 0.669774709999993, 0.555924429999998 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.735151379999999, 0.185805370000007, 0.403967189999998 ] mass: 15.999400 reduced_to: 34 - symbol: O # 61 coordinates: [ 0.806936910000003, 0.505748739999998, 0.281548350000005 ] mass: 15.999400 reduced_to: 35 - symbol: O # 62 coordinates: [ 0.735151379999999, 0.814194629999993, 0.903967189999998 ] mass: 15.999400 reduced_to: 36 - symbol: O # 63 coordinates: [ 0.500000000000000, 0.757445930000008, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.764848620000001, 0.685805370000007, 0.096032810000002 ] mass: 15.999400 reduced_to: 38 - symbol: O # 65 coordinates: [ 0.693063089999997, 0.994251260000002, 0.718451649999995 ] mass: 15.999400 reduced_to: 39 - symbol: O # 66 coordinates: [ 0.764848620000001, 0.314194629999993, 0.596032810000002 ] mass: 15.999400 reduced_to: 40 - symbol: O # 67 coordinates: [ 0.507230610000001, 0.830225290000007, 0.444075570000002 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.747688289999997, 0.174220370000006, 0.903700729999998 ] mass: 15.999400 reduced_to: 42 - symbol: O # 69 coordinates: [ 0.806936910000003, 0.494251260000002, 0.781548350000005 ] mass: 15.999400 reduced_to: 43 - symbol: O # 70 coordinates: [ 0.600565550000002, 0.518187150000003, 0.154988820000001 ] mass: 15.999400 reduced_to: 44 - symbol: O # 71 coordinates: [ 0.752311710000003, 0.674220370000006, 0.596299270000002 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.612972870000015, 0.514834200000000, 0.398857760000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 73 coordinates: [ 0.600565550000002, 0.481812849999997, 0.654988820000001 ] mass: 15.999400 reduced_to: 47 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.242554069999992, 0.750000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 75 coordinates: [ 0.612972870000015, 0.485165800000000, 0.898857760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.507230610000001, 0.169774709999993, 0.944075570000002 ] mass: 15.999400 reduced_to: 50nac: born_effective_charge: - # 1 (Er) - [ 3.804664850000000, 0.076743830000000, -0.137939761052632 ] - [ 0.193994200000000, 3.931459570000000, 0.009329740000000 ] - [ -0.217203990526316, -0.196786480000000, 4.147160279473685 ] - # 2 (Er) - [ 3.804664850000000, -0.076743830000000, -0.137939761052632 ] - [ -0.193994200000000, 3.931459570000000, -0.009329740000000 ] - [ -0.217203990526316, 0.196786480000000, 4.147160279473685 ] - # 3 (Er) - [ 3.804664850000000, -0.076743830000000, -0.137939761052632 ] - [ -0.193994200000000, 3.931459570000000, -0.009329740000000 ] - [ -0.217203990526316, 0.196786480000000, 4.147160279473685 ] - # 4 (Er) - [ 3.804664850000000, 0.076743830000000, -0.137939761052632 ] - [ 0.193994200000000, 3.931459570000000, 0.009329740000000 ] - [ -0.217203990526316, -0.196786480000000, 4.147160279473685 ] - # 5 (P) - [ 4.088627909999999, -0.310375070000000, 0.185292538947368 ] - [ -0.060078440000000, 3.099685529999999, -0.313064500000000 ] - [ -0.008847210526316, 0.294206100000000, 3.792579759473686 ] - # 6 (P) - [ 3.583606840000000, 0.246591780000000, -0.360678271052632 ] - [ 0.611809720000000, 3.343912780000000, -0.033572790000000 ] - [ -0.083598320526316, 0.029202520000000, 4.111860199473684 ] - # 7 (P) - [ 4.088627909999999, 0.310375070000000, 0.185292538947368 ] - [ 0.060078440000000, 3.099685529999999, 0.313064500000000 ] - [ -0.008847210526316, -0.294206100000000, 3.792579759473686 ] - # 8 (P) - [ 3.583606840000000, -0.246591780000000, -0.360678271052632 ] - [ -0.611809720000000, 3.343912780000000, 0.033572790000000 ] - [ -0.083598320526316, -0.029202520000000, 4.111860199473684 ] - # 9 (P) - [ 3.583606840000000, -0.246591780000000, -0.360678271052632 ] - [ -0.611809720000000, 3.343912780000000, 0.033572790000000 ] - [ -0.083598320526316, -0.029202520000000, 4.111860199473684 ] - # 10 (P) - [ 4.088627909999999, 0.310375070000000, 0.185292538947368 ] - [ 0.060078440000000, 3.099685529999999, 0.313064500000000 ] - [ -0.008847210526316, -0.294206100000000, 3.792579759473686 ] - # 11 (P) - [ 3.583606840000000, 0.246591780000000, -0.360678271052632 ] - [ 0.611809720000000, 3.343912780000000, -0.033572790000000 ] - [ -0.083598320526316, 0.029202520000000, 4.111860199473684 ] - # 12 (P) - [ 4.088627909999999, -0.310375070000000, 0.185292538947368 ] - [ -0.060078440000000, 3.099685529999999, -0.313064500000000 ] - [ -0.008847210526316, 0.294206100000000, 3.792579759473686 ] - # 13 (O) - [ -1.801747290000000, -0.097435720000000, -0.140663171052632 ] - [ -0.184764210000000, -1.686139640000001, 0.606282490000000 ] - [ -0.122730750526316, 0.673734950000000, -1.537598960526316 ] - # 14 (O) - [ -2.341498690000000, -0.515207230000000, -0.402437711052632 ] - [ -0.435775160000000, -1.250311960000000, -0.168259690000000 ] - [ -0.491328900526316, -0.308614980000000, -1.244454000526316 ] - # 15 (O) - [ -3.204036330000001, -0.845778520000000, -0.276070531052632 ] - [ -0.806947000000000, -1.169981720000000, -0.153055670000000 ] - [ -0.088574870526316, -0.057116390000000, -1.026698690526316 ] - # 16 (O) - [ -2.341498690000000, 0.515207230000000, -0.402437711052632 ] - [ 0.435775160000000, -1.250311960000000, 0.168259690000000 ] - [ -0.491328900526316, 0.308614980000000, -1.244454000526316 ] - # 17 (O) - [ -1.266356870000001, -0.300531250000000, 0.367456338947368 ] - [ -0.105973400000000, -2.355527230000000, 0.578942190000000 ] - [ 0.326636839473684, 0.314279500000000, -1.787896780526316 ] - # 18 (O) - [ -3.204036330000001, 0.845778520000000, -0.276070531052632 ] - [ 0.806947000000000, -1.169981720000000, 0.153055670000000 ] - [ -0.088574870526316, 0.057116390000000, -1.026698690526316 ] - # 19 (O) - [ -1.059812280000000, -0.123604530000000, 0.090442208947368 ] - [ -0.170151130000000, -1.116422030000001, -0.071109980000000 ] - [ 0.054875129473684, -0.058931470000000, -3.149295080526317 ] - # 20 (O) - [ -1.266356870000001, 0.300531250000000, 0.367456338947368 ] - [ 0.105973400000000, -2.355527230000000, -0.578942190000000 ] - [ 0.326636839473684, -0.314279500000000, -1.787896780526316 ] - # 21 (O) - [ -1.801747290000000, 0.097435720000000, -0.140663171052632 ] - [ 0.184764210000000, -1.686139640000001, -0.606282490000000 ] - [ -0.122730750526316, -0.673734950000000, -1.537598960526316 ] - # 22 (O) - [ -1.207973850000000, 0.144090150000000, 0.468405898947369 ] - [ -0.149744600000000, -2.321091620000001, -0.380709270000000 ] - [ 0.446304139473684, -0.258044250000000, -1.756628540526316 ] - # 23 (O) - [ -1.059812280000000, 0.123604530000000, 0.090442208947368 ] - [ 0.170151130000000, -1.116422030000001, 0.071109980000000 ] - [ 0.054875129473684, 0.058931470000000, -3.149295080526317 ] - # 24 (O) - [ -1.207973850000000, -0.144090150000000, 0.468405898947369 ] - [ 0.149744600000000, -2.321091620000001, 0.380709270000000 ] - [ 0.446304139473684, 0.258044250000000, -1.756628540526316 ] - # 25 (O) - [ -1.190948580000000, -0.000000000000000, 0.412384918947369 ] - [ -0.000000000000000, -0.951167360000001, 0.000000000000000 ] - [ 0.368935869473684, 0.000000000000000, -3.098056370526317 ] - # 26 (O) - [ -1.207973850000000, -0.144090150000000, 0.468405898947369 ] - [ 0.149744600000000, -2.321091620000001, 0.380709270000000 ] - [ 0.446304139473684, 0.258044250000000, -1.756628540526316 ] - # 27 (O) - [ -1.059812280000000, 0.123604530000000, 0.090442208947368 ] - [ 0.170151130000000, -1.116422030000001, 0.071109980000000 ] - [ 0.054875129473684, 0.058931470000000, -3.149295080526317 ] - # 28 (O) - [ -1.207973850000000, 0.144090150000000, 0.468405898947369 ] - [ -0.149744600000000, -2.321091620000001, -0.380709270000000 ] - [ 0.446304139473684, -0.258044250000000, -1.756628540526316 ] - # 29 (O) - [ -1.801747290000000, 0.097435720000000, -0.140663171052632 ] - [ 0.184764210000000, -1.686139640000001, -0.606282490000000 ] - [ -0.122730750526316, -0.673734950000000, -1.537598960526316 ] - # 30 (O) - [ -1.266356870000001, 0.300531250000000, 0.367456338947368 ] - [ 0.105973400000000, -2.355527230000000, -0.578942190000000 ] - [ 0.326636839473684, -0.314279500000000, -1.787896780526316 ] - # 31 (O) - [ -1.059812280000000, -0.123604530000000, 0.090442208947368 ] - [ -0.170151130000000, -1.116422030000001, -0.071109980000000 ] - [ 0.054875129473684, -0.058931470000000, -3.149295080526317 ] - # 32 (O) - [ -3.204036330000001, 0.845778520000000, -0.276070531052632 ] - [ 0.806947000000000, -1.169981720000000, 0.153055670000000 ] - [ -0.088574870526316, 0.057116390000000, -1.026698690526316 ] - # 33 (O) - [ -1.266356870000001, -0.300531250000000, 0.367456338947368 ] - [ -0.105973400000000, -2.355527230000000, 0.578942190000000 ] - [ 0.326636839473684, 0.314279500000000, -1.787896780526316 ] - # 34 (O) - [ -2.341498690000000, 0.515207230000000, -0.402437711052632 ] - [ 0.435775160000000, -1.250311960000000, 0.168259690000000 ] - [ -0.491328900526316, 0.308614980000000, -1.244454000526316 ] - # 35 (O) - [ -3.204036330000001, -0.845778520000000, -0.276070531052632 ] - [ -0.806947000000000, -1.169981720000000, -0.153055670000000 ] - [ -0.088574870526316, -0.057116390000000, -1.026698690526316 ] - # 36 (O) - [ -1.190948580000000, -0.000000000000000, 0.412384918947369 ] - [ -0.000000000000000, -0.951167360000001, 0.000000000000000 ] - [ 0.368935869473684, 0.000000000000000, -3.098056370526317 ] - # 37 (O) - [ -2.341498690000000, -0.515207230000000, -0.402437711052632 ] - [ -0.435775160000000, -1.250311960000000, -0.168259690000000 ] - [ -0.491328900526316, -0.308614980000000, -1.244454000526316 ] - # 38 (O) - [ -1.801747290000000, -0.097435720000000, -0.140663171052632 ] - [ -0.184764210000000, -1.686139640000001, 0.606282490000000 ] - [ -0.122730750526316, 0.673734950000000, -1.537598960526316 ] dielectric_constant: - [ 2.907379170000000, 0.000000000000000, -0.055320720000000 ] - [ 0.000000000000000, 2.840402080000000, 0.000000000000000 ] - [ -0.055322290000000, 0.000000000000000, 3.023646860000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0219183169631343, -0.0160138523945492, 0.0127727801589619 ] - [ -0.0251049506829780, -0.0115193380067467, 0.0117066777136626 ] - [ 0.0165419406700832, -0.0170812281370190, 0.0182919611906039 ] - [ -0.0207661387822446, 0.0124866328957029, 0.0176876080634015 ] - [ -0.0159231715762947, 0.0141177354221599, 0.0211457360595883 ] - [ -0.0078217687797202, -0.0287524620609392, 0.0034807841919384 ] - [ -0.0066402630969911, -0.0286416774800167, 0.0059633226588405 ] - [ -0.0106715152998109, 0.0125348202702836, 0.0250798134362596 ] - [ -0.0054256243656205, -0.0192668330472314, -0.0223461796415695 ] - [ -0.0078069583757769, 0.0286012325037052, -0.0045848555253010 ] - [ 0.0036260203715021, 0.0232766997136689, -0.0185754468776700 ] - [ -0.0243432058280325, -0.0103282177481098, -0.0141681420151576 ] - 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[ -0.3886775700000000, 0.4041545300000000, 0.3400173500000001 ] - [ 0.0474940300000000, -0.0344754900000000, -0.2110590600000000 ] - [ -0.1556211900000000, 0.0699922700000000, -0.4542815800000000 ] - [ -0.0195243500000000, -0.1507291100000000, -0.5668532900000001 ] - [ -0.0466448900000000, -0.2928557000000000, 0.1096121400000000 ] - [ -0.0271764100000000, 0.3221799300000000, -0.3875076200000000 ] - [ 1.2601019500000001, -0.8684835500000000, 0.2339152100000000 ] - [ -1.6689095800000000, -0.5348242100000000, -0.5276470300000000 ] - [ -0.3555379200000000, 0.4052504800000000, 1.2695241100000001 ] - [ -1.2900336700000001, -0.5120524300000000, -0.3532937200000000 ] - [ -0.4605455100000000, -0.6855583100000000, 0.5549149900000000 ] - # 88 - [ -0.1705055300000000, 0.2357186500000000, -0.1257565400000000 ] - [ 0.1210400500000000, 0.2556595600000000, -0.1762788200000000 ] - [ 0.0719096500000000, 0.4672348800000000, -0.0727574500000000 ] - [ -0.2287249100000000, -0.1679516700000000, 0.3931144000000000 ] - 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