# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9d69d19b-cb19-4f7b-863f-42e84421e8df/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 Cu2SO4 / Fddd (70) / materials id 28491](https://mdr.nims.go.jp/datasets/1da42b40-d88c-4588-83cf-9dbf37c745a6) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.417253844999999, 7.308636925000000 ] # a - 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symbol: S # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 67 - symbol: Cu # 81 coordinates: [ 0.125000000000000, 0.750000000000000, 0.945862279999988 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.625000000000000, 0.750000000000000, 0.945862279999988 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.125000000000000, 0.750000000000000, 0.554137720000012 ] mass: 63.546000 reduced_to: 83 - symbol: Cu # 84 coordinates: [ 0.625000000000000, 0.750000000000000, 0.554137720000012 ] mass: 63.546000 reduced_to: 83 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804137720000012 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.804137720000012 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.250000000000000, 0.000000000000000, 0.695862279999988 ] mass: 63.546000 reduced_to: 87 - symbol: Cu # 88 coordinates: [ 0.750000000000000, 0.000000000000000, 0.695862279999988 ] mass: 63.546000 reduced_to: 87 - symbol: Cu # 89 coordinates: [ 0.125000000000000, 0.250000000000000, 0.445862279999988 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 90 coordinates: [ 0.625000000000000, 0.250000000000000, 0.445862279999988 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 91 coordinates: [ 0.125000000000000, 0.250000000000000, 0.054137720000012 ] mass: 63.546000 reduced_to: 83 - symbol: Cu # 92 coordinates: [ 0.625000000000000, 0.250000000000000, 0.054137720000012 ] mass: 63.546000 reduced_to: 83 - symbol: Cu # 93 coordinates: [ 0.000000000000000, 0.500000000000000, 0.304137720000012 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 94 coordinates: [ 0.500000000000000, 0.500000000000000, 0.304137720000012 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.195862279999988 ] mass: 63.546000 reduced_to: 87 - symbol: Cu # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.195862279999988 ] mass: 63.546000 reduced_to: 87 - symbol: Cu # 97 coordinates: [ 0.375000000000000, 0.750000000000000, 0.445862279999988 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 98 coordinates: [ 0.875000000000000, 0.750000000000000, 0.445862279999988 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 99 coordinates: [ 0.375000000000000, 0.750000000000000, 0.054137720000012 ] mass: 63.546000 reduced_to: 83 - symbol: Cu # 100 coordinates: [ 0.875000000000000, 0.750000000000000, 0.054137720000012 ] mass: 63.546000 reduced_to: 83 - symbol: Cu # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.304137720000012 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.304137720000012 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195862279999988 ] mass: 63.546000 reduced_to: 87 - symbol: Cu # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.195862279999988 ] mass: 63.546000 reduced_to: 87 - symbol: Cu # 105 coordinates: [ 0.375000000000000, 0.250000000000000, 0.945862279999988 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 106 coordinates: [ 0.875000000000000, 0.250000000000000, 0.945862279999988 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 107 coordinates: [ 0.375000000000000, 0.250000000000000, 0.554137720000012 ] mass: 63.546000 reduced_to: 83 - symbol: Cu # 108 coordinates: [ 0.875000000000000, 0.250000000000000, 0.554137720000012 ] mass: 63.546000 reduced_to: 83 - symbol: Cu # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.804137720000012 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.804137720000012 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.695862279999988 ] mass: 63.546000 reduced_to: 87 - symbol: Cu # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.695862279999988 ] mass: 63.546000 reduced_to: 87nac: born_effective_charge: - # 1 (O) - [ -1.412636568571429, -0.359744160000000, 0.658124420000000 ] - [ -0.548931590000000, -1.769021647142857, 0.471954260000000 ] - [ 0.569471050000000, 0.174871780000000, -1.333523181428571 ] - # 2 (O) - [ -1.412636568571429, 0.359744160000000, -0.658124420000000 ] - [ 0.548931590000000, -1.769021647142857, 0.471954260000000 ] - [ -0.569471050000000, 0.174871780000000, -1.333523181428571 ] - # 3 (O) - [ -1.412636568571429, 0.359744160000000, 0.658124420000000 ] - [ 0.548931590000000, -1.769021647142857, -0.471954260000000 ] - [ 0.569471050000000, -0.174871780000000, -1.333523181428571 ] - # 4 (O) - [ -1.412636568571429, -0.359744160000000, -0.658124420000000 ] - [ -0.548931590000000, -1.769021647142857, -0.471954260000000 ] - [ -0.569471050000000, -0.174871780000000, -1.333523181428571 ] - # 5 (O) - [ -1.412636568571429, -0.359744160000000, 0.658124420000000 ] - [ -0.548931590000000, -1.769021647142857, 0.471954260000000 ] - [ 0.569471050000000, 0.174871780000000, -1.333523181428571 ] - # 6 (O) - [ -1.412636568571429, 0.359744160000000, -0.658124420000000 ] - [ 0.548931590000000, -1.769021647142857, 0.471954260000000 ] - [ -0.569471050000000, 0.174871780000000, -1.333523181428571 ] - # 7 (O) - [ -1.412636568571429, -0.359744160000000, -0.658124420000000 ] - [ -0.548931590000000, -1.769021647142857, -0.471954260000000 ] - [ -0.569471050000000, -0.174871780000000, -1.333523181428571 ] - # 8 (O) - [ -1.412636568571429, 0.359744160000000, 0.658124420000000 ] - [ 0.548931590000000, -1.769021647142857, -0.471954260000000 ] - [ 0.569471050000000, -0.174871780000000, -1.333523181428571 ] - # 9 (S) - [ 3.661269791428574, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.367519862857142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.198369868571426 ] - # 10 (S) - [ 3.661269791428574, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.367519862857142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.198369868571426 ] - # 11 (Cu) - [ 0.994638241428572, -0.019111070000000, 0.000000000000000 ] - [ 0.037725370000000, 1.354283362857142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.067861428571429 ] - # 12 (Cu) - [ 0.994638241428572, 0.019111070000000, 0.000000000000000 ] - [ -0.037725370000000, 1.354283362857142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.067861428571429 ] - # 13 (Cu) - [ 0.994638241428572, -0.019111070000000, 0.000000000000000 ] - [ 0.037725370000000, 1.354283362857142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.067861428571429 ] - # 14 (Cu) - [ 0.994638241428572, 0.019111070000000, 0.000000000000000 ] - [ -0.037725370000000, 1.354283362857142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.067861428571429 ] dielectric_constant: - [ 4.406719070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.996778210000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.708881100000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0032285848699701, 0.0276861955303763, 0.0110928272677063 ] - [ 0.0219285702290200, 0.0096978372057253, 0.0180302457343817 ] - [ 0.0008716600364853, -0.0057673042353242, 0.0294275111186455 ] - [ -0.0007901571107652, -0.0130365398542687, 0.0270078559009850 ] - [ 0.0203471085440395, 0.0139991673741442, 0.0170299291462933 ] - [ 0.0048943595779374, 0.0214774864474943, -0.0203657266067172 ] - [ -0.0109642668934563, -0.0086473228465900, -0.0265519991540355 ] - [ 0.0138249401446748, -0.0190533402970767, -0.0185968076163612 ] - [ -0.0229961581991485, -0.0132452676142401, 0.0139906966912622 ] - [ 0.0154339607438578, 0.0245884467433834, -0.0075631436919349 ] - [ 0.0070831236084791, 0.0170581429055220, -0.0236399898595958 ] - [ 0.0027890700178655, 0.0099108020156211, -0.0281779540038414 ] - [ -0.0038046544277284, -0.0246020246739035, -0.0167411166482470 ] - [ -0.0009475770619534, -0.0180740425078216, 0.0239255320763639 ] - [ 0.0122616738260907, 0.0005546142364852, -0.0273741439689216 ] - [ 0.0116165364919026, -0.0235553498645649, -0.0144983299965974 ] - [ 0.0062861885321089, 0.0276132950539939, -0.0098989782300931 ] - [ -0.0297176218340530, -0.0041051504281405, -0.0001034044996837 ] - [ -0.0010926424911852, -0.0275793887602808, -0.0117551455965357 ] - [ 0.0256545089700761, -0.0033648692874375, 0.0151830110380894 ] - [ -0.0143221176248394, 0.0205964024538397, -0.0164519042271626 ] - [ 0.0204530560106226, 0.0046641892006115, 0.0214456951141071 ] - [ 0.0013678801846145, -0.0066768093520802, -0.0292155629874989 ] - [ -0.0227931196934492, 0.0038509165394494, -0.0191218235648772 ] - [ -0.0049210947708017, 0.0246941816409890, -0.0163089000039435 ] - [ -0.0045413341102425, -0.0151113205496819, -0.0255151773606203 ] - [ -0.0135788771201159, 0.0264285564415050, -0.0041407125685054 ] - [ -0.0022140769615791, -0.0212442998598563, 0.0210660292099084 ] - [ 0.0153394908802631, 0.0121691882239914, -0.0227290755972035 ] - [ 0.0026030008801317, 0.0215059569662733, 0.0207537515014234 ] - [ -0.0005893781426863, -0.0255990483385710, 0.0156314221222649 ] - [ -0.0038908281833876, 0.0283997393652754, -0.0088496474524007 ] - [ -0.0010863008389100, -0.0240623626841539, 0.0178835861208992 ] - 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# 87 - [ -0.9384686200000000, -1.5425823900000002, 1.2153066900000000 ] - [ -0.0787155700000000, -0.3972068700000000, 0.1586254200000000 ] - [ -0.1367379400000000, 0.3341738900000000, 0.0779748600000000 ] - [ 0.4755552900000000, -0.4493082500000000, 0.1139945700000000 ] - [ 0.2745505100000000, -0.6420947600000000, 0.0899996400000000 ] - [ 0.6890489700000000, -0.9171023100000000, -0.7489152500000000 ] - [ -0.6175541700000000, -0.5665310800000000, -0.4766094100000000 ] - [ 1.4115048100000001, 1.4154991299999999, 1.3327250599999998 ] - [ -0.3314630800000000, -0.5244952300000001, 0.6605567800000001 ] - [ 0.1421756200000000, 0.3476663900000000, -0.3764423600000000 ] - [ -0.4817364900000000, 0.7186469700000000, -0.7439860600000000 ] - [ 0.0141420500000000, -0.0578534100000000, 0.0981495000000000 ] - [ -1.1968427100000001, -0.7779600600000000, -1.1834371700000001 ] - [ 0.2632535100000000, 0.6785849000000000, 0.3405152000000000 ] - [ -0.8624862000000000, 0.7198839100000001, 0.9305431599999999 ] - 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