# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/1d19c830-2641-49f1-8563-252c52111a99/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 K4GeSe4 / P-43n (218) / materials id 568847](https://mdr.nims.go.jp/datasets/0ffe7f8a-fe43-4888-9a1a-edbcf28d85df) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43n" number: 218 Hall_symbol: "P -4n 2 3"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.267246919999998, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: K # 27 coordinates: [ 0.589034350000022, 0.631998239999968, 0.148818339999999 ] mass: 39.098300 reduced_to: 27 - symbol: K # 28 coordinates: [ 0.649572719999998, 0.649572719999998, 0.649572719999998 ] mass: 39.098300 reduced_to: 28 - symbol: K # 29 coordinates: [ 0.850427280000002, 0.850427280000002, 0.149572719999998 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.410965649999978, 0.631998239999968, 0.851181660000001 ] mass: 39.098300 reduced_to: 30 - symbol: K # 31 coordinates: [ 0.868001760000032, 0.910965649999978, 0.648818339999999 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.910965649999978, 0.351181660000001, 0.131998239999968 ] mass: 39.098300 reduced_to: 32 - symbol: Ge # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 34 - symbol: Ge # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 35 - symbol: Ge # 36 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 36 - symbol: Ge # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 38 - symbol: Ge # 39 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.386263889999999, 0.097949040000003, 0.653133350000002 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.597949040000003, 0.886263889999999, 0.153133350000001 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.346866649999998, 0.613736110000001, 0.097949040000003 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.902050959999997, 0.653133350000002, 0.613736110000001 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.113736110000001, 0.846866649999998, 0.597949040000003 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.113736110000001, 0.153133350000001, 0.402050959999997 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.102819070000008, 0.897180929999992, 0.102819070000008 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.886263889999999, 0.153133350000001, 0.597949040000003 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.346866649999998, 0.386263889999999, 0.902050959999997 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.653133350000002, 0.386263889999999, 0.097949040000003 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.897180929999992, 0.897180929999992, 0.897180929999992 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.402050959999997, 0.886263889999999, 0.846866649999998 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.402050959999997, 0.113736110000001, 0.153133350000001 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.602819070000008, 0.602819070000008, 0.397180929999992 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.153133350000001, 0.597949040000003, 0.886263889999999 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.102819070000008, 0.102819070000008, 0.897180929999992 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.653133350000002, 0.613736110000001, 0.902050959999997 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.097949040000003, 0.653133350000002, 0.386263889999999 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.846866649999998, 0.597949040000003, 0.113736110000001 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.397180929999992, 0.602819070000008, 0.602819070000008 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.846866649999998, 0.402050959999997, 0.886263889999999 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.397180929999992, 0.397180929999992, 0.397180929999992 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.386263889999999, 0.902050959999997, 0.346866649999998 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.097949040000003, 0.346866649999998, 0.613736110000001 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.602819070000008, 0.397180929999992, 0.602819070000008 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.886263889999999, 0.846866649999998, 0.402050959999997 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.613736110000001, 0.097949040000003, 0.346866649999998 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.153133350000001, 0.402050959999997, 0.113736110000001 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.597949040000003, 0.113736110000001, 0.846866649999998 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.897180929999992, 0.102819070000008, 0.102819070000008 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.613736110000001, 0.902050959999997, 0.653133350000002 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.902050959999997, 0.346866649999998, 0.386263889999999 ] mass: 78.960000 reduced_to: 72nac: born_effective_charge: - # 1 (K) - [ 1.134916049722223, 0.192777850000000, -0.207328390000000 ] - [ -0.000286170000000, 1.170535659722222, -0.190125390000000 ] - [ -0.042396170000000, -0.040305440000000, 1.133339899722222 ] - # 2 (K) - [ 1.170373379722223, 0.024685660000000, -0.190992690000000 ] - [ 0.190992690000000, 1.170373379722223, -0.024685660000000 ] - [ -0.024685660000000, -0.190992690000000, 1.170373379722223 ] - # 3 (K) - [ 1.170535659722222, 0.190125390000000, -0.000286170000000 ] - [ 0.040305440000000, 1.133339899722222, 0.042396170000000 ] - [ 0.192777850000000, 0.207328390000000, 1.134916049722223 ] - # 4 (K) - [ 1.133339899722222, 0.040305440000000, 0.042396170000000 ] - [ 0.190125390000000, 1.170535659722222, -0.000286170000000 ] - [ 0.207328390000000, 0.192777850000000, 1.134916049722223 ] - # 5 (K) - [ 1.170535659722222, -0.190125390000000, 0.000286170000000 ] - [ -0.040305440000000, 1.133339899722222, 0.042396170000000 ] - [ -0.192777850000000, 0.207328390000000, 1.134916049722223 ] - # 6 (K) - [ 1.170535659722222, -0.000286170000000, 0.190125390000000 ] - [ 0.192777850000000, 1.134916049722223, 0.207328390000000 ] - [ 0.040305440000000, 0.042396170000000, 1.133339899722222 ] - # 7 (K) - [ 1.134916049722223, -0.207328390000000, 0.192777850000000 ] - [ -0.042396170000000, 1.133339899722222, -0.040305440000000 ] - [ -0.000286170000000, -0.190125390000000, 1.170535659722222 ] - # 8 (K) - [ 1.170373379722223, -0.024685660000000, 0.190992690000000 ] - [ -0.190992690000000, 1.170373379722223, -0.024685660000000 ] - [ 0.024685660000000, -0.190992690000000, 1.170373379722223 ] - # 9 (K) - [ 1.170373379722223, -0.190992690000000, -0.024685660000000 ] - [ -0.024685660000000, 1.170373379722223, 0.190992690000000 ] - [ -0.190992690000000, 0.024685660000000, 1.170373379722223 ] - # 10 (K) - [ 1.170373379722223, -0.024685660000000, -0.190992690000000 ] - [ -0.190992690000000, 1.170373379722223, 0.024685660000000 ] - [ -0.024685660000000, 0.190992690000000, 1.170373379722223 ] - # 11 (K) - [ 1.170373379722223, 0.190992690000000, 0.024685660000000 ] - [ 0.024685660000000, 1.170373379722223, 0.190992690000000 ] - [ 0.190992690000000, 0.024685660000000, 1.170373379722223 ] - # 12 (K) - [ 1.134916049722223, 0.207328390000000, 0.192777850000000 ] - [ 0.042396170000000, 1.133339899722222, 0.040305440000000 ] - [ -0.000286170000000, 0.190125390000000, 1.170535659722222 ] - # 13 (K) - [ 1.170373379722223, -0.190992690000000, 0.024685660000000 ] - [ -0.024685660000000, 1.170373379722223, -0.190992690000000 ] - [ 0.190992690000000, -0.024685660000000, 1.170373379722223 ] - # 14 (K) - [ 1.133339899722222, 0.042396170000000, 0.040305440000000 ] - [ 0.207328390000000, 1.134916049722223, 0.192777850000000 ] - [ 0.190125390000000, -0.000286170000000, 1.170535659722222 ] - # 15 (K) - [ 1.133339899722222, 0.040305440000000, -0.042396170000000 ] - [ 0.190125390000000, 1.170535659722222, 0.000286170000000 ] - [ -0.207328390000000, -0.192777850000000, 1.134916049722223 ] - # 16 (K) - [ 1.133339899722222, -0.042396170000000, 0.040305440000000 ] - [ -0.207328390000000, 1.134916049722223, -0.192777850000000 ] - [ 0.190125390000000, 0.000286170000000, 1.170535659722222 ] - # 17 (K) - [ 1.134916049722223, 0.192777850000000, 0.207328390000000 ] - [ -0.000286170000000, 1.170535659722222, 0.190125390000000 ] - [ 0.042396170000000, 0.040305440000000, 1.133339899722222 ] - # 18 (K) - [ 1.170535659722222, -0.190125390000000, -0.000286170000000 ] - [ -0.040305440000000, 1.133339899722222, -0.042396170000000 ] - [ 0.192777850000000, -0.207328390000000, 1.134916049722223 ] - # 19 (K) - [ 1.170535659722222, -0.000286170000000, -0.190125390000000 ] - [ 0.192777850000000, 1.134916049722223, -0.207328390000000 ] - [ -0.040305440000000, -0.042396170000000, 1.133339899722222 ] - # 20 (K) - [ 1.170535659722222, 0.190125390000000, 0.000286170000000 ] - [ 0.040305440000000, 1.133339899722222, -0.042396170000000 ] - [ -0.192777850000000, -0.207328390000000, 1.134916049722223 ] - # 21 (K) - [ 1.133339899722222, 0.042396170000000, -0.040305440000000 ] - [ 0.207328390000000, 1.134916049722223, -0.192777850000000 ] - [ -0.190125390000000, 0.000286170000000, 1.170535659722222 ] - # 22 (K) - [ 1.133339899722222, -0.040305440000000, 0.042396170000000 ] - [ -0.190125390000000, 1.170535659722222, 0.000286170000000 ] - [ 0.207328390000000, -0.192777850000000, 1.134916049722223 ] - # 23 (K) - [ 1.170535659722222, 0.000286170000000, -0.190125390000000 ] - [ -0.192777850000000, 1.134916049722223, 0.207328390000000 ] - [ -0.040305440000000, 0.042396170000000, 1.133339899722222 ] - # 24 (K) - [ 1.134916049722223, -0.192777850000000, -0.207328390000000 ] - [ 0.000286170000000, 1.170535659722222, 0.190125390000000 ] - [ -0.042396170000000, 0.040305440000000, 1.133339899722222 ] - # 25 (K) - [ 1.170535659722222, 0.000286170000000, 0.190125390000000 ] - [ -0.192777850000000, 1.134916049722223, -0.207328390000000 ] - [ 0.040305440000000, -0.042396170000000, 1.133339899722222 ] - # 26 (K) - [ 1.133339899722222, -0.040305440000000, -0.042396170000000 ] - [ -0.190125390000000, 1.170535659722222, -0.000286170000000 ] - [ -0.207328390000000, 0.192777850000000, 1.134916049722223 ] - # 27 (K) - [ 1.134916049722223, -0.207328390000000, -0.192777850000000 ] - [ -0.042396170000000, 1.133339899722222, 0.040305440000000 ] - [ 0.000286170000000, 0.190125390000000, 1.170535659722222 ] - # 28 (K) - [ 1.170373379722223, 0.024685660000000, 0.190992690000000 ] - [ 0.190992690000000, 1.170373379722223, 0.024685660000000 ] - [ 0.024685660000000, 0.190992690000000, 1.170373379722223 ] - # 29 (K) - [ 1.170373379722223, 0.190992690000000, -0.024685660000000 ] - [ 0.024685660000000, 1.170373379722223, -0.190992690000000 ] - [ -0.190992690000000, -0.024685660000000, 1.170373379722223 ] - # 30 (K) - [ 1.134916049722223, 0.207328390000000, -0.192777850000000 ] - [ 0.042396170000000, 1.133339899722222, -0.040305440000000 ] - [ 0.000286170000000, -0.190125390000000, 1.170535659722222 ] - # 31 (K) - [ 1.133339899722222, -0.042396170000000, -0.040305440000000 ] - [ -0.207328390000000, 1.134916049722223, 0.192777850000000 ] - [ -0.190125390000000, -0.000286170000000, 1.170535659722222 ] - # 32 (K) - [ 1.134916049722223, -0.192777850000000, 0.207328390000000 ] - [ 0.000286170000000, 1.170535659722222, -0.190125390000000 ] - [ 0.042396170000000, -0.040305440000000, 1.133339899722222 ] - # 33 (Ge) - [ 2.242344709722222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.242344709722222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.242344709722222 ] - # 34 (Ge) - [ 2.435854099722222, -0.091137780000000, 0.000000000000000 ] - [ 0.091137780000000, 2.435854099722222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.135369179722222 ] - # 35 (Ge) - [ 2.435854099722222, 0.091137780000000, 0.000000000000000 ] - [ -0.091137780000000, 2.435854099722222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.135369179722222 ] - # 36 (Ge) - [ 2.435854099722222, 0.000000000000000, 0.091137780000000 ] - [ 0.000000000000000, 2.135369179722222, 0.000000000000000 ] - [ -0.091137780000000, 0.000000000000000, 2.435854099722222 ] - # 37 (Ge) - [ 2.242344709722222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.242344709722222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.242344709722222 ] - # 38 (Ge) - [ 2.135369179722222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.435854099722222, 0.091137780000000 ] - [ 0.000000000000000, -0.091137780000000, 2.435854099722222 ] - # 39 (Ge) - [ 2.435854099722222, 0.000000000000000, -0.091137780000000 ] - [ 0.000000000000000, 2.135369179722222, 0.000000000000000 ] - [ 0.091137780000000, 0.000000000000000, 2.435854099722222 ] - # 40 (Ge) - [ 2.135369179722222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.435854099722222, -0.091137780000000 ] - [ 0.000000000000000, 0.091137780000000, 2.435854099722222 ] - # 41 (Se) - [ -1.823937260277778, 0.543249610000000, -0.421248690000000 ] - [ 0.425273440000000, -1.716108470277778, 0.414819560000000 ] - [ -0.418623130000000, 0.396982660000000, -1.693646250277778 ] - # 42 (Se) - [ -1.716108470277778, 0.425273440000000, 0.414819560000000 ] - [ 0.543249610000000, -1.823937260277778, -0.421248690000000 ] - [ 0.396982660000000, -0.418623130000000, -1.693646250277778 ] - # 43 (Se) - [ -1.693646250277778, -0.418623130000000, -0.396982660000000 ] - [ -0.421248690000000, -1.823937260277778, -0.543249610000000 ] - [ -0.414819560000000, -0.425273440000000, -1.716108470277778 ] - # 44 (Se) - [ -1.716108470277778, -0.414819560000000, 0.425273440000000 ] - [ -0.396982660000000, -1.693646250277778, 0.418623130000000 ] - [ 0.543249610000000, 0.421248690000000, -1.823937260277778 ] - # 45 (Se) - [ -1.823937260277778, -0.421248690000000, -0.543249610000000 ] - [ -0.418623130000000, -1.693646250277778, -0.396982660000000 ] - [ -0.425273440000000, -0.414819560000000, -1.716108470277778 ] - # 46 (Se) - [ -1.823937260277778, 0.421248690000000, 0.543249610000000 ] - [ 0.418623130000000, -1.693646250277778, -0.396982660000000 ] - [ 0.425273440000000, -0.414819560000000, -1.716108470277778 ] - # 47 (Se) - [ -1.687828530277777, 0.414606310000000, -0.399234400000000 ] - [ 0.399234400000000, -1.687828530277777, 0.414606310000000 ] - [ -0.414606310000000, 0.399234400000000, -1.687828530277777 ] - # 48 (Se) - [ -1.823937260277778, -0.421248690000000, 0.543249610000000 ] - [ -0.418623130000000, -1.693646250277778, 0.396982660000000 ] - [ 0.425273440000000, 0.414819560000000, -1.716108470277778 ] - # 49 (Se) - [ -1.693646250277778, 0.418623130000000, 0.396982660000000 ] - [ 0.421248690000000, -1.823937260277778, -0.543249610000000 ] - [ 0.414819560000000, -0.425273440000000, -1.716108470277778 ] - # 50 (Se) - [ -1.693646250277778, -0.418623130000000, 0.396982660000000 ] - [ -0.421248690000000, -1.823937260277778, 0.543249610000000 ] - [ 0.414819560000000, 0.425273440000000, -1.716108470277778 ] - # 51 (Se) - [ -1.687828530277777, -0.414606310000000, -0.399234400000000 ] - [ -0.399234400000000, -1.687828530277777, -0.414606310000000 ] - [ -0.414606310000000, -0.399234400000000, -1.687828530277777 ] - # 52 (Se) - [ -1.716108470277778, -0.425273440000000, 0.414819560000000 ] - [ -0.543249610000000, -1.823937260277778, 0.421248690000000 ] - [ 0.396982660000000, 0.418623130000000, -1.693646250277778 ] - # 53 (Se) - [ -1.716108470277778, 0.425273440000000, -0.414819560000000 ] - [ 0.543249610000000, -1.823937260277778, 0.421248690000000 ] - [ -0.396982660000000, 0.418623130000000, -1.693646250277778 ] - # 54 (Se) - [ -1.687828530277777, -0.399234400000000, 0.414606310000000 ] - [ -0.414606310000000, -1.687828530277777, 0.399234400000000 ] - [ 0.399234400000000, 0.414606310000000, -1.687828530277777 ] - # 55 (Se) - [ -1.693646250277778, 0.396982660000000, -0.418623130000000 ] - [ 0.414819560000000, -1.716108470277778, 0.425273440000000 ] - [ -0.421248690000000, 0.543249610000000, -1.823937260277778 ] - # 56 (Se) - [ -1.687828530277777, -0.414606310000000, 0.399234400000000 ] - [ -0.399234400000000, -1.687828530277777, 0.414606310000000 ] - [ 0.414606310000000, 0.399234400000000, -1.687828530277777 ] - # 57 (Se) - [ -1.693646250277778, 0.418623130000000, -0.396982660000000 ] - [ 0.421248690000000, -1.823937260277778, 0.543249610000000 ] - [ -0.414819560000000, 0.425273440000000, -1.716108470277778 ] - # 58 (Se) - [ -1.716108470277778, 0.414819560000000, 0.425273440000000 ] - [ 0.396982660000000, -1.693646250277778, -0.418623130000000 ] - [ 0.543249610000000, -0.421248690000000, -1.823937260277778 ] - # 59 (Se) - [ -1.693646250277778, -0.396982660000000, -0.418623130000000 ] - [ -0.414819560000000, -1.716108470277778, -0.425273440000000 ] - [ -0.421248690000000, -0.543249610000000, -1.823937260277778 ] - # 60 (Se) - [ -1.687828530277777, 0.399234400000000, 0.414606310000000 ] - [ 0.414606310000000, -1.687828530277777, -0.399234400000000 ] - [ 0.399234400000000, -0.414606310000000, -1.687828530277777 ] - # 61 (Se) - [ -1.693646250277778, 0.396982660000000, 0.418623130000000 ] - [ 0.414819560000000, -1.716108470277778, -0.425273440000000 ] - [ 0.421248690000000, -0.543249610000000, -1.823937260277778 ] - # 62 (Se) - [ -1.687828530277777, -0.399234400000000, -0.414606310000000 ] - [ -0.414606310000000, -1.687828530277777, -0.399234400000000 ] - [ -0.399234400000000, -0.414606310000000, -1.687828530277777 ] - # 63 (Se) - [ -1.823937260277778, -0.543249610000000, 0.421248690000000 ] - [ -0.425273440000000, -1.716108470277778, 0.414819560000000 ] - [ 0.418623130000000, 0.396982660000000, -1.693646250277778 ] - # 64 (Se) - [ -1.716108470277778, -0.414819560000000, -0.425273440000000 ] - [ -0.396982660000000, -1.693646250277778, -0.418623130000000 ] - [ -0.543249610000000, -0.421248690000000, -1.823937260277778 ] - # 65 (Se) - [ -1.687828530277777, 0.399234400000000, -0.414606310000000 ] - [ 0.414606310000000, -1.687828530277777, 0.399234400000000 ] - [ -0.399234400000000, 0.414606310000000, -1.687828530277777 ] - # 66 (Se) - [ -1.823937260277778, 0.421248690000000, -0.543249610000000 ] - [ 0.418623130000000, -1.693646250277778, 0.396982660000000 ] - [ -0.425273440000000, 0.414819560000000, -1.716108470277778 ] - # 67 (Se) - [ -1.823937260277778, -0.543249610000000, -0.421248690000000 ] - [ -0.425273440000000, -1.716108470277778, -0.414819560000000 ] - [ -0.418623130000000, -0.396982660000000, -1.693646250277778 ] - # 68 (Se) - [ -1.693646250277778, -0.396982660000000, 0.418623130000000 ] - [ -0.414819560000000, -1.716108470277778, 0.425273440000000 ] - [ 0.421248690000000, 0.543249610000000, -1.823937260277778 ] - # 69 (Se) - [ -1.716108470277778, -0.425273440000000, -0.414819560000000 ] - [ -0.543249610000000, -1.823937260277778, -0.421248690000000 ] - [ -0.396982660000000, -0.418623130000000, -1.693646250277778 ] - # 70 (Se) - [ -1.687828530277777, 0.414606310000000, 0.399234400000000 ] - [ 0.399234400000000, -1.687828530277777, -0.414606310000000 ] - [ 0.414606310000000, -0.399234400000000, -1.687828530277777 ] - # 71 (Se) - [ -1.823937260277778, 0.543249610000000, 0.421248690000000 ] - [ 0.425273440000000, -1.716108470277778, -0.414819560000000 ] - [ 0.418623130000000, -0.396982660000000, -1.693646250277778 ] - # 72 (Se) - [ -1.716108470277778, 0.414819560000000, -0.425273440000000 ] - [ 0.396982660000000, -1.693646250277778, 0.418623130000000 ] - [ -0.543249610000000, 0.421248690000000, -1.823937260277778 ] dielectric_constant: - [ 4.007863389999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.007863389999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.007863389999998 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0051293512109791, -0.0076834692757082, -0.0285421452600129 ] - [ 0.0070131809937222, 0.0195635270834018, 0.0216352420926205 ] - [ 0.0186695095276951, -0.0228996426777933, -0.0052015170118617 ] - [ 0.0028675142617371, -0.0232504388811871, 0.0187401828643937 ] - [ -0.0231166509819791, 0.0126842897623462, 0.0143083626108022 ] - [ -0.0173011717558401, 0.0147235191797479, 0.0195930456754053 ] - [ -0.0284665608786487, 0.0088853986342348, -0.0032717889377103 ] - [ -0.0222455632031998, 0.0146362820684096, -0.0138171692103120 ] - [ -0.0267461140792741, 0.0066565978970440, 0.0118463110754162 ] - [ -0.0012874813583795, 0.0299237782441076, 0.0017058391920988 ] - [ -0.0095510278479306, 0.0049506014518534, 0.0280048105209259 ] - [ 0.0200029701407256, 0.0200852417791793, 0.0098216214659878 ] - [ -0.0161323957171626, -0.0023715610488531, 0.0251817693305382 ] - [ 0.0132404740771700, 0.0076904517151580, 0.0257981937086419 ] - [ -0.0074634613176865, -0.0275141746770972, -0.0093416774188353 ] - [ -0.0261454632207743, -0.0146521406334460, -0.0013151151390120 ] - [ -0.0073813264268012, 0.0274372104571300, -0.0096288889552307 ] - [ 0.0279256558333393, 0.0052654765312203, -0.0096141823977420 ] - [ 0.0128461053624803, -0.0252979567774695, 0.0097463305864996 ] - [ 0.0289401737203051, 0.0075456650004163, 0.0023514431186097 ] - [ 0.0070866584617052, -0.0113234705564701, -0.0268618369886331 ] - [ 0.0032619848230387, 0.0296141378711017, 0.0035160052852128 ] - [ 0.0041802799269805, -0.0197507506177747, -0.0221908339132750 ] - 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