# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/c7e13b25-ad69-4c92-bb8d-7b13dfab885c/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 Sr4GeP4 / P-43n (218) / materials id 14213](https://mdr.nims.go.jp/datasets/4ef7207d-f371-4568-9819-4300d4727f71) ## 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: - [ 12.409449860000004, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: P # 27 coordinates: [ 0.390911979999974, 0.609088020000026, 0.609088020000026 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.609088020000026, 0.609088020000026, 0.390911979999974 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.890911979999974, 0.109088020000026, 0.109088020000026 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.109088020000026, 0.109088020000026, 0.890911979999974 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.109088020000026, 0.890911979999974, 0.109088020000026 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.390911979999974, 0.390911979999974, 0.390911979999974 ] mass: 30.973762 reduced_to: 32 - symbol: Ge # 33 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 34 - symbol: Ge # 35 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 35 - symbol: Ge # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 36 - symbol: Ge # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 38 - symbol: Ge # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 40 - symbol: Sr # 41 coordinates: [ 0.903816089999980, 0.867382230000001, 0.644667440000003 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.903816089999980, 0.132617769999999, 0.355332559999997 ] mass: 87.620000 reduced_to: 42 - symbol: Sr # 43 coordinates: [ 0.867382230000001, 0.644667440000003, 0.903816089999980 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.132617769999999, 0.644667440000003, 0.096183910000020 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 45 coordinates: [ 0.644667440000003, 0.903816089999980, 0.867382230000001 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.355332559999997, 0.096183910000020, 0.867382230000001 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 47 coordinates: [ 0.596183910000020, 0.855332559999997, 0.367382230000001 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.596183910000020, 0.144667440000003, 0.632617769999999 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 49 coordinates: [ 0.403816089999980, 0.855332559999997, 0.632617769999999 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.144667440000003, 0.632617769999999, 0.596183910000020 ] mass: 87.620000 reduced_to: 50 - symbol: Sr # 51 coordinates: [ 0.632617769999999, 0.403816089999980, 0.855332559999997 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.632617769999999, 0.596183910000020, 0.144667440000003 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 53 coordinates: [ 0.855332559999997, 0.367382230000001, 0.596183910000020 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.367382230000001, 0.596183910000020, 0.855332559999997 ] mass: 87.620000 reduced_to: 54 - symbol: Sr # 55 coordinates: [ 0.855332559999997, 0.632617769999999, 0.403816089999980 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.144667440000003, 0.367382230000001, 0.403816089999980 ] mass: 87.620000 reduced_to: 56 - symbol: Sr # 57 coordinates: [ 0.367382230000001, 0.403816089999980, 0.144667440000003 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.355332559999997, 0.903816089999980, 0.132617769999999 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 59 coordinates: [ 0.644667440000003, 0.096183910000020, 0.132617769999999 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.867382230000001, 0.355332559999997, 0.096183910000020 ] mass: 87.620000 reduced_to: 60 - symbol: Sr # 61 coordinates: [ 0.132617769999999, 0.355332559999997, 0.903816089999980 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.096183910000020, 0.132617769999999, 0.644667440000003 ] mass: 87.620000 reduced_to: 62 - symbol: Sr # 63 coordinates: [ 0.096183910000020, 0.867382230000001, 0.355332559999997 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 64 coordinates: [ 0.403816089999980, 0.144667440000003, 0.367382230000001 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 65 coordinates: [ 0.144916939999998, 0.144916939999998, 0.144916939999998 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.355083060000002, 0.644916939999998, 0.355083060000002 ] mass: 87.620000 reduced_to: 66 - symbol: Sr # 67 coordinates: [ 0.644916939999998, 0.355083060000002, 0.355083060000002 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 68 coordinates: [ 0.355083060000002, 0.355083060000002, 0.644916939999998 ] mass: 87.620000 reduced_to: 68 - symbol: Sr # 69 coordinates: [ 0.144916939999998, 0.855083060000002, 0.855083060000002 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.855083060000002, 0.855083060000002, 0.144916939999998 ] mass: 87.620000 reduced_to: 70 - symbol: Sr # 71 coordinates: [ 0.855083060000002, 0.144916939999998, 0.855083060000002 ] mass: 87.620000 reduced_to: 71 - symbol: Sr # 72 coordinates: [ 0.644916939999998, 0.644916939999998, 0.644916939999998 ] mass: 87.620000 reduced_to: 72nac: born_effective_charge: - # 1 (P) - [ -3.070608582499998, -0.387601650000000, 0.258414180000000 ] - [ -0.447196160000000, -3.133039532499999, 0.373638260000000 ] - [ 0.322855260000000, 0.485099890000000, -2.993268812500001 ] - # 2 (P) - [ -3.070608582499998, 0.387601650000000, -0.258414180000000 ] - [ 0.447196160000000, -3.133039532499999, 0.373638260000000 ] - [ -0.322855260000000, 0.485099890000000, -2.993268812500001 ] - # 3 (P) - [ -3.133039532500000, 0.373638260000000, -0.447196160000000 ] - [ 0.485099890000000, -2.993268812500001, 0.322855260000000 ] - [ -0.387601650000000, 0.258414180000000, -3.070608582499998 ] - # 4 (P) - [ -3.133039532500000, -0.373638260000000, -0.447196160000000 ] - [ -0.485099890000000, -2.993268812500001, -0.322855260000000 ] - [ -0.387601650000000, -0.258414180000000, -3.070608582499998 ] - # 5 (P) - [ -2.993268812500002, 0.322855260000000, 0.485099890000000 ] - [ 0.258414180000000, -3.070608582499998, -0.387601650000000 ] - [ 0.373638260000000, -0.447196160000000, -3.133039532499999 ] - # 6 (P) - [ -2.993268812500002, 0.322855260000000, -0.485099890000000 ] - [ 0.258414180000000, -3.070608582499998, 0.387601650000000 ] - [ -0.373638260000000, 0.447196160000000, -3.133039532499999 ] - # 7 (P) - [ -3.070608582499998, 0.258414180000000, 0.387601650000000 ] - [ 0.322855260000000, -2.993268812500001, -0.485099890000000 ] - [ 0.447196160000000, -0.373638260000000, -3.133039532499999 ] - # 8 (P) - [ -3.070608582499998, -0.258414180000000, -0.387601650000000 ] - [ -0.322855260000000, -2.993268812500001, -0.485099890000000 ] - [ -0.447196160000000, -0.373638260000000, -3.133039532499999 ] - # 9 (P) - [ -3.070608582499998, -0.258414180000000, 0.387601650000000 ] - [ -0.322855260000000, -2.993268812500001, 0.485099890000000 ] - [ 0.447196160000000, 0.373638260000000, -3.133039532499999 ] - # 10 (P) - [ -2.993268812500002, -0.485099890000000, -0.322855260000000 ] - [ -0.373638260000000, -3.133039532499999, -0.447196160000000 ] - [ -0.258414180000000, -0.387601650000000, -3.070608582499998 ] - # 11 (P) - [ -3.133039532500000, 0.447196160000000, 0.373638260000000 ] - [ 0.387601650000000, -3.070608582499998, -0.258414180000000 ] - [ 0.485099890000000, -0.322855260000000, -2.993268812500001 ] - # 12 (P) - [ -3.133039532500000, -0.447196160000000, -0.373638260000000 ] - [ -0.387601650000000, -3.070608582499998, -0.258414180000000 ] - [ -0.485099890000000, -0.322855260000000, -2.993268812500001 ] - # 13 (P) - [ -2.993268812500002, -0.485099890000000, 0.322855260000000 ] - [ -0.373638260000000, -3.133039532499999, 0.447196160000000 ] - [ 0.258414180000000, 0.387601650000000, -3.070608582499998 ] - # 14 (P) - [ -3.133039532500000, 0.447196160000000, -0.373638260000000 ] - [ 0.387601650000000, -3.070608582499998, 0.258414180000000 ] - [ -0.485099890000000, 0.322855260000000, -2.993268812500001 ] - # 15 (P) - [ -2.993268812500002, 0.485099890000000, -0.322855260000000 ] - [ 0.373638260000000, -3.133039532499999, 0.447196160000000 ] - [ -0.258414180000000, 0.387601650000000, -3.070608582499998 ] - # 16 (P) - [ -2.993268812500002, 0.485099890000000, 0.322855260000000 ] - [ 0.373638260000000, -3.133039532499999, -0.447196160000000 ] - [ 0.258414180000000, -0.387601650000000, -3.070608582499998 ] - # 17 (P) - [ -3.133039532500000, -0.447196160000000, 0.373638260000000 ] - [ -0.387601650000000, -3.070608582499998, 0.258414180000000 ] - [ 0.485099890000000, 0.322855260000000, -2.993268812500001 ] - # 18 (P) - [ -2.993268812500002, -0.322855260000000, 0.485099890000000 ] - [ -0.258414180000000, -3.070608582499998, 0.387601650000000 ] - [ 0.373638260000000, 0.447196160000000, -3.133039532499999 ] - # 19 (P) - [ -2.993268812500002, -0.322855260000000, -0.485099890000000 ] - [ -0.258414180000000, -3.070608582499998, -0.387601650000000 ] - [ -0.373638260000000, -0.447196160000000, -3.133039532499999 ] - # 20 (P) - [ -3.133039532500000, -0.373638260000000, 0.447196160000000 ] - [ -0.485099890000000, -2.993268812500001, 0.322855260000000 ] - [ 0.387601650000000, 0.258414180000000, -3.070608582499998 ] - # 21 (P) - [ -3.133039532500000, 0.373638260000000, 0.447196160000000 ] - [ 0.485099890000000, -2.993268812500001, -0.322855260000000 ] - [ 0.387601650000000, -0.258414180000000, -3.070608582499998 ] - # 22 (P) - [ -3.070608582499998, -0.387601650000000, -0.258414180000000 ] - [ -0.447196160000000, -3.133039532499999, -0.373638260000000 ] - [ -0.322855260000000, -0.485099890000000, -2.993268812500001 ] - # 23 (P) - [ -3.070608582499998, 0.387601650000000, 0.258414180000000 ] - [ 0.447196160000000, -3.133039532499999, -0.373638260000000 ] - [ 0.322855260000000, -0.485099890000000, -2.993268812500001 ] - # 24 (P) - [ -3.070608582499998, 0.258414180000000, -0.387601650000000 ] - [ 0.322855260000000, -2.993268812500001, 0.485099890000000 ] - [ -0.447196160000000, 0.373638260000000, -3.133039532499999 ] - # 25 (P) - [ -2.991591152499999, -0.269082170000000, -0.323187090000000 ] - [ -0.323187090000000, -2.991591152499999, -0.269082170000000 ] - [ -0.269082170000000, -0.323187090000000, -2.991591152499999 ] - # 26 (P) - [ -2.991591152499999, 0.323187090000000, -0.269082170000000 ] - [ 0.269082170000000, -2.991591152499999, 0.323187090000000 ] - [ -0.323187090000000, 0.269082170000000, -2.991591152499999 ] - # 27 (P) - [ -2.991591152499999, 0.323187090000000, 0.269082170000000 ] - [ 0.269082170000000, -2.991591152499999, -0.323187090000000 ] - [ 0.323187090000000, -0.269082170000000, -2.991591152499999 ] - # 28 (P) - [ -2.991591152499999, -0.323187090000000, 0.269082170000000 ] - [ -0.269082170000000, -2.991591152499999, 0.323187090000000 ] - [ 0.323187090000000, 0.269082170000000, -2.991591152499999 ] - # 29 (P) - [ -2.991591152499999, 0.269082170000000, 0.323187090000000 ] - [ 0.323187090000000, -2.991591152499999, -0.269082170000000 ] - [ 0.269082170000000, -0.323187090000000, -2.991591152499999 ] - # 30 (P) - [ -2.991591152499999, -0.269082170000000, 0.323187090000000 ] - [ -0.323187090000000, -2.991591152499999, 0.269082170000000 ] - [ 0.269082170000000, 0.323187090000000, -2.991591152499999 ] - # 31 (P) - [ -2.991591152499999, 0.269082170000000, -0.323187090000000 ] - [ 0.323187090000000, -2.991591152499999, 0.269082170000000 ] - [ -0.269082170000000, 0.323187090000000, -2.991591152499999 ] - # 32 (P) - [ -2.991591152499999, -0.323187090000000, -0.269082170000000 ] - [ -0.269082170000000, -2.991591152499999, -0.323187090000000 ] - [ -0.323187090000000, -0.269082170000000, -2.991591152499999 ] - # 33 (Ge) - [ 2.094915657499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.388030777500001, 0.116514970000000 ] - [ -0.000000000000000, -0.116514970000000, 2.388030777500001 ] - # 34 (Ge) - [ 2.388030777500001, 0.000000000000000, -0.116514970000000 ] - [ -0.000000000000000, 2.094915657499999, -0.000000000000000 ] - [ 0.116514970000000, -0.000000000000000, 2.388030777500001 ] - # 35 (Ge) - [ 2.388030777500001, 0.000000000000000, 0.116514970000000 ] - [ -0.000000000000000, 2.094915657499999, -0.000000000000000 ] - [ -0.116514970000000, -0.000000000000000, 2.388030777500001 ] - # 36 (Ge) - [ 2.388030777500001, -0.116514970000000, 0.000000000000000 ] - [ 0.116514970000000, 2.388030777500001, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.094915657499999 ] - # 37 (Ge) - [ 2.388030777500001, 0.116514970000000, 0.000000000000000 ] - [ -0.116514970000000, 2.388030777500001, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.094915657499999 ] - # 38 (Ge) - [ 2.094915657499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.388030777500001, -0.116514970000000 ] - [ -0.000000000000000, 0.116514970000000, 2.388030777500001 ] - # 39 (Ge) - [ 2.235922627500000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.235922627500000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.235922627500000 ] - # 40 (Ge) - [ 2.235922627500000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.235922627500000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.235922627500000 ] - # 41 (Sr) - [ 2.488988437500000, -0.482012910000000, 0.423214800000000 ] - [ -0.070754170000000, 2.433776957500002, -0.120734870000000 ] - [ -0.063649020000000, -0.425469890000000, 2.511409427500001 ] - # 42 (Sr) - [ 2.488988437500000, 0.482012910000000, -0.423214800000000 ] - [ 0.070754170000000, 2.433776957500002, -0.120734870000000 ] - [ 0.063649020000000, -0.425469890000000, 2.511409427500001 ] - # 43 (Sr) - [ 2.433776957500001, -0.120734870000000, -0.070754170000000 ] - [ -0.425469890000000, 2.511409427500001, -0.063649020000000 ] - [ -0.482012910000000, 0.423214800000000, 2.488988437500001 ] - # 44 (Sr) - [ 2.433776957500001, 0.120734870000000, -0.070754170000000 ] - [ 0.425469890000000, 2.511409427500001, 0.063649020000000 ] - [ -0.482012910000000, -0.423214800000000, 2.488988437500001 ] - # 45 (Sr) - [ 2.511409427500000, -0.063649020000000, -0.425469890000000 ] - [ 0.423214800000000, 2.488988437500001, -0.482012910000000 ] - [ -0.120734870000000, -0.070754170000000, 2.433776957500002 ] - # 46 (Sr) - [ 2.511409427500000, -0.063649020000000, 0.425469890000000 ] - [ 0.423214800000000, 2.488988437500001, 0.482012910000000 ] - [ 0.120734870000000, 0.070754170000000, 2.433776957500002 ] - # 47 (Sr) - [ 2.488988437500000, 0.423214800000000, 0.482012910000000 ] - [ -0.063649020000000, 2.511409427500001, 0.425469890000000 ] - [ 0.070754170000000, 0.120734870000000, 2.433776957500002 ] - # 48 (Sr) - [ 2.488988437500000, -0.423214800000000, -0.482012910000000 ] - [ 0.063649020000000, 2.511409427500001, 0.425469890000000 ] - [ -0.070754170000000, 0.120734870000000, 2.433776957500002 ] - # 49 (Sr) - [ 2.488988437500000, -0.423214800000000, 0.482012910000000 ] - [ 0.063649020000000, 2.511409427500001, -0.425469890000000 ] - [ 0.070754170000000, -0.120734870000000, 2.433776957500002 ] - # 50 (Sr) - [ 2.511409427500000, 0.425469890000000, 0.063649020000000 ] - [ 0.120734870000000, 2.433776957500002, -0.070754170000000 ] - [ -0.423214800000000, -0.482012910000000, 2.488988437500001 ] - # 51 (Sr) - [ 2.433776957500001, 0.070754170000000, -0.120734870000000 ] - [ 0.482012910000000, 2.488988437500001, -0.423214800000000 ] - [ -0.425469890000000, 0.063649020000000, 2.511409427500001 ] - # 52 (Sr) - [ 2.433776957500001, -0.070754170000000, 0.120734870000000 ] - [ -0.482012910000000, 2.488988437500001, -0.423214800000000 ] - [ 0.425469890000000, 0.063649020000000, 2.511409427500001 ] - # 53 (Sr) - [ 2.511409427500000, 0.425469890000000, -0.063649020000000 ] - [ 0.120734870000000, 2.433776957500002, 0.070754170000000 ] - [ 0.423214800000000, 0.482012910000000, 2.488988437500001 ] - # 54 (Sr) - [ 2.433776957500001, 0.070754170000000, 0.120734870000000 ] - [ 0.482012910000000, 2.488988437500001, 0.423214800000000 ] - [ 0.425469890000000, -0.063649020000000, 2.511409427500001 ] - # 55 (Sr) - [ 2.511409427500000, -0.425469890000000, 0.063649020000000 ] - [ -0.120734870000000, 2.433776957500002, 0.070754170000000 ] - [ -0.423214800000000, 0.482012910000000, 2.488988437500001 ] - # 56 (Sr) - [ 2.511409427500000, -0.425469890000000, -0.063649020000000 ] - [ -0.120734870000000, 2.433776957500002, -0.070754170000000 ] - [ 0.423214800000000, -0.482012910000000, 2.488988437500001 ] - # 57 (Sr) - [ 2.433776957500001, -0.070754170000000, -0.120734870000000 ] - [ -0.482012910000000, 2.488988437500001, 0.423214800000000 ] - [ -0.425469890000000, -0.063649020000000, 2.511409427500001 ] - # 58 (Sr) - [ 2.511409427500000, 0.063649020000000, -0.425469890000000 ] - [ -0.423214800000000, 2.488988437500001, 0.482012910000000 ] - [ -0.120734870000000, 0.070754170000000, 2.433776957500002 ] - # 59 (Sr) - [ 2.511409427500000, 0.063649020000000, 0.425469890000000 ] - [ -0.423214800000000, 2.488988437500001, -0.482012910000000 ] - [ 0.120734870000000, -0.070754170000000, 2.433776957500002 ] - # 60 (Sr) - [ 2.433776957500001, 0.120734870000000, 0.070754170000000 ] - [ 0.425469890000000, 2.511409427500001, -0.063649020000000 ] - [ 0.482012910000000, 0.423214800000000, 2.488988437500001 ] - # 61 (Sr) - [ 2.433776957500001, -0.120734870000000, 0.070754170000000 ] - [ -0.425469890000000, 2.511409427500001, 0.063649020000000 ] - [ 0.482012910000000, -0.423214800000000, 2.488988437500001 ] - # 62 (Sr) - [ 2.488988437500000, -0.482012910000000, -0.423214800000000 ] - [ -0.070754170000000, 2.433776957500002, 0.120734870000000 ] - [ 0.063649020000000, 0.425469890000000, 2.511409427500001 ] - # 63 (Sr) - [ 2.488988437500000, 0.482012910000000, 0.423214800000000 ] - [ 0.070754170000000, 2.433776957500002, 0.120734870000000 ] - [ -0.063649020000000, 0.425469890000000, 2.511409427500001 ] - # 64 (Sr) - [ 2.488988437500000, 0.423214800000000, -0.482012910000000 ] - [ -0.063649020000000, 2.511409427500001, -0.425469890000000 ] - [ -0.070754170000000, -0.120734870000000, 2.433776957500002 ] - # 65 (Sr) - [ 2.477608297500000, 0.015020750000000, 0.465683930000000 ] - [ 0.465683930000000, 2.477608297500001, 0.015020750000000 ] - [ 0.015020750000000, 0.465683930000000, 2.477608297500001 ] - # 66 (Sr) - [ 2.477608297500000, -0.465683930000000, 0.015020750000000 ] - [ -0.015020750000000, 2.477608297500001, -0.465683930000000 ] - [ 0.465683930000000, -0.015020750000000, 2.477608297500001 ] - # 67 (Sr) - [ 2.477608297500000, -0.465683930000000, -0.015020750000000 ] - [ -0.015020750000000, 2.477608297500001, 0.465683930000000 ] - [ -0.465683930000000, 0.015020750000000, 2.477608297500001 ] - # 68 (Sr) - [ 2.477608297500000, 0.465683930000000, -0.015020750000000 ] - [ 0.015020750000000, 2.477608297500001, -0.465683930000000 ] - [ -0.465683930000000, -0.015020750000000, 2.477608297500001 ] - # 69 (Sr) - [ 2.477608297500000, -0.015020750000000, -0.465683930000000 ] - [ -0.465683930000000, 2.477608297500001, 0.015020750000000 ] - [ -0.015020750000000, 0.465683930000000, 2.477608297500001 ] - # 70 (Sr) - [ 2.477608297500000, 0.015020750000000, -0.465683930000000 ] - [ 0.465683930000000, 2.477608297500001, -0.015020750000000 ] - [ -0.015020750000000, -0.465683930000000, 2.477608297500001 ] - # 71 (Sr) - [ 2.477608297500000, -0.015020750000000, 0.465683930000000 ] - [ -0.465683930000000, 2.477608297500001, -0.015020750000000 ] - [ 0.015020750000000, -0.465683930000000, 2.477608297500001 ] - # 72 (Sr) - [ 2.477608297500000, 0.465683930000000, 0.015020750000000 ] - [ 0.015020750000000, 2.477608297500001, 0.465683930000000 ] - [ 0.465683930000000, 0.015020750000000, 2.477608297500001 ] dielectric_constant: - [ 9.231149509999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.231149509999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.231149509999996 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0051923671274328, 0.0191868526876438, -0.0224700691489059 ] - [ 0.0032190793707671, -0.0271037566456009, 0.0124508595567033 ] - [ 0.0260100805008361, 0.0098275964760604, -0.0112647263545880 ] - [ 0.0288581933194176, -0.0024167899630787, -0.0078335052571300 ] - [ 0.0040686051067099, 0.0113718788736543, -0.0274613696557289 ] - [ -0.0009214433503514, 0.0298492130764006, 0.0028592692898240 ] - [ 0.0119706851231849, 0.0094862322761712, 0.0258208074018627 ] - [ -0.0179456206779681, 0.0229911074868888, 0.0070259287648543 ] - [ 0.0243717128798314, -0.0004405477654721, -0.0174878680510061 ] - [ -0.0264865914303502, -0.0028938814301758, -0.0137871652151479 ] - [ 0.0221793316874179, 0.0166996469223802, 0.0113665754986864 ] - [ -0.0212007422362064, 0.0052496889757811, -0.0205662173063375 ] - [ 0.0209446341583071, -0.0072503122881345, 0.0202176969929614 ] - [ 0.0294264905855936, 0.0002746449292070, 0.0058314854007217 ] - [ -0.0277819255378268, 0.0113075655125097, 0.0005509769423015 ] - [ 0.0125290116269758, -0.0183495771405880, 0.0201573035501457 ] - [ -0.0035618913092780, -0.0295382653381440, -0.0038475721064448 ] - [ 0.0163590579462909, 0.0137971709030795, -0.0210242549970531 ] - [ -0.0056420187411036, 0.0023717242029726, 0.0293690747016325 ] - [ 0.0238126022545707, 0.0173316417091737, 0.0057073785164861 ] - [ -0.0280127805880299, -0.0049782002163811, -0.0095132353241428 ] - [ -0.0195892811672903, 0.0198975429874929, 0.0109703166048076 ] - [ 0.0232551235900436, -0.0064291297153354, -0.0178287834109675 ] - [ 0.0277974609089557, -0.0009299865385361, 0.0112443893588413 ] - [ -0.0070489463898521, 0.0010889139137940, -0.0291397773032214 ] - [ 0.0164323638179406, -0.0049209363043701, -0.0246122287743952 ] - [ 0.0061364218302592, 0.0233333521327652, -0.0178297225264304 ] - [ -0.0159897124255748, 0.0234043387097429, -0.0098268014179105 ] - [ -0.0053633993535925, -0.0196179981985483, -0.0220537546475796 ] - [ 0.0110456174621317, -0.0278542120637978, 0.0014619183237218 ] - [ -0.0061417421415184, -0.0290184246076512, 0.0044955574467643 ] - [ -0.0157057470997532, 0.0136181739259477, -0.0216304148587407 ] - [ 0.0131194442685913, -0.0241072789336474, 0.0121127736088251 ] - [ 0.0247629518752015, 0.0099905371996796, 0.0136742597930665 ] - [ 0.0013747359404886, -0.0179655515658732, -0.0239864348753182 ] - [ 0.0284670071271542, -0.0054559536426355, -0.0077370585542545 ] - [ -0.0088897315994528, 0.0253612259439530, -0.0133334500677602 ] - [ -0.0233227165846871, 0.0188450642768258, -0.0009562653986556 ] - [ 0.0202130903377315, 0.0127816221572384, -0.0181124574265421 ] - [ -0.0161351968436671, 0.0249387890850320, -0.0042085890495990 ] - [ -0.0150244627208831, 0.0089534743400431, -0.0243741834158805 ] - [ -0.0067051315252971, 0.0163063154519586, 0.0242723152502946 ] - [ 0.0002518990239422, 0.0124239165993524, 0.0273053629020761 ] - [ -0.0004509339618200, 0.0289242315401418, 0.0079489300144325 ] - [ -0.0219630463308687, -0.0080961937575266, 0.0187636947989649 ] - [ 0.0206934698078145, 0.0033047825261743, -0.0214676202632654 ] - [ 0.0077079138269859, 0.0287963887744053, 0.0033698750702457 ] - [ -0.0211934102767925, 0.0211014685760970, 0.0023595306252600 ] - [ -0.0029748851764353, 0.0212977448032671, 0.0209178422520568 ] - [ 0.0151609135561442, 0.0185837281162757, -0.0180219796205486 ] - [ 0.0045557704915650, 0.0087515033566640, 0.0283311867775864 ] - [ -0.0017496807035418, -0.0119053602206885, -0.0274809209352835 ] - [ 0.0088981446130008, 0.0229406659561382, -0.0171624260503871 ] - [ 0.0108362866605145, 0.0130078739366539, -0.0247663099201168 ] - [ -0.0022698971363010, -0.0118801556759587, -0.0274537696520095 ] - [ -0.0293804169053405, 0.0043268763081329, -0.0042507933238988 ] - [ -0.0298516747239699, -0.0029491371080618, 0.0004243895523565 ] - [ 0.0044110880450842, 0.0004856237534886, -0.0296699590803318 ] - [ -0.0254536859609575, 0.0110640345260302, 0.0113884595537660 ] - [ 0.0041593328898166, 0.0009053061984720, 0.0296964706758008 ] - [ 0.0132469547350379, 0.0242260637702236, 0.0117309856554731 ] - [ -0.0066037064806882, -0.0284372225453596, -0.0069076359648296 ] - [ 0.0254009088418042, -0.0051408579647358, 0.0151117639406116 ] - [ 0.0122765154991255, -0.0058437459907015, 0.0267420605039307 ] - [ -0.0090533282122496, -0.0030785733156452, -0.0284351830418143 ] - [ 0.0248631742229177, -0.0030523326635515, -0.0165077506908682 ] - [ 0.0284899668198710, -0.0012554070748286, 0.0093137395110192 ] - [ 0.0191565861517512, -0.0171147029930961, -0.0154955525383459 ] - [ 0.0285235440377326, 0.0070915748667604, -0.0060097422104998 ] - [ -0.0194860598628592, -0.0183744802070234, 0.0135156186740663 ] - [ -0.0222434504338059, 0.0096823224348251, 0.0176488397654605 ] - [ -0.0050464972783713, 0.0018527743547937, -0.0295144048289917 ] - # 2 - [ 0.0226317658657818, -0.0196127570700471, 0.0017728321713434 ] - [ 0.0253412992387431, 0.0154219793834802, -0.0044700229068753 ] - [ -0.0152007532185800, -0.0237723683439117, -0.0101887980110125 ] - [ 0.0083563231939910, 0.0162932053158028, 0.0237634871854840 ] - [ 0.0214881571068950, 0.0208355693976627, 0.0020342448290651 ] - [ -0.0199299714232508, -0.0169439481883003, -0.0146866898537623 ] - [ 0.0204698516809483, 0.0212823807014533, -0.0052957949203481 ] - [ -0.0045930562420431, 0.0274296115861269, 0.0112481217361674 ] - [ -0.0189688208368421, -0.0097061065769687, -0.0211181280225381 ] - [ -0.0273618823927141, -0.0028380094099748, -0.0119696739519578 ] - [ -0.0003194693637527, -0.0073643273313931, -0.0290803133112716 ] - [ 0.0135326415523990, -0.0177798289499653, 0.0200186237070449 ] - [ 0.0091526615897564, -0.0065404676988183, 0.0278109882619103 ] - [ 0.0163613359700429, -0.0184849381619831, -0.0170473970571183 ] - [ 0.0174479978902590, 0.0235388901494710, 0.0064411194797687 ] - [ 0.0089560696693737, 0.0109208735113950, 0.0264674014180734 ] - [ 0.0074064391340956, -0.0277052980860606, -0.0088068789769966 ] - [ -0.0090020487038579, 0.0247626358242883, -0.0143448592243718 ] - [ 0.0033814580990652, 0.0143460853146250, -0.0261295919843722 ] - [ 0.0161265310949076, -0.0187866424437052, -0.0169409875903783 ] - [ -0.0162101952974255, 0.0149977509272493, 0.0203050987572953 ] - [ 0.0118857229356323, 0.0274428953739219, 0.0023700387746537 ] - [ -0.0232665323524177, 0.0140431774750937, 0.0127065982346544 ] - [ -0.0160864102000684, 0.0205771291679971, -0.0147583590577916 ] - [ -0.0160732102209029, 0.0239513626117440, 0.0082452496769604 ] - [ -0.0282827721939582, -0.0045582810282616, -0.0089054405332952 ] - [ -0.0119342112189038, 0.0029654892919159, -0.0273638534538198 ] - [ 0.0172842598021653, 0.0172988122481239, -0.0173783042295677 ] - [ -0.0215514785432375, -0.0073729534474026, 0.0195236607751417 ] - [ 0.0143115938986450, -0.0090031853706543, -0.0247814635012120 ] - [ 0.0026890590537558, 0.0278748609065089, 0.0107592328187559 ] - [ 0.0051545664569141, -0.0012588787612394, -0.0295270328496745 ] - [ -0.0030016458275430, 0.0195383644911686, 0.0225664005844139 ] - [ 0.0096450731681628, 0.0283006690206281, 0.0024585964625463 ] - [ 0.0093435727534267, 0.0280253982986225, -0.0052225183968073 ] - [ -0.0280777419918836, -0.0036706545812938, 0.0099079109595333 ] - [ 0.0076370808948917, 0.0002878476473700, -0.0290102074990301 ] - [ -0.0289515666815998, 0.0043105345701830, -0.0065746542418700 ] - [ 0.0019088470201177, -0.0297367355218411, -0.0034760413630829 ] - [ 0.0215954601618002, 0.0174002788224305, 0.0114396851924245 ] - [ 0.0075989919900879, 0.0142205553173271, -0.0252988364792023 ] - [ 0.0187260849703483, 0.0226700882664232, 0.0059498604753284 ] - [ -0.0121903759451654, -0.0206528701995302, -0.0180236979234809 ] - [ 0.0041480607497177, -0.0077188718443573, -0.0286916818863419 ] - [ 0.0119281437299138, 0.0256587681550328, 0.0099672967210168 ] - [ -0.0113717660158123, -0.0277302474890262, -0.0013100808673410 ] - [ -0.0192554572255410, -0.0182959562096279, -0.0139458005654297 ] - [ 0.0291424930403136, 0.0066682953813591, -0.0024997872113881 ] - [ 0.0205600488230940, -0.0173328774440451, -0.0132987124151816 ] - [ -0.0264293562989587, 0.0047954139342853, 0.0133601321408717 ] - [ -0.0123313898859161, 0.0171635884832130, -0.0212919715822759 ] - [ 0.0103657727813325, -0.0159192481825833, -0.0232191363307748 ] - [ -0.0145709035413774, 0.0104400590948989, 0.0240560581991916 ] - [ -0.0040983974103339, -0.0127385082699965, 0.0268502056923629 ] - [ 0.0171550113359796, 0.0074667050231825, 0.0234510959692546 ] - [ -0.0207760202938089, -0.0154191720669517, -0.0151857207112794 ] - [ 0.0111184753016208, 0.0154481305133986, 0.0231891088791323 ] - [ 0.0111781940282041, -0.0258755631574405, 0.0102714755295005 ] - [ -0.0206052980263409, 0.0128767390595319, -0.0175957746188793 ] - [ 0.0043604816398972, 0.0243756353882711, 0.0169356015330482 ] - [ 0.0217723594733501, 0.0193197429344160, -0.0072602958556320 ] - [ -0.0041319188197262, 0.0215117755300618, 0.0204980672359964 ] - [ 0.0145820381163704, 0.0242984553138853, 0.0098462801977113 ] - [ -0.0015770916207992, -0.0045696118007726, 0.0296079622738520 ] - [ 0.0192671500342718, 0.0001119195528987, -0.0229948777681148 ] - [ 0.0147105966315732, -0.0206727723999912, 0.0160073366941945 ] - [ 0.0264924539735387, 0.0134138812375934, -0.0042682165600717 ] - [ 0.0152441925492011, 0.0197649943177297, 0.0166421030264506 ] - [ -0.0114614705015579, 0.0224931273066772, 0.0162078350777496 ] - [ -0.0242229060559849, 0.0012424040489541, 0.0176552330594096 ] - [ 0.0049197606627699, -0.0257917448574256, -0.0145114386685305 ] - [ -0.0275797524046334, 0.0099447640929878, -0.0063607330107418 ] - # 3 - [ -0.0084950460581117, -0.0215729343793133, -0.0190379277952303 ] - 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