# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9cf10204-915b-42fc-a4db-68f8ae898ced/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 Ba4TiP4 / P-43n (218) / materials id 15502](https://mdr.nims.go.jp/datasets/216bc92e-43d1-43e0-8a82-b19bf8c2ded2) ## 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: - [ 13.091428369999997, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: P # 27 coordinates: [ 0.610697120000001, 0.350329650000002, 0.104306760000017 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.895693239999983, 0.389302879999999, 0.350329650000002 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.104306760000017, 0.389302879999999, 0.649670349999998 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.350329650000002, 0.104306760000017, 0.610697120000001 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.350329650000002, 0.895693239999983, 0.389302879999999 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.149670349999998, 0.110697120000001, 0.395693239999984 ] mass: 30.973762 reduced_to: 32 - symbol: Ti # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 34 - symbol: Ti # 35 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 36 - symbol: Ti # 37 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 38 - symbol: Ti # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 39 - symbol: Ti # 40 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 40 - symbol: Ba # 41 coordinates: [ 0.149169230000003, 0.149169230000003, 0.149169230000003 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.350830769999997, 0.649169230000003, 0.350830769999997 ] mass: 137.327000 reduced_to: 42 - symbol: Ba # 43 coordinates: [ 0.649169230000003, 0.350830769999997, 0.350830769999997 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.350830769999997, 0.350830769999997, 0.649169230000003 ] mass: 137.327000 reduced_to: 44 - symbol: Ba # 45 coordinates: [ 0.149169230000003, 0.850830769999997, 0.850830769999997 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.850830769999997, 0.850830769999997, 0.149169230000003 ] mass: 137.327000 reduced_to: 46 - symbol: Ba # 47 coordinates: [ 0.850830769999997, 0.149169230000003, 0.850830769999997 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.649169230000003, 0.649169230000003, 0.649169230000003 ] mass: 137.327000 reduced_to: 48 - symbol: Ba # 49 coordinates: [ 0.908720220000028, 0.863245570000014, 0.649181999999997 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.908720220000028, 0.136754429999986, 0.350818000000003 ] mass: 137.327000 reduced_to: 50 - symbol: Ba # 51 coordinates: [ 0.863245570000014, 0.649181999999997, 0.908720220000028 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.136754429999986, 0.649181999999997, 0.091279779999972 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.649181999999997, 0.908720220000028, 0.863245570000014 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.350818000000003, 0.091279779999972, 0.863245570000014 ] mass: 137.327000 reduced_to: 54 - symbol: Ba # 55 coordinates: [ 0.591279779999972, 0.850818000000003, 0.363245570000014 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.591279779999972, 0.149181999999997, 0.636754429999986 ] mass: 137.327000 reduced_to: 56 - symbol: Ba # 57 coordinates: [ 0.408720220000028, 0.850818000000003, 0.636754429999986 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.149181999999997, 0.636754429999986, 0.591279779999972 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 59 coordinates: [ 0.636754429999986, 0.408720220000028, 0.850818000000003 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 60 coordinates: [ 0.636754429999986, 0.591279779999972, 0.149181999999997 ] mass: 137.327000 reduced_to: 60 - symbol: Ba # 61 coordinates: [ 0.850818000000003, 0.363245570000014, 0.591279779999972 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.363245570000014, 0.591279779999972, 0.850818000000003 ] mass: 137.327000 reduced_to: 62 - symbol: Ba # 63 coordinates: [ 0.850818000000003, 0.636754429999986, 0.408720220000028 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 64 coordinates: [ 0.149181999999997, 0.363245570000014, 0.408720220000028 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 65 coordinates: [ 0.363245570000014, 0.408720220000028, 0.149181999999997 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.350818000000003, 0.908720220000028, 0.136754429999986 ] mass: 137.327000 reduced_to: 66 - symbol: Ba # 67 coordinates: [ 0.649181999999997, 0.091279779999972, 0.136754429999986 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 68 coordinates: [ 0.863245570000014, 0.350818000000003, 0.091279779999972 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.136754429999986, 0.350818000000003, 0.908720220000028 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.091279779999972, 0.136754429999986, 0.649181999999997 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.091279779999972, 0.863245570000014, 0.350818000000003 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 72 coordinates: [ 0.408720220000028, 0.149181999999997, 0.363245570000014 ] mass: 137.327000 reduced_to: 72nac: born_effective_charge: - # 1 (P) - [ -3.271904870000000, -0.639600100000000, -0.737579740000000 ] - [ -0.737579740000000, -3.271904870000000, -0.639600100000000 ] - [ -0.639600100000000, -0.737579740000000, -3.271904870000000 ] - # 2 (P) - [ -3.271904870000000, 0.737579740000000, -0.639600100000000 ] - [ 0.639600100000000, -3.271904870000000, 0.737579740000000 ] - [ -0.737579740000000, 0.639600100000000, -3.271904870000000 ] - # 3 (P) - [ -3.271904870000000, 0.737579740000000, 0.639600100000000 ] - [ 0.639600100000000, -3.271904870000000, -0.737579740000000 ] - [ 0.737579740000000, -0.639600100000000, -3.271904870000000 ] - # 4 (P) - [ -3.271904870000000, -0.737579740000000, 0.639600100000000 ] - [ -0.639600100000000, -3.271904870000000, 0.737579740000000 ] - [ 0.737579740000000, 0.639600100000000, -3.271904870000000 ] - # 5 (P) - [ -3.271904870000000, 0.639600100000000, 0.737579740000000 ] - [ 0.737579740000000, -3.271904870000000, -0.639600100000000 ] - [ 0.639600100000000, -0.737579740000000, -3.271904870000000 ] - # 6 (P) - [ -3.271904870000000, -0.639600100000000, 0.737579740000000 ] - [ -0.737579740000000, -3.271904870000000, 0.639600100000000 ] - [ 0.639600100000000, 0.737579740000000, -3.271904870000000 ] - # 7 (P) - [ -3.271904870000000, 0.639600100000000, -0.737579740000000 ] - [ 0.737579740000000, -3.271904870000000, 0.639600100000000 ] - [ -0.639600100000000, 0.737579740000000, -3.271904870000000 ] - # 8 (P) - [ -3.271904870000000, -0.737579740000000, -0.639600100000000 ] - [ -0.639600100000000, -3.271904870000000, -0.737579740000000 ] - [ -0.737579740000000, -0.639600100000000, -3.271904870000000 ] - # 9 (P) - [ -3.384173689999998, -0.873694620000000, 0.792653350000000 ] - [ -0.801656760000000, -3.350063700000001, 0.775370910000000 ] - [ 0.754648360000000, 0.897133390000000, -3.294235110000001 ] - # 10 (P) - [ -3.384173689999998, 0.873694620000000, -0.792653350000000 ] - [ 0.801656760000000, -3.350063700000001, 0.775370910000000 ] - [ -0.754648360000000, 0.897133390000000, -3.294235110000001 ] - # 11 (P) - [ -3.350063700000001, 0.775370910000000, -0.801656760000000 ] - [ 0.897133390000000, -3.294235110000000, 0.754648360000000 ] - [ -0.873694620000000, 0.792653350000000, -3.384173689999998 ] - # 12 (P) - [ -3.350063700000001, -0.775370910000000, -0.801656760000000 ] - [ -0.897133390000000, -3.294235110000000, -0.754648360000000 ] - [ -0.873694620000000, -0.792653350000000, -3.384173689999998 ] - # 13 (P) - [ -3.294235110000000, 0.754648360000000, 0.897133390000000 ] - [ 0.792653350000000, -3.384173689999998, -0.873694620000000 ] - [ 0.775370910000000, -0.801656760000000, -3.350063700000001 ] - # 14 (P) - [ -3.294235110000000, 0.754648360000000, -0.897133390000000 ] - [ 0.792653350000000, -3.384173689999998, 0.873694620000000 ] - [ -0.775370910000000, 0.801656760000000, -3.350063700000001 ] - # 15 (P) - [ -3.384173689999998, 0.792653350000000, 0.873694620000000 ] - [ 0.754648360000000, -3.294235110000000, -0.897133390000000 ] - [ 0.801656760000000, -0.775370910000000, -3.350063700000001 ] - # 16 (P) - [ -3.384173689999998, -0.792653350000000, -0.873694620000000 ] - [ -0.754648360000000, -3.294235110000000, -0.897133390000000 ] - [ -0.801656760000000, -0.775370910000000, -3.350063700000001 ] - # 17 (P) - [ -3.384173689999998, -0.792653350000000, 0.873694620000000 ] - [ -0.754648360000000, -3.294235110000000, 0.897133390000000 ] - [ 0.801656760000000, 0.775370910000000, -3.350063700000001 ] - # 18 (P) - [ -3.294235110000000, -0.897133390000000, -0.754648360000000 ] - [ -0.775370910000000, -3.350063700000001, -0.801656760000000 ] - [ -0.792653350000000, -0.873694620000000, -3.384173689999998 ] - # 19 (P) - [ -3.350063700000001, 0.801656760000000, 0.775370910000000 ] - [ 0.873694620000000, -3.384173689999998, -0.792653350000000 ] - [ 0.897133390000000, -0.754648360000000, -3.294235110000001 ] - # 20 (P) - [ -3.350063700000001, -0.801656760000000, -0.775370910000000 ] - [ -0.873694620000000, -3.384173689999998, -0.792653350000000 ] - [ -0.897133390000000, -0.754648360000000, -3.294235110000001 ] - # 21 (P) - [ -3.294235110000000, -0.897133390000000, 0.754648360000000 ] - [ -0.775370910000000, -3.350063700000001, 0.801656760000000 ] - [ 0.792653350000000, 0.873694620000000, -3.384173689999998 ] - # 22 (P) - [ -3.350063700000001, 0.801656760000000, -0.775370910000000 ] - [ 0.873694620000000, -3.384173689999998, 0.792653350000000 ] - [ -0.897133390000000, 0.754648360000000, -3.294235110000001 ] - # 23 (P) - [ -3.294235110000000, 0.897133390000000, -0.754648360000000 ] - [ 0.775370910000000, -3.350063700000001, 0.801656760000000 ] - [ -0.792653350000000, 0.873694620000000, -3.384173689999998 ] - # 24 (P) - [ -3.294235110000000, 0.897133390000000, 0.754648360000000 ] - [ 0.775370910000000, -3.350063700000001, -0.801656760000000 ] - [ 0.792653350000000, -0.873694620000000, -3.384173689999998 ] - # 25 (P) - [ -3.350063700000001, -0.801656760000000, 0.775370910000000 ] - [ -0.873694620000000, -3.384173689999998, 0.792653350000000 ] - [ 0.897133390000000, 0.754648360000000, -3.294235110000001 ] - # 26 (P) - [ -3.294235110000000, -0.754648360000000, 0.897133390000000 ] - [ -0.792653350000000, -3.384173689999998, 0.873694620000000 ] - [ 0.775370910000000, 0.801656760000000, -3.350063700000001 ] - # 27 (P) - [ -3.294235110000000, -0.754648360000000, -0.897133390000000 ] - [ -0.792653350000000, -3.384173689999998, -0.873694620000000 ] - [ -0.775370910000000, -0.801656760000000, -3.350063700000001 ] - # 28 (P) - [ -3.350063700000001, -0.775370910000000, 0.801656760000000 ] - [ -0.897133390000000, -3.294235110000000, 0.754648360000000 ] - [ 0.873694620000000, 0.792653350000000, -3.384173689999998 ] - # 29 (P) - [ -3.350063700000001, 0.775370910000000, 0.801656760000000 ] - [ 0.897133390000000, -3.294235110000000, -0.754648360000000 ] - [ 0.873694620000000, -0.792653350000000, -3.384173689999998 ] - # 30 (P) - [ -3.384173689999998, -0.873694620000000, -0.792653350000000 ] - [ -0.801656760000000, -3.350063700000001, -0.775370910000000 ] - [ -0.754648360000000, -0.897133390000000, -3.294235110000001 ] - # 31 (P) - [ -3.384173689999998, 0.873694620000000, 0.792653350000000 ] - [ 0.801656760000000, -3.350063700000001, -0.775370910000000 ] - [ 0.754648360000000, -0.897133390000000, -3.294235110000001 ] - # 32 (P) - [ -3.384173689999998, 0.792653350000000, -0.873694620000000 ] - [ 0.754648360000000, -3.294235110000000, 0.897133390000000 ] - [ -0.801656760000000, 0.775370910000000, -3.350063700000001 ] - # 33 (Ti) - [ 2.285872750000002, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.285872750000002, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.285872750000002 ] - # 34 (Ti) - [ 2.285872750000002, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.285872750000002, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.285872750000002 ] - # 35 (Ti) - [ 2.301041430000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.339360490000000, 0.023286360000000 ] - [ -0.000000000000000, -0.023286360000000, 2.339360489999999 ] - # 36 (Ti) - [ 2.339360490000000, 0.000000000000000, -0.023286360000000 ] - [ -0.000000000000000, 2.301041430000000, 0.000000000000000 ] - [ 0.023286360000000, 0.000000000000000, 2.339360489999999 ] - # 37 (Ti) - [ 2.339360490000000, 0.000000000000000, 0.023286360000000 ] - [ -0.000000000000000, 2.301041430000000, 0.000000000000000 ] - [ -0.023286360000000, 0.000000000000000, 2.339360489999999 ] - # 38 (Ti) - [ 2.339360490000000, -0.023286360000000, -0.000000000000000 ] - [ 0.023286360000000, 2.339360490000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.301041430000000 ] - # 39 (Ti) - [ 2.339360490000000, 0.023286360000000, -0.000000000000000 ] - [ -0.023286360000000, 2.339360490000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.301041430000000 ] - # 40 (Ti) - [ 2.301041430000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.339360490000000, -0.023286360000000 ] - [ -0.000000000000000, 0.023286360000000, 2.339360489999999 ] - # 41 (Ba) - [ 2.731794950000002, -0.028769160000000, 0.436805430000000 ] - [ 0.436805430000000, 2.731794950000002, -0.028769160000000 ] - [ -0.028769160000000, 0.436805430000000, 2.731794950000001 ] - # 42 (Ba) - [ 2.731794950000002, -0.436805430000000, -0.028769160000000 ] - [ 0.028769160000000, 2.731794950000002, -0.436805430000000 ] - [ 0.436805430000000, 0.028769160000000, 2.731794950000001 ] - # 43 (Ba) - [ 2.731794950000002, -0.436805430000000, 0.028769160000000 ] - [ 0.028769160000000, 2.731794950000002, 0.436805430000000 ] - [ -0.436805430000000, -0.028769160000000, 2.731794950000001 ] - # 44 (Ba) - [ 2.731794950000002, 0.436805430000000, 0.028769160000000 ] - [ -0.028769160000000, 2.731794950000002, -0.436805430000000 ] - [ -0.436805430000000, 0.028769160000000, 2.731794950000001 ] - # 45 (Ba) - [ 2.731794950000002, 0.028769160000000, -0.436805430000000 ] - [ -0.436805430000000, 2.731794950000002, -0.028769160000000 ] - [ 0.028769160000000, 0.436805430000000, 2.731794950000001 ] - # 46 (Ba) - [ 2.731794950000002, -0.028769160000000, -0.436805430000000 ] - [ 0.436805430000000, 2.731794950000002, 0.028769160000000 ] - [ 0.028769160000000, -0.436805430000000, 2.731794950000001 ] - # 47 (Ba) - [ 2.731794950000002, 0.028769160000000, 0.436805430000000 ] - [ -0.436805430000000, 2.731794950000002, 0.028769160000000 ] - [ -0.028769160000000, -0.436805430000000, 2.731794950000001 ] - # 48 (Ba) - [ 2.731794950000002, 0.436805430000000, -0.028769160000000 ] - [ -0.028769160000000, 2.731794950000002, 0.436805430000000 ] - [ 0.436805430000000, -0.028769160000000, 2.731794950000001 ] - # 49 (Ba) - [ 2.746236130000001, -0.424667210000000, 0.476416250000000 ] - [ -0.136697120000000, 2.687926740000002, -0.207361570000000 ] - [ 0.023491050000000, -0.415712210000000, 2.818010760000000 ] - # 50 (Ba) - [ 2.746236130000001, 0.424667210000000, -0.476416250000000 ] - [ 0.136697120000000, 2.687926740000002, -0.207361570000000 ] - [ -0.023491050000000, -0.415712210000000, 2.818010760000000 ] - # 51 (Ba) - [ 2.687926740000002, -0.207361570000000, -0.136697120000000 ] - [ -0.415712210000000, 2.818010760000001, 0.023491050000000 ] - [ -0.424667210000000, 0.476416250000000, 2.746236130000001 ] - # 52 (Ba) - [ 2.687926740000002, 0.207361570000000, -0.136697120000000 ] - [ 0.415712210000000, 2.818010760000001, -0.023491050000000 ] - [ -0.424667210000000, -0.476416250000000, 2.746236130000001 ] - # 53 (Ba) - [ 2.818010760000001, 0.023491050000000, -0.415712210000000 ] - [ 0.476416250000000, 2.746236130000001, -0.424667210000000 ] - [ -0.207361570000000, -0.136697120000000, 2.687926740000002 ] - # 54 (Ba) - [ 2.818010760000001, 0.023491050000000, 0.415712210000000 ] - [ 0.476416250000000, 2.746236130000001, 0.424667210000000 ] - [ 0.207361570000000, 0.136697120000000, 2.687926740000002 ] - # 55 (Ba) - [ 2.746236130000001, 0.476416250000000, 0.424667210000000 ] - [ 0.023491050000000, 2.818010760000001, 0.415712210000000 ] - [ 0.136697120000000, 0.207361570000000, 2.687926740000002 ] - # 56 (Ba) - [ 2.746236130000001, -0.476416250000000, -0.424667210000000 ] - [ -0.023491050000000, 2.818010760000001, 0.415712210000000 ] - [ -0.136697120000000, 0.207361570000000, 2.687926740000002 ] - # 57 (Ba) - [ 2.746236130000001, -0.476416250000000, 0.424667210000000 ] - [ -0.023491050000000, 2.818010760000001, -0.415712210000000 ] - [ 0.136697120000000, -0.207361570000000, 2.687926740000002 ] - # 58 (Ba) - [ 2.818010760000001, 0.415712210000000, -0.023491050000000 ] - [ 0.207361570000000, 2.687926740000002, -0.136697120000000 ] - [ -0.476416250000000, -0.424667210000000, 2.746236130000001 ] - # 59 (Ba) - [ 2.687926740000002, 0.136697120000000, -0.207361570000000 ] - [ 0.424667210000000, 2.746236130000001, -0.476416250000000 ] - [ -0.415712210000000, -0.023491050000000, 2.818010760000000 ] - # 60 (Ba) - [ 2.687926740000002, -0.136697120000000, 0.207361570000000 ] - [ -0.424667210000000, 2.746236130000001, -0.476416250000000 ] - [ 0.415712210000000, -0.023491050000000, 2.818010760000000 ] - # 61 (Ba) - [ 2.818010760000001, 0.415712210000000, 0.023491050000000 ] - [ 0.207361570000000, 2.687926740000002, 0.136697120000000 ] - [ 0.476416250000000, 0.424667210000000, 2.746236130000001 ] - # 62 (Ba) - [ 2.687926740000002, 0.136697120000000, 0.207361570000000 ] - [ 0.424667210000000, 2.746236130000001, 0.476416250000000 ] - [ 0.415712210000000, 0.023491050000000, 2.818010760000000 ] - # 63 (Ba) - [ 2.818010760000001, -0.415712210000000, -0.023491050000000 ] - [ -0.207361570000000, 2.687926740000002, 0.136697120000000 ] - [ -0.476416250000000, 0.424667210000000, 2.746236130000001 ] - # 64 (Ba) - [ 2.818010760000001, -0.415712210000000, 0.023491050000000 ] - [ -0.207361570000000, 2.687926740000002, -0.136697120000000 ] - [ 0.476416250000000, -0.424667210000000, 2.746236130000001 ] - # 65 (Ba) - [ 2.687926740000002, -0.136697120000000, -0.207361570000000 ] - [ -0.424667210000000, 2.746236130000001, 0.476416250000000 ] - [ -0.415712210000000, 0.023491050000000, 2.818010760000000 ] - # 66 (Ba) - [ 2.818010760000001, -0.023491050000000, -0.415712210000000 ] - [ -0.476416250000000, 2.746236130000001, 0.424667210000000 ] - [ -0.207361570000000, 0.136697120000000, 2.687926740000002 ] - # 67 (Ba) - [ 2.818010760000001, -0.023491050000000, 0.415712210000000 ] - [ -0.476416250000000, 2.746236130000001, -0.424667210000000 ] - [ 0.207361570000000, -0.136697120000000, 2.687926740000002 ] - # 68 (Ba) - [ 2.687926740000002, 0.207361570000000, 0.136697120000000 ] - [ 0.415712210000000, 2.818010760000001, 0.023491050000000 ] - [ 0.424667210000000, 0.476416250000000, 2.746236130000001 ] - # 69 (Ba) - [ 2.687926740000002, -0.207361570000000, 0.136697120000000 ] - [ -0.415712210000000, 2.818010760000001, -0.023491050000000 ] - [ 0.424667210000000, -0.476416250000000, 2.746236130000001 ] - # 70 (Ba) - [ 2.746236130000001, -0.424667210000000, -0.476416250000000 ] - [ -0.136697120000000, 2.687926740000002, 0.207361570000000 ] - [ -0.023491050000000, 0.415712210000000, 2.818010760000000 ] - # 71 (Ba) - [ 2.746236130000001, 0.424667210000000, 0.476416250000000 ] - [ 0.136697120000000, 2.687926740000002, 0.207361570000000 ] - [ 0.023491050000000, 0.415712210000000, 2.818010760000000 ] - # 72 (Ba) - [ 2.746236130000001, 0.476416250000000, -0.424667210000000 ] - [ 0.023491050000000, 2.818010760000001, -0.415712210000000 ] - [ -0.136697120000000, -0.207361570000000, 2.687926740000002 ] dielectric_constant: - [ 9.487285600000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.487285600000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.487285600000005 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0130637516478410, -0.0171574108892792, 0.0208557340906518 ] - [ 0.0016872398843014, -0.0136279742085370, 0.0266726740418780 ] - [ -0.0026477013563704, -0.0251117457755381, 0.0161984536802812 ] - [ 0.0106607360423335, 0.0066018276404122, -0.0272537076164323 ] - [ -0.0245582237141990, 0.0158649692476397, -0.0067228266952823 ] - [ -0.0047214138278140, -0.0295962742437569, -0.0013299632907939 ] - [ 0.0112647952122540, 0.0231957038743242, 0.0153317875866006 ] - [ -0.0019028974131844, -0.0299395560384006, -0.0000443357458933 ] - [ 0.0210828597303400, 0.0142314560944155, -0.0159053036130572 ] - [ 0.0127414509206798, -0.0079818263939804, 0.0259604675584294 ] - [ 0.0148692991685471, 0.0260141921920135, 0.0014716476593353 ] - [ 0.0111726686338526, -0.0071906394276322, 0.0268973266370453 ] - [ 0.0162551445203608, -0.0243382523263486, 0.0065893664582545 ] - [ 0.0098421643311528, 0.0279606366098415, -0.0046189394508886 ] - [ -0.0062030227213467, -0.0140280678528757, -0.0257824712049402 ] - [ -0.0198288489079674, -0.0188238643269460, 0.0123482339946135 ] - [ -0.0129011678548645, 0.0229111304773554, 0.0144443749684855 ] - [ -0.0043388445413718, -0.0195051782444958, -0.0223768284101267 ] - [ 0.0133427746245236, -0.0247917712422480, -0.0103604268247603 ] - [ -0.0049326305323101, 0.0088006850727102, -0.0282527361202893 ] - [ -0.0257837769896281, 0.0130458801422457, 0.0080623728184254 ] - [ 0.0194489695987040, 0.0165107079586159, 0.0157839825219741 ] - [ 0.0195795093275522, -0.0214656746392374, 0.0074744649825054 ] - [ -0.0080471490536450, -0.0038066017811934, -0.0286487901138571 ] - [ 0.0139466926113657, -0.0248309803551671, -0.0094293255222940 ] - [ 0.0167683912668792, 0.0150122677058827, 0.0198356465144890 ] - [ -0.0046808042852044, -0.0125088238920260, -0.0268629744459152 ] - [ 0.0092293352738125, -0.0047161854602348, 0.0281527434739179 ] - [ -0.0175055646060676, 0.0042932189155040, 0.0239817321969526 ] - [ -0.0095912221931666, 0.0039213723294725, 0.0281537083861959 ] - [ 0.0148563096047259, -0.0125422849300890, -0.0228469068729443 ] - [ 0.0137550069923292, 0.0018614887868326, -0.0265957636126033 ] - [ -0.0094846338520215, 0.0126405257663575, 0.0255001731179053 ] - [ 0.0067010038699053, -0.0267687292204246, 0.0117699483031618 ] - [ 0.0180560301837974, -0.0239488460007689, 0.0006576847521800 ] - [ -0.0247650048437127, -0.0131648429827755, -0.0106480723292882 ] - 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[ 0.0226930285378544, 0.0108180767362044, 0.0163705733408979 ] - [ -0.0023451443399211, -0.0111455771819144, 0.0277538539180944 ] - [ 0.0183076294228105, -0.0220370187283999, -0.0088994668649979 ] - [ -0.0069775660875389, 0.0062893348593028, -0.0284913642797530 ] - [ -0.0111160812572295, -0.0275990863043143, -0.0038370786608668 ] - [ -0.0082880290248754, 0.0023868831760405, 0.0287334537357895 ] - [ 0.0166511304857279, 0.0083529331476033, -0.0235152793174764 ] - [ 0.0131167789001212, 0.0200388805921057, -0.0180663603390574 ] - [ 0.0212812430316669, 0.0118919725244171, -0.0174839836566395 ] - [ 0.0150799406735896, 0.0247547332256444, -0.0077329536535658 ] - [ 0.0247336724469223, -0.0169011983951171, 0.0016108817763101 ] - [ -0.0203523082501792, 0.0216960562383092, -0.0038813261385528 ] - [ -0.0003658686188312, -0.0247091097767899, -0.0170095865379586 ] - [ 0.0012034540300182, 0.0247682517073032, -0.0168844723270023 ] - [ -0.0199276255821452, 0.0151055271741769, -0.0165744619052335 ] - [ -0.0020904289940183, 0.0087091500250995, 0.0286318146903279 ] - [ -0.0178704206257124, -0.0132879615272803, -0.0201016950805059 ] - [ 0.0233232840907138, -0.0188650271490031, 0.0003676545814149 ] - [ 0.0269385939928806, -0.0084000683872327, -0.0101858237161534 ] - [ -0.0257370788311059, -0.0055185953450440, 0.0143926327910880 ] - # 2 - [ -0.0083581447966770, 0.0148988159514485, 0.0246610360447943 ] - [ -0.0277883410010981, 0.0030699661689147, -0.0108804141524304 ] - [ -0.0222079934266250, 0.0099349704472935, -0.0175528171577780 ] - [ -0.0164830271746077, 0.0099623492559382, -0.0230013350148171 ] - [ 0.0279088791856633, -0.0098657675320485, -0.0048745352192417 ] - [ 0.0105838465836816, -0.0280341118562093, -0.0014390149153626 ] - [ -0.0041398192396580, 0.0297068156433495, -0.0006058060704573 ] - [ -0.0219254659432534, 0.0131523644052290, -0.0156936055042587 ] - [ 0.0299037070221254, 0.0015203000138789, 0.0018592993848995 ] - [ -0.0069160536474683, -0.0287450965715138, -0.0050879883097039 ] - [ -0.0045707086033926, -0.0292050394194413, -0.0051160820333291 ] - 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