# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9814d326-4255-4ef1-b31d-aa69b6b6ee32/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 LiH2SO4 / Pnma (62) / materials id 24446](https://mdr.nims.go.jp/datasets/009024ab-e485-45cb-a51d-fc0b497533d3) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.001845480000002, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Li # 44 coordinates: [ 0.778706654999997, 0.432556859999999, 0.662759150000003 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.221293345000003, 0.932556859999999, 0.337240849999997 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.721293345000003, 0.932556859999999, 0.337240849999997 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.471293345000003, 0.567443140000001, 0.162759150000003 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.971293345000003, 0.567443140000001, 0.162759150000003 ] mass: 6.941000 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.380401640000002, 0.973866609999981, 0.796421960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.880401640000002, 0.973866609999981, 0.796421960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.130401640000002, 0.526133390000019, 0.703578040000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.630401640000002, 0.526133390000019, 0.703578040000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.369598359999998, 0.026133390000019, 0.296421960000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.869598359999998, 0.026133390000019, 0.296421960000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.119598359999998, 0.473866609999981, 0.203578040000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.619598359999998, 0.473866609999981, 0.203578040000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.119598359999998, 0.026133390000019, 0.203578040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.619598359999998, 0.026133390000019, 0.203578040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.369598359999998, 0.473866609999981, 0.296421960000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.869598359999998, 0.473866609999981, 0.296421960000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.130401640000002, 0.973866609999981, 0.703578040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.630401640000002, 0.973866609999981, 0.703578040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.380401640000002, 0.526133390000019, 0.796421960000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.880401640000002, 0.526133390000019, 0.796421960000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.021891320000000, 0.250000000000000, 0.733110840000003 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.521891320000000, 0.250000000000000, 0.733110840000003 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.271891320000000, 0.250000000000000, 0.766889159999997 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.771891320000000, 0.250000000000000, 0.766889159999997 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.228108680000000, 0.750000000000000, 0.233110840000003 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.728108680000000, 0.750000000000000, 0.233110840000003 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.478108680000000, 0.750000000000000, 0.266889159999997 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.978108680000000, 0.750000000000000, 0.266889159999997 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.073953600000000, 0.870365310000005, 0.444456729999998 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.573953600000001, 0.870365310000005, 0.444456729999998 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.323953600000001, 0.629634689999995, 0.055543270000002 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.823953600000001, 0.629634689999995, 0.055543270000002 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.176046399999999, 0.129634689999995, 0.944456729999998 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.676046399999999, 0.129634689999995, 0.944456729999998 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.426046399999999, 0.370365310000005, 0.555543270000002 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.926046399999999, 0.370365310000005, 0.555543270000002 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.426046399999999, 0.129634689999995, 0.555543270000002 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.926046399999999, 0.129634689999995, 0.555543270000002 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.176046399999999, 0.370365310000005, 0.944456729999998 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.676046399999999, 0.370365310000005, 0.944456729999998 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.323953600000001, 0.870365310000005, 0.055543270000002 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.823953600000001, 0.870365310000005, 0.055543270000002 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.073953600000000, 0.629634689999995, 0.444456729999998 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.573953600000001, 0.629634689999995, 0.444456729999998 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.077258310000000, 0.250000000000000, 0.329957969999999 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.577258310000000, 0.250000000000000, 0.329957969999999 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.327258310000000, 0.250000000000000, 0.170042030000001 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.827258310000000, 0.250000000000000, 0.170042030000001 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.172741690000000, 0.750000000000000, 0.829957969999999 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.672741690000000, 0.750000000000000, 0.829957969999999 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.422741690000000, 0.750000000000000, 0.670042030000001 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.922741690000000, 0.750000000000000, 0.670042030000001 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.310174534999999, 0.869912650000000, 0.507648090000002 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.810174534999999, 0.869912650000000, 0.507648090000002 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.060174535000000, 0.630087350000000, 0.992351909999998 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.560174534999999, 0.630087350000000, 0.992351909999998 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.439825465000001, 0.130087350000000, 0.007648090000002 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.939825465000001, 0.130087350000000, 0.007648090000002 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.189825465000000, 0.369912650000000, 0.492351909999998 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.689825465000001, 0.369912650000000, 0.492351909999998 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.189825465000000, 0.130087350000000, 0.492351909999998 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.689825465000001, 0.130087350000000, 0.492351909999998 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.439825465000001, 0.369912650000000, 0.007648090000002 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.939825465000001, 0.369912650000000, 0.007648090000002 ] mass: 15.999400 reduced_to: 107 - symbol: O # 109 coordinates: [ 0.060174535000000, 0.869912650000000, 0.992351909999998 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.560174534999999, 0.869912650000000, 0.992351909999998 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.310174534999999, 0.630087350000000, 0.507648090000002 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.810174534999999, 0.630087350000000, 0.507648090000002 ] mass: 15.999400 reduced_to: 111 - symbol: S # 113 coordinates: [ 0.483032660000004, 0.250000000000000, 0.593055640000004 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.983032660000004, 0.250000000000000, 0.593055640000004 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.233032660000004, 0.250000000000000, 0.906944359999996 ] mass: 32.065000 reduced_to: 115 - symbol: S # 116 coordinates: [ 0.733032660000004, 0.250000000000000, 0.906944359999996 ] mass: 32.065000 reduced_to: 115 - symbol: S # 117 coordinates: [ 0.266967339999996, 0.750000000000000, 0.093055640000004 ] mass: 32.065000 reduced_to: 117 - symbol: S # 118 coordinates: [ 0.766967339999996, 0.750000000000000, 0.093055640000004 ] mass: 32.065000 reduced_to: 117 - symbol: S # 119 coordinates: [ 0.016967339999996, 0.750000000000000, 0.406944359999996 ] mass: 32.065000 reduced_to: 119 - symbol: S # 120 coordinates: [ 0.516967339999996, 0.750000000000000, 0.406944359999996 ] mass: 32.065000 reduced_to: 119 - symbol: S # 121 coordinates: [ 0.129721240000001, 0.250000000000000, 0.464315790000001 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.629721240000001, 0.250000000000000, 0.464315790000001 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.379721240000001, 0.250000000000000, 0.035684209999999 ] mass: 32.065000 reduced_to: 123 - symbol: S # 124 coordinates: [ 0.879721240000001, 0.250000000000000, 0.035684209999999 ] mass: 32.065000 reduced_to: 123 - symbol: S # 125 coordinates: [ 0.120278759999999, 0.750000000000000, 0.964315790000001 ] mass: 32.065000 reduced_to: 125 - symbol: S # 126 coordinates: [ 0.620278759999999, 0.750000000000000, 0.964315790000001 ] mass: 32.065000 reduced_to: 125 - symbol: S # 127 coordinates: [ 0.370278759999999, 0.750000000000000, 0.535684209999999 ] mass: 32.065000 reduced_to: 127 - symbol: S # 128 coordinates: [ 0.870278759999999, 0.750000000000000, 0.535684209999999 ] mass: 32.065000 reduced_to: 127nac: born_effective_charge: - # 1 (H) - [ 0.397980551250000, 0.088453020000000, 0.052494860000000 ] - [ 0.124079300000000, 0.808860271250000, 0.389926400000000 ] - [ 0.104761230000000, 0.626353510000000, 0.723717741250000 ] - # 2 (H) - [ 0.397980551250000, -0.088453020000000, -0.052494860000000 ] - [ -0.124079300000000, 0.808860271250000, 0.389926400000000 ] - [ -0.104761230000000, 0.626353510000000, 0.723717741250000 ] - # 3 (H) - [ 0.397980551250000, 0.088453020000000, -0.052494860000000 ] - [ 0.124079300000000, 0.808860271250000, -0.389926400000000 ] - [ -0.104761230000000, -0.626353510000000, 0.723717741250000 ] - # 4 (H) - [ 0.397980551250000, -0.088453020000000, 0.052494860000000 ] - [ -0.124079300000000, 0.808860271250000, -0.389926400000000 ] - [ 0.104761230000000, -0.626353510000000, 0.723717741250000 ] - # 5 (H) - [ 0.397980551250000, 0.088453020000000, 0.052494860000000 ] - [ 0.124079300000000, 0.808860271250000, 0.389926400000000 ] - [ 0.104761230000000, 0.626353510000000, 0.723717741250000 ] - # 6 (H) - [ 0.397980551250000, -0.088453020000000, -0.052494860000000 ] - [ -0.124079300000000, 0.808860271250000, 0.389926400000000 ] - [ -0.104761230000000, 0.626353510000000, 0.723717741250000 ] - # 7 (H) - [ 0.397980551250000, 0.088453020000000, -0.052494860000000 ] - [ 0.124079300000000, 0.808860271250000, -0.389926400000000 ] - [ -0.104761230000000, -0.626353510000000, 0.723717741250000 ] - # 8 (H) - [ 0.397980551250000, -0.088453020000000, 0.052494860000000 ] - [ -0.124079300000000, 0.808860271250000, -0.389926400000000 ] - [ 0.104761230000000, -0.626353510000000, 0.723717741250000 ] - # 9 (H) - [ 0.451522681250000, -0.065506500000000, 0.214022850000000 ] - [ -0.058415110000000, 0.513590831250000, -0.201902560000000 ] - [ 0.105003270000000, -0.130529570000000, 0.751170101250000 ] - # 10 (H) - [ 0.451522681250000, 0.065506500000000, -0.214022850000000 ] - [ 0.058415110000000, 0.513590831250000, -0.201902560000000 ] - [ -0.105003270000000, -0.130529570000000, 0.751170101250000 ] - # 11 (H) - [ 0.451522681250000, -0.065506500000000, -0.214022850000000 ] - [ -0.058415110000000, 0.513590831250000, 0.201902560000000 ] - [ -0.105003270000000, 0.130529570000000, 0.751170101250000 ] - # 12 (H) - [ 0.451522681250000, 0.065506500000000, 0.214022850000000 ] - [ 0.058415110000000, 0.513590831250000, 0.201902560000000 ] - [ 0.105003270000000, 0.130529570000000, 0.751170101250000 ] - # 13 (H) - [ 0.451522681250000, -0.065506500000000, 0.214022850000000 ] - [ -0.058415110000000, 0.513590831250000, -0.201902560000000 ] - [ 0.105003270000000, -0.130529570000000, 0.751170101250000 ] - # 14 (H) - [ 0.451522681250000, 0.065506500000000, -0.214022850000000 ] - [ 0.058415110000000, 0.513590831250000, -0.201902560000000 ] - [ -0.105003270000000, -0.130529570000000, 0.751170101250000 ] - # 15 (H) - [ 0.451522681250000, -0.065506500000000, -0.214022850000000 ] - [ -0.058415110000000, 0.513590831250000, 0.201902560000000 ] - [ -0.105003270000000, 0.130529570000000, 0.751170101250000 ] - # 16 (H) - [ 0.451522681250000, 0.065506500000000, 0.214022850000000 ] - [ 0.058415110000000, 0.513590831250000, 0.201902560000000 ] - [ 0.105003270000000, 0.130529570000000, 0.751170101250000 ] - # 17 (Li) - [ 1.241709541250000, -0.044215670000000, -0.036667580000000 ] - [ 0.029465920000000, 1.219505761250000, 0.104603670000000 ] - [ 0.023066810000000, -0.133479240000000, 1.132694281250000 ] - # 18 (Li) - [ 1.241709541250000, 0.044215670000000, 0.036667580000000 ] - [ -0.029465920000000, 1.219505761250000, 0.104603670000000 ] - [ -0.023066810000000, -0.133479240000000, 1.132694281250000 ] - # 19 (Li) - [ 1.241709541250000, -0.044215670000000, 0.036667580000000 ] - [ 0.029465920000000, 1.219505761250000, -0.104603670000000 ] - [ -0.023066810000000, 0.133479240000000, 1.132694281250000 ] - # 20 (Li) - [ 1.241709541250000, 0.044215670000000, -0.036667580000000 ] - [ -0.029465920000000, 1.219505761250000, -0.104603670000000 ] - [ 0.023066810000000, 0.133479240000000, 1.132694281250000 ] - # 21 (Li) - [ 1.241709541250000, -0.044215670000000, -0.036667580000000 ] - [ 0.029465920000000, 1.219505761250000, 0.104603670000000 ] - [ 0.023066810000000, -0.133479240000000, 1.132694281250000 ] - # 22 (Li) - [ 1.241709541250000, 0.044215670000000, 0.036667580000000 ] - [ -0.029465920000000, 1.219505761250000, 0.104603670000000 ] - [ -0.023066810000000, -0.133479240000000, 1.132694281250000 ] - # 23 (Li) - [ 1.241709541250000, -0.044215670000000, 0.036667580000000 ] - [ 0.029465920000000, 1.219505761250000, -0.104603670000000 ] - [ -0.023066810000000, 0.133479240000000, 1.132694281250000 ] - # 24 (Li) - [ 1.241709541250000, 0.044215670000000, -0.036667580000000 ] - [ -0.029465920000000, 1.219505761250000, -0.104603670000000 ] - [ 0.023066810000000, 0.133479240000000, 1.132694281250000 ] - # 25 (O) - [ -0.991960418750000, 0.051380750000000, 0.116799980000000 ] - [ 0.045257790000000, -1.096972878750000, -0.103140140000000 ] - [ 0.089300080000000, -0.307339430000000, -1.178486648750000 ] - # 26 (O) - [ -0.991960418750000, -0.051380750000000, -0.116799980000000 ] - [ -0.045257790000000, -1.096972878750000, -0.103140140000000 ] - [ -0.089300080000000, -0.307339430000000, -1.178486648750000 ] - # 27 (O) - [ -0.991960418750000, 0.051380750000000, -0.116799980000000 ] - [ 0.045257790000000, -1.096972878750000, 0.103140140000000 ] - [ -0.089300080000000, 0.307339430000000, -1.178486648750000 ] - # 28 (O) - [ -0.991960418750000, -0.051380750000000, 0.116799980000000 ] - [ -0.045257790000000, -1.096972878750000, 0.103140140000000 ] - [ 0.089300080000000, 0.307339430000000, -1.178486648750000 ] - # 29 (O) - [ -0.991960418750000, 0.051380750000000, 0.116799980000000 ] - [ 0.045257790000000, -1.096972878750000, -0.103140140000000 ] - [ 0.089300080000000, -0.307339430000000, -1.178486648750000 ] - # 30 (O) - [ -0.991960418750000, -0.051380750000000, -0.116799980000000 ] - [ -0.045257790000000, -1.096972878750000, -0.103140140000000 ] - [ -0.089300080000000, -0.307339430000000, -1.178486648750000 ] - # 31 (O) - [ -0.991960418750000, 0.051380750000000, -0.116799980000000 ] - [ 0.045257790000000, -1.096972878750000, 0.103140140000000 ] - [ -0.089300080000000, 0.307339430000000, -1.178486648750000 ] - # 32 (O) - [ -0.991960418750000, -0.051380750000000, 0.116799980000000 ] - [ -0.045257790000000, -1.096972878750000, 0.103140140000000 ] - [ 0.089300080000000, 0.307339430000000, -1.178486648750000 ] - # 33 (O) - [ -0.990295258750000, 0.000000000000000, -0.057664800000000 ] - [ 0.000000000000000, -0.914347938750000, 0.000000000000000 ] - [ -0.242379920000000, 0.000000000000000, -2.200021538750000 ] - # 34 (O) - [ -0.990295258750000, 0.000000000000000, 0.057664800000000 ] - [ 0.000000000000000, -0.914347938750000, 0.000000000000000 ] - [ 0.242379920000000, 0.000000000000000, -2.200021538750000 ] - # 35 (O) - [ -0.990295258750000, 0.000000000000000, 0.057664800000000 ] - [ 0.000000000000000, -0.914347938750000, 0.000000000000000 ] - [ 0.242379920000000, 0.000000000000000, -2.200021538750000 ] - # 36 (O) - [ -0.990295258750000, 0.000000000000000, -0.057664800000000 ] - [ 0.000000000000000, -0.914347938750000, 0.000000000000000 ] - [ -0.242379920000000, 0.000000000000000, -2.200021538750000 ] - # 37 (O) - [ -1.456766798750000, -0.740771710000000, -0.086252670000000 ] - [ -0.519669220000000, -1.545982728750000, -0.206487380000000 ] - [ 0.109376080000000, -0.165302400000000, -1.050763198750000 ] - # 38 (O) - [ -1.456766798750000, 0.740771710000000, 0.086252670000000 ] - [ 0.519669220000000, -1.545982728750000, -0.206487380000000 ] - [ -0.109376080000000, -0.165302400000000, -1.050763198750000 ] - # 39 (O) - [ -1.456766798750000, -0.740771710000000, 0.086252670000000 ] - [ -0.519669220000000, -1.545982728750000, 0.206487380000000 ] - [ -0.109376080000000, 0.165302400000000, -1.050763198750000 ] - # 40 (O) - [ -1.456766798750000, 0.740771710000000, -0.086252670000000 ] - [ 0.519669220000000, -1.545982728750000, 0.206487380000000 ] - [ 0.109376080000000, 0.165302400000000, -1.050763198750000 ] - # 41 (O) - [ -1.456766798750000, -0.740771710000000, -0.086252670000000 ] - [ -0.519669220000000, -1.545982728750000, -0.206487380000000 ] - [ 0.109376080000000, -0.165302400000000, -1.050763198750000 ] - # 42 (O) - [ -1.456766798750000, 0.740771710000000, 0.086252670000000 ] - [ 0.519669220000000, -1.545982728750000, -0.206487380000000 ] - [ -0.109376080000000, -0.165302400000000, -1.050763198750000 ] - # 43 (O) - [ -1.456766798750000, -0.740771710000000, 0.086252670000000 ] - [ -0.519669220000000, -1.545982728750000, 0.206487380000000 ] - [ -0.109376080000000, 0.165302400000000, -1.050763198750000 ] - # 44 (O) - [ -1.456766798750000, 0.740771710000000, -0.086252670000000 ] - [ 0.519669220000000, -1.545982728750000, 0.206487380000000 ] - [ 0.109376080000000, 0.165302400000000, -1.050763198750000 ] - # 45 (O) - [ -0.863121688750000, 0.000000000000000, 0.023392540000000 ] - [ 0.000000000000000, -1.177450368750000, 0.000000000000000 ] - [ -0.265111780000000, 0.000000000000000, -2.328062088750000 ] - # 46 (O) - [ -0.863121688750000, 0.000000000000000, -0.023392540000000 ] - [ 0.000000000000000, -1.177450368750000, 0.000000000000000 ] - [ 0.265111780000000, 0.000000000000000, -2.328062088750000 ] - # 47 (O) - [ -0.863121688750000, 0.000000000000000, -0.023392540000000 ] - [ 0.000000000000000, -1.177450368750000, 0.000000000000000 ] - [ 0.265111780000000, 0.000000000000000, -2.328062088750000 ] - # 48 (O) - [ -0.863121688750000, 0.000000000000000, 0.023392540000000 ] - [ 0.000000000000000, -1.177450368750000, 0.000000000000000 ] - [ -0.265111780000000, 0.000000000000000, -2.328062088750000 ] - # 49 (O) - [ -1.375204338750000, 0.684094490000000, -0.079991410000000 ] - [ 0.490560140000000, -1.536236448750000, 0.138609730000000 ] - [ -0.022959660000000, 0.026935600000000, -0.995252058750000 ] - # 50 (O) - [ -1.375204338750000, -0.684094490000000, 0.079991410000000 ] - [ -0.490560140000000, -1.536236448750000, 0.138609730000000 ] - [ 0.022959660000000, 0.026935600000000, -0.995252058750000 ] - # 51 (O) - [ -1.375204338750000, 0.684094490000000, 0.079991410000000 ] - [ 0.490560140000000, -1.536236448750000, -0.138609730000000 ] - [ 0.022959660000000, -0.026935600000000, -0.995252058750000 ] - # 52 (O) - [ -1.375204338750000, -0.684094490000000, -0.079991410000000 ] - [ -0.490560140000000, -1.536236448750000, -0.138609730000000 ] - [ -0.022959660000000, -0.026935600000000, -0.995252058750000 ] - # 53 (O) - [ -1.375204338750000, 0.684094490000000, -0.079991410000000 ] - [ 0.490560140000000, -1.536236448750000, 0.138609730000000 ] - [ -0.022959660000000, 0.026935600000000, -0.995252058750000 ] - # 54 (O) - [ -1.375204338750000, -0.684094490000000, 0.079991410000000 ] - [ -0.490560140000000, -1.536236448750000, 0.138609730000000 ] - [ 0.022959660000000, 0.026935600000000, -0.995252058750000 ] - # 55 (O) - [ -1.375204338750000, 0.684094490000000, 0.079991410000000 ] - [ 0.490560140000000, -1.536236448750000, -0.138609730000000 ] - [ 0.022959660000000, -0.026935600000000, -0.995252058750000 ] - # 56 (O) - [ -1.375204338750000, -0.684094490000000, -0.079991410000000 ] - [ -0.490560140000000, -1.536236448750000, -0.138609730000000 ] - [ -0.022959660000000, -0.026935600000000, -0.995252058750000 ] - # 57 (S) - [ 2.690889651250000, 0.000000000000000, 0.019654770000000 ] - [ 0.000000000000000, 2.757193651250000, 0.000000000000000 ] - [ -0.082396150000000, 0.000000000000000, 2.852261661250000 ] - # 58 (S) - [ 2.690889651250000, 0.000000000000000, -0.019654770000000 ] - [ 0.000000000000000, 2.757193651250000, 0.000000000000000 ] - [ 0.082396150000000, 0.000000000000000, 2.852261661250000 ] - # 59 (S) - [ 2.690889651250000, 0.000000000000000, -0.019654770000000 ] - [ 0.000000000000000, 2.757193651250000, 0.000000000000000 ] - [ 0.082396150000000, 0.000000000000000, 2.852261661250000 ] - # 60 (S) - [ 2.690889651250000, 0.000000000000000, 0.019654770000000 ] - [ 0.000000000000000, 2.757193651250000, 0.000000000000000 ] - [ -0.082396150000000, 0.000000000000000, 2.852261661250000 ] - # 61 (S) - [ 2.627964861250000, 0.000000000000000, 0.015042180000000 ] - [ 0.000000000000000, 2.609075041250000, 0.000000000000000 ] - [ 0.303566280000000, 0.000000000000000, 2.909661531250001 ] - # 62 (S) - [ 2.627964861250000, 0.000000000000000, -0.015042180000000 ] - [ 0.000000000000000, 2.609075041250000, 0.000000000000000 ] - [ -0.303566280000000, 0.000000000000000, 2.909661531250001 ] - # 63 (S) - [ 2.627964861250000, 0.000000000000000, -0.015042180000000 ] - [ 0.000000000000000, 2.609075041250000, 0.000000000000000 ] - [ -0.303566280000000, 0.000000000000000, 2.909661531250001 ] - # 64 (S) - [ 2.627964861250000, 0.000000000000000, 0.015042180000000 ] - [ 0.000000000000000, 2.609075041250000, 0.000000000000000 ] - [ 0.303566280000000, 0.000000000000000, 2.909661531250001 ] dielectric_constant: - [ 2.612534770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.570811390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.681466239999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0007902083889119, -0.0265856799203114, -0.0138772185209013 ] - [ 0.0092420402974621, -0.0100430756207319, 0.0267155633145990 ] - [ -0.0229445220797355, -0.0063267510100401, 0.0182625608332864 ] - [ -0.0213273475445391, 0.0088145665584473, 0.0191689244116916 ] - [ -0.0091765433801916, 0.0116388862287164, -0.0260830860702191 ] - [ 0.0085411870468274, 0.0194691856349274, 0.0211659853194659 ] - [ -0.0179993290784970, 0.0099345394831453, -0.0218478620917883 ] - [ -0.0245117489089311, 0.0160987233761585, -0.0063249720223446 ] - [ -0.0248711465101554, 0.0167534178715374, 0.0008654830397157 ] - [ 0.0191581579135033, -0.0143279247607295, 0.0181018108876473 ] - [ -0.0086423940802716, 0.0094122165526497, 0.0271425718038530 ] - [ 0.0249132792619931, -0.0153320185762016, -0.0066526478031647 ] - [ 0.0034532185216586, 0.0011542003146013, 0.0297782320407953 ] - [ -0.0083275033276270, 0.0262641500219862, 0.0118679025927484 ] - [ -0.0092238166333040, -0.0258304291611915, 0.0121536058873015 ] - [ -0.0153827037326765, -0.0087732995211437, -0.0242157312791705 ] - [ 0.0195308877827498, 0.0118724045307337, -0.0194316863158154 ] - [ 0.0252084800253392, 0.0071447093005234, -0.0146111486140922 ] - [ 0.0065530449333034, 0.0287856834248570, -0.0053331071493100 ] - [ -0.0200358644220565, 0.0216006065958556, 0.0056549033194255 ] - [ -0.0210462163233642, -0.0076235231391051, 0.0199734492118333 ] - [ -0.0267414440328561, -0.0094377549456403, 0.0097889709685781 ] - [ 0.0139761853400025, -0.0073593472445878, 0.0255050240438129 ] - [ -0.0184694621749515, 0.0230047251235596, -0.0054462454000441 ] - [ -0.0252561760636258, 0.0149833556780407, -0.0061338913642532 ] - [ 0.0149189185334662, -0.0250684600986209, -0.0069998698613368 ] - [ -0.0145152083615433, -0.0132465262045711, -0.0226680010087479 ] - [ 0.0045911882545843, -0.0295051705465160, -0.0028923868053862 ] - [ -0.0073953824135748, 0.0204588315425930, -0.0206577958860279 ] - [ -0.0032551956425238, -0.0289315996075641, 0.0072364525477950 ] - [ -0.0155693641026184, 0.0213343032255812, -0.0142282257263179 ] - [ 0.0268449247195147, 0.0068444264213000, -0.0115110313945797 ] - [ 0.0288441038067979, -0.0041773648498044, -0.0071110687308086 ] - [ -0.0000553321820979, -0.0246000552404828, -0.0171707373317169 ] - [ -0.0128333624622059, -0.0084375769301880, -0.0257703725906476 ] - [ 0.0109644554041745, 0.0276948116464711, 0.0035746504103696 ] - [ -0.0140467103975489, 0.0184584879300322, 0.0190256182644414 ] - [ 0.0130057546726621, 0.0140569784590949, -0.0230922433296350 ] - [ 0.0274813994881137, -0.0070384814958373, 0.0097587120260545 ] - [ -0.0095158834183975, -0.0282994746601930, -0.0029304772178877 ] - [ -0.0246685785063926, -0.0159181138890741, 0.0061704849637943 ] - [ 0.0247455290793828, 0.0144434024930522, 0.0088908332008375 ] - [ 0.0274236789902088, -0.0001897870210848, -0.0121616533221683 ] - [ 0.0249994745602272, -0.0072504947221578, 0.0149149789807600 ] - [ 0.0185676680777903, -0.0182277720582290, 0.0149328506302800 ] - [ -0.0169137852800829, -0.0207826479542778, 0.0134909381255643 ] - [ 0.0277950016611759, -0.0109686756297116, 0.0026694639134852 ] - [ 0.0202724730525420, -0.0157758374236214, 0.0154967670795370 ] - [ -0.0259214877877784, 0.0096163528335961, -0.0116448370125066 ] - [ -0.0152820587694178, -0.0252512466915239, 0.0053696573719247 ] - [ 0.0004180501922835, 0.0254749605479286, -0.0158382959663663 ] - [ 0.0139136094269024, -0.0265252437730606, -0.0016801534142214 ] - [ -0.0200010728908185, 0.0164891812045516, -0.0151017875239864 ] - [ -0.0279066063939178, 0.0109798288595912, 0.0008152777373600 ] - [ 0.0063141469313178, 0.0180693416782594, 0.0231004424166302 ] - [ -0.0210013396559441, -0.0196465625517456, 0.0085414467484153 ] - [ -0.0225697729638338, -0.0144990167806184, -0.0134307058919604 ] - [ -0.0238430639971705, 0.0103209276494994, 0.0149995583828535 ] - [ 0.0205458220265828, -0.0216883448890284, 0.0027358532903903 ] - [ 0.0268371147145204, 0.0110624105974664, 0.0075757735956623 ] - [ 0.0118239858968143, -0.0221577461390785, 0.0164081578352991 ] - [ -0.0059314538789193, 0.0169209811007813, 0.0240519906342335 ] - [ -0.0292417337531870, 0.0007066208813625, -0.0066649601677538 ] - [ 0.0072768321542038, -0.0057947406554137, -0.0285213725920763 ] - [ -0.0217985723557607, 0.0154259467251371, -0.0136697626491428 ] - [ -0.0222802860316937, -0.0199651980373178, -0.0022315289997213 ] - [ -0.0247748770216638, -0.0048386460097754, 0.0162108905786671 ] - [ -0.0179253172196445, 0.0116326947951562, 0.0210561965791038 ] - [ 0.0219985754973561, -0.0181500493441791, -0.0093079742635541 ] - [ -0.0236765849800141, 0.0099279102576781, 0.0155195335496806 ] - [ -0.0156828551707017, 0.0129306681521326, -0.0220645841754205 ] - [ 0.0014168214530168, 0.0204135083421735, 0.0219381242164020 ] - [ -0.0270429018749455, 0.0112700344624417, 0.0064550585897765 ] - [ 0.0052273031106492, 0.0188647210630605, 0.0227331828260435 ] - [ 0.0120500264748398, -0.0168338078892137, -0.0217122033406263 ] - [ -0.0246053536311603, 0.0165485921021629, 0.0045519964984366 ] - [ 0.0037884358604592, 0.0204088025891260, -0.0216593751204708 ] - [ -0.0044286984952302, -0.0205534732087672, 0.0213995646847041 ] - [ 0.0080995563986671, 0.0264927654524159, 0.0115121920079579 ] - [ -0.0192024773914180, 0.0053276089668957, -0.0224250182770925 ] - [ 0.0116289025500878, -0.0064315318462540, -0.0268961711697257 ] - [ -0.0269305884876559, 0.0128786097661915, 0.0029807405453498 ] - [ 0.0165572057215509, -0.0250069912591355, -0.0007136713948038 ] - [ 0.0091559351798824, 0.0278529782205302, 0.0063545617652567 ] - [ -0.0066371378755748, 0.0288467897304506, -0.0048796642371969 ] - [ 0.0149119085839743, -0.0073215408127150, 0.0249805929175218 ] - [ -0.0149423473683571, -0.0239962455466252, 0.0100452204948135 ] - [ 0.0271976169960744, -0.0124791576573142, -0.0021354750990687 ] - [ 0.0238773163652523, -0.0141383021091849, -0.0114009726191704 ] - [ -0.0121814916670375, -0.0170319087538670, -0.0214831409473998 ] - [ -0.0196297290478349, -0.0174874832340505, -0.0144520471784239 ] - [ 0.0157746419823732, -0.0097350833179245, -0.0235878956908203 ] - [ 0.0055541379086903, 0.0267362222510703, 0.0124228004826860 ] - [ 0.0144900259119010, 0.0144287462733849, -0.0219510917735479 ] - [ 0.0141075988985616, 0.0125837110065640, 0.0232943312979914 ] - [ 0.0002601739506143, -0.0013501664747707, 0.0299684727673238 ] - [ -0.0035128052381168, -0.0067940716312915, 0.0290086330258414 ] - [ -0.0008307946975549, 0.0250741599384525, 0.0164498110491099 ] - [ 0.0212765204107237, -0.0055724670620942, -0.0204023844207959 ] - [ -0.0260536658068894, -0.0001752667897090, 0.0148719796790928 ] - [ -0.0071364307257288, -0.0229408338422062, -0.0179663435100513 ] - [ 0.0164538279566274, 0.0248322983694595, -0.0035536605442619 ] - [ 0.0174524246359357, -0.0173789396252426, -0.0171284947333137 ] - [ -0.0250903311997466, -0.0142198617115591, 0.0082626153965412 ] - [ -0.0253063512711489, -0.0121318146858853, -0.0106022477696269 ] - [ -0.0208280660021735, 0.0215894240856500, 0.0002973789822127 ] - [ 0.0293801860225394, -0.0047693480482066, -0.0037493984152196 ] - [ 0.0291764824350385, 0.0022696042759820, 0.0066016489719109 ] - [ 0.0203994767064337, 0.0110549550941467, -0.0190170796383165 ] - [ -0.0238534623260828, -0.0033634920078913, -0.0178801358096353 ] - [ -0.0141758610355837, -0.0253903795125305, 0.0073738451373414 ] - [ -0.0056427525799685, -0.0260072663821359, 0.0138485175614533 ] - [ -0.0036849380047113, 0.0287676605353960, 0.0076709151489018 ] - [ 0.0134372992628080, 0.0123284705981252, -0.0238211628858228 ] - [ -0.0049637785256586, -0.0156176294110903, 0.0251286799161050 ] - [ 0.0019323713983715, 0.0293096413932773, -0.0061000706697745 ] - [ 0.0006185632651330, 0.0140802536599434, 0.0264832746532350 ] - [ 0.0016499277215140, -0.0293950429492885, -0.0057627414069403 ] - [ 0.0007812890413615, -0.0293383414030031, -0.0062170178666849 ] - 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