# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f4202de2-8762-42e2-b32c-da63d60feb24/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 KMg4(PO4)3 / Pnnm (58) / materials id 557844](https://mdr.nims.go.jp/datasets/45c4d907-c225-431f-9737-3fb63086f816) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"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: - [ 9.582389060000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 77 coordinates: [ 0.362992380000004, 0.453989370000012, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.592355210000000, 0.121686630000027, 0.796618739999996 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.632397570000002, 0.979268200000013, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.884662240000001, 0.320186900000009, 0.500000000000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 9.582389060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.414177280000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.178818629999999 ] # c points: - symbol: K # 1 coordinates: [ 0.198525939999998, 0.964610450000013, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.301474060000002, 0.464610450000013, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.801474060000002, 0.035389549999987, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.698525939999998, 0.535389549999987, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.250213289999999, 0.202413449999986, 0.246792619999998 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.518008640000002, 0.642305919999957, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.249786710000001, 0.702413449999986, 0.253207380000002 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.750213289999999, 0.297586550000014, 0.253207380000002 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.750213289999999, 0.297586550000014, 0.746792619999998 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.037662360000000, 0.408363869999989, 0.000000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.537662360000000, 0.091636130000011, 0.500000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.481991359999998, 0.357694080000043, 0.000000000000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.749786710000001, 0.797586550000014, 0.246792619999998 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.250213289999999, 0.202413449999986, 0.753207380000002 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.462337640000000, 0.908363869999989, 0.500000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.962337640000000, 0.591636130000011, 0.000000000000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.749786710000001, 0.797586550000014, 0.753207380000002 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.981991359999998, 0.142305919999957, 0.500000000000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 19 coordinates: [ 0.249786710000001, 0.702413449999986, 0.746792619999998 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.018008640000002, 0.857694080000043, 0.500000000000000 ] mass: 24.305000 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.456873860000003, 0.277832029999988, 0.500000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.708316520000003, 0.463476209999987, 0.000000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.046014080000000, 0.333598829999988, 0.500000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.543126139999997, 0.722167970000012, 0.500000000000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.043126139999997, 0.777832029999988, 0.000000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.791683479999997, 0.963476209999987, 0.500000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.956873860000003, 0.222167970000012, 0.000000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.208316520000003, 0.036523790000013, 0.500000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.546014080000000, 0.166401170000012, 0.000000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.453985920000000, 0.833598829999988, 0.000000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.953985920000000, 0.666401170000012, 0.500000000000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.291683479999997, 0.536523790000013, 0.000000000000000 ] mass: 30.973762 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.132397570000002, 0.520731799999987, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.407644790000000, 0.878313369999973, 0.796618739999996 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.837063589999997, 0.910190950000010, 0.302399089999992 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.337063589999997, 0.589809049999990, 0.197600910000008 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.600732439999999, 0.683199289999979, 0.707921939999993 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.100732439999999, 0.816800710000021, 0.792078060000007 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.117394749999996, 0.245397859999986, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.399267560000001, 0.316800710000021, 0.707921939999993 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.100732439999999, 0.816800710000021, 0.207921939999993 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.617964339999998, 0.272647519999984, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.367602429999998, 0.020731799999987, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.162936410000003, 0.089809049999990, 0.697600910000008 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.606664580000001, 0.810997659999977, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.592355210000000, 0.121686630000027, 0.203381260000004 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.092355210000000, 0.378313369999973, 0.296618739999996 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.899267560000001, 0.183199289999979, 0.792078060000007 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.662936410000003, 0.410190950000010, 0.802399089999992 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.882035660000002, 0.772647519999984, 0.000000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.092355210000000, 0.378313369999973, 0.703381260000004 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.407644790000000, 0.878313369999973, 0.203381260000004 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.899267560000001, 0.183199289999979, 0.207921939999993 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.662936410000003, 0.410190950000010, 0.197600910000008 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.106664580000001, 0.689002340000023, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.393335419999999, 0.189002340000023, 0.500000000000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.162936410000003, 0.089809049999990, 0.302399089999992 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.907644790000000, 0.621686630000027, 0.296618739999996 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.382605250000004, 0.745397859999986, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.615337759999999, 0.820186900000009, 0.000000000000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.882605250000004, 0.754602140000014, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.637007619999996, 0.546010629999988, 0.000000000000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.382035660000002, 0.727352480000016, 0.500000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.115337759999999, 0.679813099999991, 0.500000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.384662240000001, 0.179813099999991, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.893335419999999, 0.310997659999977, 0.000000000000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.837063589999997, 0.910190950000010, 0.697600910000008 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.600732439999999, 0.683199289999979, 0.292078060000007 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.862992380000004, 0.046010629999988, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.137007619999996, 0.953989370000012, 0.500000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.907644790000000, 0.621686630000027, 0.703381260000004 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.399267560000001, 0.316800710000021, 0.292078060000007 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.337063589999997, 0.589809049999990, 0.802399089999992 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.117964339999998, 0.227352480000016, 0.000000000000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.617394749999996, 0.254602140000014, 0.000000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.867602429999998, 0.479268200000013, 0.000000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.362992380000004, 0.453989370000012, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.592355210000000, 0.121686630000027, 0.796618739999996 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.632397570000002, 0.979268200000013, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.884662240000001, 0.320186900000009, 0.500000000000000 ] mass: 15.999400 reduced_to: 80nac: born_effective_charge: - # 1 (K) - [ 1.058676910000001, -0.029431200000000, -0.000000000000000 ] - [ -0.082373120000000, 1.327282649000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.264286168500000 ] - # 2 (K) - [ 1.058676910000001, 0.029431200000000, -0.000000000000000 ] - [ 0.082373120000000, 1.327282649000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.264286168500000 ] - # 3 (K) - [ 1.058676910000001, -0.029431200000000, -0.000000000000000 ] - [ -0.082373120000000, 1.327282649000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.264286168500000 ] - # 4 (K) - [ 1.058676910000001, 0.029431200000000, -0.000000000000000 ] - [ 0.082373120000000, 1.327282649000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.264286168500000 ] - # 5 (Mg) - [ 2.344974880000001, -0.019273320000000, 0.007865710000000 ] - [ 0.107339530000000, 1.832468919000000, 0.133822270000000 ] - [ -0.000706070000000, 0.000178560000000, 2.084623658500000 ] - # 6 (Mg) - [ 2.066755720000001, -0.078798320000000, -0.000000000000000 ] - [ -0.039132770000000, 2.344134879000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.115602788500000 ] - # 7 (Mg) - [ 2.344974880000001, 0.019273320000000, 0.007865710000000 ] - [ -0.107339530000000, 1.832468919000000, -0.133822270000000 ] - [ -0.000706070000000, -0.000178560000000, 2.084623658500000 ] - # 8 (Mg) - [ 2.344974880000001, 0.019273320000000, -0.007865710000000 ] - [ -0.107339530000000, 1.832468919000000, 0.133822270000000 ] - [ 0.000706070000000, 0.000178560000000, 2.084623658500000 ] - # 9 (Mg) - [ 2.344974880000001, 0.019273320000000, 0.007865710000000 ] - [ -0.107339530000000, 1.832468919000000, -0.133822270000000 ] - [ -0.000706070000000, -0.000178560000000, 2.084623658500000 ] - # 10 (Mg) - [ 2.034454670000001, 0.180550600000000, -0.000000000000000 ] - [ 0.215268440000000, 2.289775539000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.180324138500000 ] - # 11 (Mg) - [ 2.034454670000001, -0.180550600000000, -0.000000000000000 ] - [ -0.215268440000000, 2.289775539000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.180324138500000 ] - # 12 (Mg) - [ 2.066755720000001, -0.078798320000000, -0.000000000000000 ] - [ -0.039132770000000, 2.344134879000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.115602788500000 ] - # 13 (Mg) - [ 2.344974880000001, -0.019273320000000, -0.007865710000000 ] - [ 0.107339530000000, 1.832468919000000, -0.133822270000000 ] - [ 0.000706070000000, -0.000178560000000, 2.084623658500000 ] - # 14 (Mg) - [ 2.344974880000001, -0.019273320000000, -0.007865710000000 ] - [ 0.107339530000000, 1.832468919000000, -0.133822270000000 ] - [ 0.000706070000000, -0.000178560000000, 2.084623658500000 ] - # 15 (Mg) - [ 2.034454670000001, -0.180550600000000, -0.000000000000000 ] - [ -0.215268440000000, 2.289775539000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.180324138500000 ] - # 16 (Mg) - [ 2.034454670000001, 0.180550600000000, -0.000000000000000 ] - [ 0.215268440000000, 2.289775539000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.180324138500000 ] - # 17 (Mg) - [ 2.344974880000001, -0.019273320000000, 0.007865710000000 ] - [ 0.107339530000000, 1.832468919000000, 0.133822270000000 ] - [ -0.000706070000000, 0.000178560000000, 2.084623658500000 ] - # 18 (Mg) - [ 2.066755720000001, 0.078798320000000, -0.000000000000000 ] - [ 0.039132770000000, 2.344134879000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.115602788500000 ] - # 19 (Mg) - [ 2.344974880000001, 0.019273320000000, -0.007865710000000 ] - [ -0.107339530000000, 1.832468919000000, 0.133822270000000 ] - [ 0.000706070000000, 0.000178560000000, 2.084623658500000 ] - # 20 (Mg) - [ 2.066755720000001, 0.078798320000000, -0.000000000000000 ] - [ 0.039132770000000, 2.344134879000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.115602788500000 ] - # 21 (P) - [ 3.215287610000001, 0.133420100000000, -0.000000000000000 ] - [ 0.074514220000000, 2.602100009000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.332465068500001 ] - # 22 (P) - [ 3.199148970000000, -0.084301430000000, -0.000000000000000 ] - [ 0.014366860000000, 3.634807709000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.637764818500000 ] - # 23 (P) - [ 3.155839370000000, -0.116760320000000, -0.000000000000000 ] - [ 0.024305230000000, 2.932603869000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.293338938500001 ] - # 24 (P) - [ 3.215287610000001, 0.133420100000000, -0.000000000000000 ] - [ 0.074514220000000, 2.602100009000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.332465068500001 ] - # 25 (P) - [ 3.215287610000001, -0.133420100000000, -0.000000000000000 ] - [ -0.074514220000000, 2.602100009000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.332465068500001 ] - # 26 (P) - [ 3.199148970000000, 0.084301430000000, -0.000000000000000 ] - [ -0.014366860000000, 3.634807709000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.637764818500000 ] - # 27 (P) - [ 3.215287610000001, -0.133420100000000, -0.000000000000000 ] - [ -0.074514220000000, 2.602100009000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.332465068500001 ] - # 28 (P) - [ 3.199148970000000, 0.084301430000000, -0.000000000000000 ] - [ -0.014366860000000, 3.634807709000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.637764818500000 ] - # 29 (P) - [ 3.155839370000000, 0.116760320000000, -0.000000000000000 ] - [ -0.024305230000000, 2.932603869000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.293338938500001 ] - # 30 (P) - [ 3.155839370000000, 0.116760320000000, -0.000000000000000 ] - [ -0.024305230000000, 2.932603869000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.293338938500001 ] - # 31 (P) - [ 3.155839370000000, -0.116760320000000, -0.000000000000000 ] - [ 0.024305230000000, 2.932603869000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.293338938500001 ] - # 32 (P) - [ 3.199148970000000, -0.084301430000000, -0.000000000000000 ] - [ 0.014366860000000, 3.634807709000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.637764818500000 ] - # 33 (O) - [ -2.424584799999999, -0.191295600000000, -0.000000000000000 ] - [ -0.216762930000000, -1.571576211000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.975683601500000 ] - # 34 (O) - [ -1.172759969999999, 0.159389520000000, -0.079649200000000 ] - [ 0.187081820000000, -1.349787621000000, 0.451746160000000 ] - [ -0.075366310000000, 0.449396320000000, -2.025334831500000 ] - # 35 (O) - [ -1.283060069999999, 0.146951660000000, 0.090567950000000 ] - [ 0.131296360000000, -1.812820850999999, -0.372306410000000 ] - [ 0.122676320000000, -0.437501900000000, -1.664055421500000 ] - # 36 (O) - [ -1.283060069999999, -0.146951660000000, -0.090567950000000 ] - [ -0.131296360000000, -1.812820850999999, -0.372306410000000 ] - [ -0.122676320000000, -0.437501900000000, -1.664055421500000 ] - # 37 (O) - [ -1.303115979999999, 0.010897880000000, -0.121297510000000 ] - [ 0.013877080000000, -1.308011691000000, 0.356323250000000 ] - [ -0.133014600000000, 0.330624160000000, -1.977662771500000 ] - # 38 (O) - [ -1.303115979999999, -0.010897880000000, 0.121297510000000 ] - [ -0.013877080000000, -1.308011691000000, 0.356323250000000 ] - [ 0.133014600000000, 0.330624160000000, -1.977662771500000 ] - # 39 (O) - [ -1.608632630000000, 0.510189070000000, -0.000000000000000 ] - [ 0.434577740000000, -2.104343971000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.329483911500000 ] - # 40 (O) - [ -1.303115979999999, 0.010897880000000, 0.121297510000000 ] - [ 0.013877080000000, -1.308011691000000, -0.356323250000000 ] - [ 0.133014600000000, -0.330624160000000, -1.977662771500000 ] - # 41 (O) - [ -1.303115979999999, -0.010897880000000, -0.121297510000000 ] - [ -0.013877080000000, -1.308011691000000, -0.356323250000000 ] - [ -0.133014600000000, -0.330624160000000, -1.977662771500000 ] - # 42 (O) - [ -2.430076919999999, -0.092076030000000, -0.000000000000000 ] - [ -0.103939930000000, -0.977329021000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.467785961500000 ] - # 43 (O) - [ -2.424584799999999, 0.191295600000000, -0.000000000000000 ] - [ 0.216762930000000, -1.571576211000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.975683601500000 ] - # 44 (O) - [ -1.283060069999999, 0.146951660000000, 0.090567950000000 ] - [ 0.131296360000000, -1.812820850999999, -0.372306410000000 ] - [ 0.122676320000000, -0.437501900000000, -1.664055421500000 ] - # 45 (O) - [ -1.507666419999999, -0.327479370000000, -0.000000000000000 ] - [ -0.296124260000000, -1.919210231000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.341847131500000 ] - # 46 (O) - [ -1.172759969999999, 0.159389520000000, -0.079649200000000 ] - [ 0.187081820000000, -1.349787621000000, 0.451746160000000 ] - [ -0.075366310000000, 0.449396320000000, -2.025334831500000 ] - # 47 (O) - [ -1.172759969999999, -0.159389520000000, 0.079649200000000 ] - [ -0.187081820000000, -1.349787621000000, 0.451746160000000 ] - [ 0.075366310000000, 0.449396320000000, -2.025334831500000 ] - # 48 (O) - [ -1.303115979999999, -0.010897880000000, -0.121297510000000 ] - [ -0.013877080000000, -1.308011691000000, -0.356323250000000 ] - [ -0.133014600000000, -0.330624160000000, -1.977662771500000 ] - # 49 (O) - [ -1.283060069999999, -0.146951660000000, -0.090567950000000 ] - [ -0.131296360000000, -1.812820850999999, -0.372306410000000 ] - [ -0.122676320000000, -0.437501900000000, -1.664055421500000 ] - # 50 (O) - [ -2.430076919999999, 0.092076030000000, -0.000000000000000 ] - [ 0.103939930000000, -0.977329021000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.467785961500000 ] - # 51 (O) - [ -1.172759969999999, -0.159389520000000, -0.079649200000000 ] - [ -0.187081820000000, -1.349787621000000, -0.451746160000000 ] - [ -0.075366310000000, -0.449396320000000, -2.025334831500000 ] - # 52 (O) - [ -1.172759969999999, 0.159389520000000, 0.079649200000000 ] - [ 0.187081820000000, -1.349787621000000, -0.451746160000000 ] - [ 0.075366310000000, -0.449396320000000, -2.025334831500000 ] - # 53 (O) - [ -1.303115979999999, -0.010897880000000, 0.121297510000000 ] - [ -0.013877080000000, -1.308011691000000, 0.356323250000000 ] - [ 0.133014600000000, 0.330624160000000, -1.977662771500000 ] - # 54 (O) - [ -1.283060069999999, -0.146951660000000, 0.090567950000000 ] - [ -0.131296360000000, -1.812820850999999, 0.372306410000000 ] - [ 0.122676320000000, 0.437501900000000, -1.664055421500000 ] - # 55 (O) - [ -1.507666419999999, 0.327479370000000, -0.000000000000000 ] - [ 0.296124260000000, -1.919210231000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.341847131500000 ] - # 56 (O) - [ -1.507666419999999, -0.327479370000000, -0.000000000000000 ] - [ -0.296124260000000, -1.919210231000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.341847131500000 ] - # 57 (O) - [ -1.283060069999999, 0.146951660000000, -0.090567950000000 ] - [ 0.131296360000000, -1.812820850999999, 0.372306410000000 ] - [ -0.122676320000000, 0.437501900000000, -1.664055421500000 ] - # 58 (O) - [ -1.172759969999999, -0.159389520000000, -0.079649200000000 ] - [ -0.187081820000000, -1.349787621000000, -0.451746160000000 ] - [ -0.075366310000000, -0.449396320000000, -2.025334831500000 ] - # 59 (O) - [ -1.608632630000000, -0.510189070000000, -0.000000000000000 ] - [ -0.434577740000000, -2.104343971000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.329483911500000 ] - # 60 (O) - [ -2.407854430000000, 0.185053490000000, -0.000000000000000 ] - [ 0.151029190000000, -1.034514131000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.494119131500000 ] - # 61 (O) - [ -1.608632630000000, 0.510189070000000, -0.000000000000000 ] - [ 0.434577740000000, -2.104343971000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.329483911500000 ] - # 62 (O) - [ -1.523425769999999, 0.615488230000000, -0.000000000000000 ] - [ 0.607988700000000, -2.247428600999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.050003451500000 ] - # 63 (O) - [ -2.430076919999999, -0.092076030000000, -0.000000000000000 ] - [ -0.103939930000000, -0.977329021000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.467785961500000 ] - # 64 (O) - [ -2.407854430000000, -0.185053490000000, -0.000000000000000 ] - [ -0.151029190000000, -1.034514131000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.494119131500000 ] - # 65 (O) - [ -2.407854430000000, 0.185053490000000, -0.000000000000000 ] - [ 0.151029190000000, -1.034514131000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.494119131500000 ] - # 66 (O) - [ -1.507666419999999, 0.327479370000000, -0.000000000000000 ] - [ 0.296124260000000, -1.919210231000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.341847131500000 ] - # 67 (O) - [ -1.283060069999999, 0.146951660000000, -0.090567950000000 ] - [ 0.131296360000000, -1.812820850999999, 0.372306410000000 ] - [ -0.122676320000000, 0.437501900000000, -1.664055421500000 ] - # 68 (O) - [ -1.303115979999999, 0.010897880000000, 0.121297510000000 ] - [ 0.013877080000000, -1.308011691000000, -0.356323250000000 ] - [ 0.133014600000000, -0.330624160000000, -1.977662771500000 ] - # 69 (O) - [ -1.523425769999999, -0.615488230000000, -0.000000000000000 ] - [ -0.607988700000000, -2.247428600999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.050003451500000 ] - # 70 (O) - [ -1.523425769999999, -0.615488230000000, -0.000000000000000 ] - [ -0.607988700000000, -2.247428600999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.050003451500000 ] - # 71 (O) - [ -1.172759969999999, -0.159389520000000, 0.079649200000000 ] - [ -0.187081820000000, -1.349787621000000, 0.451746160000000 ] - [ 0.075366310000000, 0.449396320000000, -2.025334831500000 ] - # 72 (O) - [ -1.303115979999999, 0.010897880000000, -0.121297510000000 ] - [ 0.013877080000000, -1.308011691000000, 0.356323250000000 ] - [ -0.133014600000000, 0.330624160000000, -1.977662771500000 ] - # 73 (O) - [ -1.283060069999999, -0.146951660000000, 0.090567950000000 ] - [ -0.131296360000000, -1.812820850999999, 0.372306410000000 ] - [ 0.122676320000000, 0.437501900000000, -1.664055421500000 ] - # 74 (O) - [ -2.430076919999999, 0.092076030000000, -0.000000000000000 ] - [ 0.103939930000000, -0.977329021000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.467785961500000 ] - # 75 (O) - [ -1.608632630000000, -0.510189070000000, -0.000000000000000 ] - [ -0.434577740000000, -2.104343971000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.329483911500000 ] - # 76 (O) - [ -2.424584799999999, -0.191295600000000, -0.000000000000000 ] - [ -0.216762930000000, -1.571576211000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.975683601500000 ] - # 77 (O) - [ -1.523425769999999, 0.615488230000000, -0.000000000000000 ] - [ 0.607988700000000, -2.247428600999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.050003451500000 ] - # 78 (O) - [ -1.172759969999999, 0.159389520000000, 0.079649200000000 ] - [ 0.187081820000000, -1.349787621000000, -0.451746160000000 ] - [ 0.075366310000000, -0.449396320000000, -2.025334831500000 ] - # 79 (O) - [ -2.424584799999999, 0.191295600000000, -0.000000000000000 ] - [ 0.216762930000000, -1.571576211000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.975683601500000 ] - # 80 (O) - [ -2.407854430000000, -0.185053490000000, -0.000000000000000 ] - [ -0.151029190000000, -1.034514131000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.494119131500000 ] dielectric_constant: - [ 2.586497200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.555868160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.568901290000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0130472222537460, -0.0073199662382102, 0.0260036167817636 ] - [ 0.0266918931227962, -0.0135274693583408, 0.0021331700073782 ] - [ 0.0031850081855114, 0.0279702772918530, 0.0103691518975795 ] - [ -0.0009036533915604, -0.0142101465813944, -0.0264055892697589 ] - [ 0.0209192082382946, 0.0214789824115156, -0.0010198241263427 ] - [ -0.0184990284593985, -0.0128393238316836, -0.0198226564719143 ] - [ -0.0279809071534908, -0.0105485391085518, -0.0024077287104406 ] - [ -0.0060092934401606, -0.0234865154793992, 0.0176712190577216 ] - [ 0.0088315763397087, 0.0162958244720062, -0.0235891789626824 ] - [ -0.0265685326418909, 0.0006075521998105, -0.0139191937116086 ] - [ 0.0224580536789617, -0.0027358305679171, 0.0197015495851602 ] - [ -0.0116865141084577, 0.0243995655226676, 0.0129648212597732 ] - [ 0.0100882857960059, 0.0135368224253730, -0.0247988090101526 ] - [ 0.0272660660753267, -0.0091711540686693, -0.0085118490250151 ] - [ -0.0020219209217364, 0.0298183014210036, 0.0026039846682377 ] - [ -0.0257402088491693, 0.0094674037734201, 0.0121577100718917 ] - [ 0.0253402919540384, 0.0151616535695059, 0.0052909228611258 ] - [ 0.0050534192476885, -0.0274076864821067, -0.0111032281614690 ] - [ -0.0036590688092265, -0.0291108872789601, 0.0062583909498387 ] - [ -0.0294042476505099, 0.0059307764931935, -0.0004648766452136 ] - [ -0.0039466961189307, -0.0297057043926336, 0.0014123442506303 ] - [ 0.0253956237527799, 0.0048846064376891, -0.0152053580739202 ] - [ 0.0044400246677322, -0.0140695579936087, -0.0261215183098994 ] - [ -0.0044018406616433, 0.0288897408188243, 0.0067828219946170 ] - [ 0.0168718189558985, -0.0239560604563018, -0.0064380814326473 ] - [ 0.0258046414059399, 0.0148963440466933, 0.0034956281200091 ] - [ -0.0104178756974151, 0.0281235162544937, 0.0007319149106538 ] - [ 0.0254442224128943, 0.0052413721212125, 0.0150039849403464 ] - [ 0.0125312141784298, 0.0247567381964458, -0.0114049368734317 ] - [ -0.0039291667201503, -0.0103699933206262, -0.0278751661414857 ] - [ -0.0245741592566221, 0.0085534704954221, 0.0149314714383452 ] - [ 0.0197608540045861, 0.0095210980920312, 0.0204660044984690 ] - [ 0.0204761355985280, 0.0106020878853365, -0.0191917587370803 ] - [ 0.0221032246024083, -0.0202794051555755, -0.0004395323782273 ] - [ -0.0239991258185851, 0.0134683564038534, 0.0119434222784972 ] - [ 0.0289752792145426, -0.0050596608203439, 0.0059019511030146 ] - [ -0.0004586990754015, -0.0280946324564413, -0.0105110048185557 ] - [ 0.0005409663264640, 0.0108260820373486, -0.0279732605027413 ] - [ 0.0033344702542028, -0.0292412351794015, -0.0058164828983473 ] - [ 0.0156923699907293, 0.0247433448974577, -0.0064433226955908 ] - [ 0.0008981706297992, -0.0065590320391906, -0.0292604235825225 ] - [ 0.0180802773937155, -0.0092685677978066, -0.0220725444918288 ] - [ -0.0044347897757855, -0.0161629271269346, 0.0248815680039259 ] - [ -0.0058244105946538, 0.0247713108236926, 0.0158889395901959 ] - [ -0.0296509559297824, 0.0012013627257064, -0.0044019927364074 ] - [ -0.0250493559821549, 0.0006726785023538, -0.0164947648819785 ] - [ 0.0071486680210438, -0.0291018934270426, -0.0014058251975126 ] - [ -0.0015062796496780, -0.0018016225533168, 0.0299079467331401 ] - [ 0.0131621595415015, 0.0035205303187392, 0.0267275779388799 ] - [ -0.0155209081753925, -0.0221362037571963, 0.0130034569492470 ] - [ 0.0017277919347445, 0.0232010082034360, 0.0189401149250559 ] - [ -0.0247340180873103, -0.0147117593526351, 0.0084730446715900 ] - [ 0.0097413121710733, 0.0053596814101754, -0.0278636080285221 ] - [ -0.0050543953468992, 0.0218369896757289, 0.0199398838908192 ] - [ -0.0053171264351353, -0.0077478123574289, -0.0284903416993699 ] - [ -0.0076373380840970, 0.0288145350857678, 0.0033754458639204 ] - [ 0.0035031720670244, -0.0122418549943439, -0.0271636663903509 ] - [ 0.0286401437458939, -0.0039971705390058, 0.0079852860873384 ] - [ -0.0273369583016330, -0.0120952258745928, -0.0025290752968941 ] - [ 0.0055942558957667, -0.0288794817462444, -0.0058889587399655 ] - [ -0.0294836638381368, 0.0013481869196422, -0.0053754961361208 ] - [ 0.0274502366994093, -0.0110575583359802, 0.0049208646387395 ] - [ 0.0225540496455059, 0.0007580348525909, -0.0197671502182361 ] - [ -0.0170826565167858, -0.0243940610085856, -0.0036211370919808 ] - [ 0.0148700942504346, 0.0258938869187926, 0.0028960174757711 ] - [ -0.0038147534677940, 0.0255492245337768, 0.0152540087092741 ] - [ -0.0139370159602384, 0.0206033356926846, 0.0167708719051398 ] - [ -0.0256634997128612, 0.0153075653182515, -0.0026576731393152 ] - [ -0.0281901713399063, 0.0102532219003094, 0.0004309065905057 ] - [ 0.0070069731409794, 0.0152087810023916, -0.0248916714549844 ] - [ 0.0254553372040264, 0.0117121573798841, -0.0107168641559990 ] - [ -0.0181487092466482, 0.0226855604190377, 0.0074826266213687 ] - [ -0.0145408504264736, -0.0259533592165551, 0.0038712806991196 ] - [ -0.0261022019250507, -0.0132999038991988, 0.0064643337580880 ] - [ 0.0270191443152644, -0.0084408966704409, 0.0099356481353688 ] - [ 0.0288668631601493, 0.0060595402807404, -0.0054759641050048 ] - [ -0.0256367325115109, -0.0005387636039660, -0.0155713737323424 ] - [ 0.0061144913324954, 0.0195174256379835, 0.0219472798362491 ] - [ -0.0252657150633397, 0.0160978733213662, 0.0015818081006798 ] - [ 0.0164937315589072, -0.0007884214858624, -0.0250466606721004 ] - # 2 - [ -0.0062987102860675, 0.0259704307610817, 0.0136331571844547 ] - [ -0.0265526035624013, 0.0042317483365648, 0.0133060719250248 ] - [ 0.0299905017015787, 0.0007543360870063, -0.0000280134868321 ] - [ -0.0088149152348189, -0.0184115411489254, 0.0219843676716977 ] - [ 0.0208574614834792, -0.0096751529820082, -0.0192706438719603 ] - [ -0.0163790399028155, 0.0222000914650932, 0.0117848627825474 ] - [ 0.0217512705785144, 0.0174901202070373, 0.0109989964707532 ] - [ 0.0048098213882847, 0.0277279650299654, -0.0103935351786492 ] - [ -0.0204429794343720, 0.0205681548959102, -0.0076834625022634 ] - [ 0.0058367144925350, -0.0131906015682608, -0.0263047675184562 ] - [ -0.0220289905348057, -0.0141525777606255, 0.0146433643247338 ] - [ -0.0291425795585668, -0.0041911636830572, 0.0057571002817763 ] - [ -0.0268261764297867, 0.0123603131652246, 0.0052515632544539 ] - [ -0.0072840372695669, 0.0129203460244149, 0.0260769526529644 ] - [ 0.0215156736690744, -0.0119316362253323, 0.0171671734293166 ] - [ -0.0080934585390257, -0.0286319347784303, -0.0038351322950828 ] - [ -0.0157662409015818, -0.0251823439649923, 0.0041563445793277 ] - [ 0.0146301471979156, -0.0226446140121353, 0.0131597967008890 ] - [ 0.0243020133856995, -0.0168357376472733, -0.0050960850928402 ] - [ -0.0288606682830461, 0.0001574570374707, 0.0081876146426982 ] - [ 0.0131503680230354, 0.0103449393814263, 0.0249008042049517 ] - [ 0.0156154277983423, 0.0200485225156266, -0.0159441261791034 ] - [ -0.0237404556773569, -0.0149241043691585, 0.0106612322463173 ] - [ -0.0027906264625014, -0.0298691402040277, 0.0002164888424921 ] - [ -0.0023154318704301, -0.0234635011255631, -0.0185500105170885 ] - [ -0.0219417752610052, -0.0016607600756917, -0.0203911837411792 ] - [ -0.0181064249025971, 0.0238850005415757, 0.0012900102230375 ] - [ -0.0003994579034073, -0.0293615605915632, 0.0061432233405083 ] - [ 0.0089882321789594, 0.0283024805009085, -0.0042639511949376 ] - [ -0.0181485531907343, 0.0056722918328023, 0.0232046357964656 ] - [ -0.0041650799467737, -0.0269960385543252, 0.0124042739170969 ] - [ 0.0244959025565301, 0.0059910719819343, 0.0162498558285378 ] - [ -0.0190446696735786, -0.0164963678590926, -0.0162840536870207 ] - 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