# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9ed9b059-f41c-4d84-9877-de3b50a1f1af/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 Zn4P6N12O / I-43m (217) / materials id 557537](https://mdr.nims.go.jp/datasets/2e515657-57f7-46d3-a6cc-29c9b056d779) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.011759974999999, 4.011759974999999, 4.011759974999999 ] # a - [ 4.011759974999999, -4.011759974999999, 4.011759974999999 ] # b - [ 4.011759974999999, 4.011759974999999, -4.011759974999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.296628820469928, 0.296628820469928, 0.296628820469928 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703371179530072 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.703371179530072, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.703371179530072, 0.000000000000000 ] mass: 65.380000 - symbol: P # 5 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: N # 11 coordinates: [ 0.725683969873416, 0.263117900542212, 0.263117900542212 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.462566069331204, 0.736882099457788 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.537433930668796, 0.537433930668796, 0.274316030126584 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.537433930668796, 0.274316030126584, 0.537433930668796 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.736882099457788, 0.000000000000000, 0.462566069331204 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.736882099457788, 0.462566069331204 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.263117900542212, 0.725683969873416, 0.263117900542212 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.462566069331204, 0.000000000000000, 0.736882099457788 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.462566069331204, 0.736882099457788, 0.000000000000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.263117900542212, 0.263117900542212, 0.725683969873416 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.736882099457788, 0.462566069331204, 0.000000000000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.274316030126584, 0.537433930668796, 0.537433930668796 ] mass: 14.006700 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.124633578059465, 0.124633578059465 ] # a* - [ 0.124633578059465, 0.000000000000000, 0.124633578059465 ] # b* - [ 0.124633578059465, 0.124633578059465, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.023519949999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.023519949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.023519949999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.148314410234964, 0.148314410234964, 0.148314410234964 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.351685589765036, 0.351685589765036, 0.648314410234964 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.148314410234964, 0.851685589765036, 0.851685589765036 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.851685589765036, 0.148314410234964, 0.851685589765036 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.648314410234964, 0.648314410234964, 0.648314410234964 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.851685589765036, 0.851685589765036, 0.148314410234964 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.648314410234964, 0.351685589765036, 0.351685589765036 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 8 coordinates: [ 0.351685589765036, 0.648314410234964, 0.351685589765036 ] mass: 65.380000 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: N # 21 coordinates: [ 0.400275915605504, 0.862841984936708, 0.862841984936708 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.599724084394496, 0.137158015063292, 0.862841984936708 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.137158015063292, 0.137158015063292, 0.400275915605504 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.137158015063292, 0.400275915605504, 0.137158015063292 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.362841984936708, 0.099724084394496, 0.637158015063292 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.099724084394496, 0.362841984936708, 0.637158015063292 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.862841984936708, 0.400275915605504, 0.862841984936708 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.137158015063292, 0.599724084394496, 0.862841984936708 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.137158015063292, 0.862841984936708, 0.599724084394496 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.362841984936708, 0.362841984936708, 0.900275915605504 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.862841984936708, 0.137158015063292, 0.599724084394496 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.400275915605504, 0.137158015063292, 0.137158015063292 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.900275915605504, 0.362841984936708, 0.362841984936708 ] mass: 14.006700 reduced_to: 21 - symbol: N # 34 coordinates: [ 0.099724084394496, 0.637158015063292, 0.362841984936708 ] mass: 14.006700 reduced_to: 22 - symbol: N # 35 coordinates: [ 0.637158015063292, 0.637158015063292, 0.900275915605504 ] mass: 14.006700 reduced_to: 23 - symbol: N # 36 coordinates: [ 0.637158015063292, 0.900275915605504, 0.637158015063292 ] mass: 14.006700 reduced_to: 24 - symbol: N # 37 coordinates: [ 0.862841984936708, 0.599724084394496, 0.137158015063292 ] mass: 14.006700 reduced_to: 25 - symbol: N # 38 coordinates: [ 0.599724084394496, 0.862841984936708, 0.137158015063292 ] mass: 14.006700 reduced_to: 26 - symbol: N # 39 coordinates: [ 0.362841984936708, 0.900275915605504, 0.362841984936708 ] mass: 14.006700 reduced_to: 27 - symbol: N # 40 coordinates: [ 0.637158015063292, 0.099724084394496, 0.362841984936708 ] mass: 14.006700 reduced_to: 28 - symbol: N # 41 coordinates: [ 0.637158015063292, 0.362841984936708, 0.099724084394496 ] mass: 14.006700 reduced_to: 29 - symbol: N # 42 coordinates: [ 0.862841984936708, 0.862841984936708, 0.400275915605504 ] mass: 14.006700 reduced_to: 30 - symbol: N # 43 coordinates: [ 0.362841984936708, 0.637158015063292, 0.099724084394496 ] mass: 14.006700 reduced_to: 31 - symbol: N # 44 coordinates: [ 0.900275915605504, 0.637158015063292, 0.637158015063292 ] mass: 14.006700 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45supercell: lattice: - [ 8.023519949999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.023519949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.023519949999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.148314410234964, 0.148314410234964, 0.148314410234964 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.351685589765036, 0.351685589765036, 0.648314410234964 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.148314410234964, 0.851685589765036, 0.851685589765036 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.851685589765036, 0.148314410234964, 0.851685589765036 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.648314410234964, 0.648314410234964, 0.648314410234964 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.851685589765036, 0.851685589765036, 0.148314410234964 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.648314410234964, 0.351685589765036, 0.351685589765036 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 8 coordinates: [ 0.351685589765036, 0.648314410234964, 0.351685589765036 ] mass: 65.380000 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: N # 21 coordinates: [ 0.400275915605504, 0.862841984936708, 0.862841984936708 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.599724084394496, 0.137158015063292, 0.862841984936708 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.137158015063292, 0.137158015063292, 0.400275915605504 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.137158015063292, 0.400275915605504, 0.137158015063292 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.362841984936708, 0.099724084394496, 0.637158015063292 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.099724084394496, 0.362841984936708, 0.637158015063292 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.862841984936708, 0.400275915605504, 0.862841984936708 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.137158015063292, 0.599724084394496, 0.862841984936708 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.137158015063292, 0.862841984936708, 0.599724084394496 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.362841984936708, 0.362841984936708, 0.900275915605504 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.862841984936708, 0.137158015063292, 0.599724084394496 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.400275915605504, 0.137158015063292, 0.137158015063292 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.900275915605504, 0.362841984936708, 0.362841984936708 ] mass: 14.006700 reduced_to: 21 - symbol: N # 34 coordinates: [ 0.099724084394496, 0.637158015063292, 0.362841984936708 ] mass: 14.006700 reduced_to: 22 - symbol: N # 35 coordinates: [ 0.637158015063292, 0.637158015063292, 0.900275915605504 ] mass: 14.006700 reduced_to: 23 - symbol: N # 36 coordinates: [ 0.637158015063292, 0.900275915605504, 0.637158015063292 ] mass: 14.006700 reduced_to: 24 - symbol: N # 37 coordinates: [ 0.862841984936708, 0.599724084394496, 0.137158015063292 ] mass: 14.006700 reduced_to: 25 - symbol: N # 38 coordinates: [ 0.599724084394496, 0.862841984936708, 0.137158015063292 ] mass: 14.006700 reduced_to: 26 - symbol: N # 39 coordinates: [ 0.362841984936708, 0.900275915605504, 0.362841984936708 ] mass: 14.006700 reduced_to: 27 - symbol: N # 40 coordinates: [ 0.637158015063292, 0.099724084394496, 0.362841984936708 ] mass: 14.006700 reduced_to: 28 - symbol: N # 41 coordinates: [ 0.637158015063292, 0.362841984936708, 0.099724084394496 ] mass: 14.006700 reduced_to: 29 - symbol: N # 42 coordinates: [ 0.862841984936708, 0.862841984936708, 0.400275915605504 ] mass: 14.006700 reduced_to: 30 - symbol: N # 43 coordinates: [ 0.362841984936708, 0.637158015063292, 0.099724084394496 ] mass: 14.006700 reduced_to: 31 - symbol: N # 44 coordinates: [ 0.900275915605504, 0.637158015063292, 0.637158015063292 ] mass: 14.006700 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45nac: born_effective_charge: - # 1 (Zn) - [ 2.148022381304349, 0.120256850000000, 0.120256850000000 ] - [ 0.120256850000000, 2.148022381304349, 0.120256850000000 ] - [ 0.120256850000000, 0.120256850000000, 2.148022381304349 ] - # 2 (Zn) - [ 2.148022381304349, 0.120256850000000, -0.120256850000000 ] - [ 0.120256850000000, 2.148022381304349, -0.120256850000000 ] - [ -0.120256850000000, -0.120256850000000, 2.148022381304349 ] - # 3 (Zn) - [ 2.148022381304349, -0.120256850000000, -0.120256850000000 ] - [ -0.120256850000000, 2.148022381304349, 0.120256850000000 ] - [ -0.120256850000000, 0.120256850000000, 2.148022381304349 ] - # 4 (Zn) - [ 2.148022381304349, -0.120256850000000, 0.120256850000000 ] - [ -0.120256850000000, 2.148022381304349, -0.120256850000000 ] - [ 0.120256850000000, -0.120256850000000, 2.148022381304349 ] - # 5 (P) - [ 4.198138741304347, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.527644071304349, -0.338252480000000 ] - [ 0.000000000000000, 0.338252480000000, 3.527644071304349 ] - # 6 (P) - [ 4.198138741304347, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.527644071304349, 0.338252480000000 ] - [ 0.000000000000000, -0.338252480000000, 3.527644071304349 ] - # 7 (P) - [ 3.527644071304349, 0.000000000000000, -0.338252480000000 ] - [ 0.000000000000000, 4.198138741304346, 0.000000000000000 ] - [ 0.338252480000000, 0.000000000000000, 3.527644071304349 ] - # 8 (P) - [ 3.527644071304349, -0.338252480000000, -0.000000000000000 ] - [ 0.338252480000000, 3.527644071304349, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.198138741304346 ] - # 9 (P) - [ 3.527644071304349, 0.338252480000000, -0.000000000000000 ] - [ -0.338252480000000, 3.527644071304349, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.198138741304346 ] - # 10 (P) - [ 3.527644071304349, 0.000000000000000, 0.338252480000000 ] - [ 0.000000000000000, 4.198138741304346, 0.000000000000000 ] - [ -0.338252480000000, 0.000000000000000, 3.527644071304349 ] - # 11 (N) - [ -2.234081678695652, -0.048043260000000, -0.048043260000000 ] - [ -0.266678610000000, -2.508806028695652, 1.010991359999999 ] - [ -0.266678610000000, 1.010991359999999, -2.508806028695652 ] - # 12 (N) - [ -2.234081678695652, -0.048043260000000, 0.048043260000000 ] - [ -0.266678610000000, -2.508806028695652, -1.010991359999999 ] - [ 0.266678610000000, -1.010991359999999, -2.508806028695652 ] - # 13 (N) - [ -2.508806028695652, 1.010991359999999, 0.266678610000000 ] - [ 1.010991359999999, -2.508806028695652, 0.266678610000000 ] - [ 0.048043260000000, 0.048043260000000, -2.234081678695652 ] - # 14 (N) - [ -2.508806028695652, 0.266678610000000, 1.010991359999999 ] - [ 0.048043260000000, -2.234081678695652, 0.048043260000000 ] - [ 1.010991359999999, 0.266678610000000, -2.508806028695652 ] - # 15 (N) - [ -2.508806028695652, 0.266678610000000, -1.010991359999999 ] - [ 0.048043260000000, -2.234081678695652, -0.048043260000000 ] - [ -1.010991359999999, -0.266678610000000, -2.508806028695652 ] - # 16 (N) - [ -2.234081678695652, 0.048043260000000, -0.048043260000000 ] - [ 0.266678610000000, -2.508806028695652, -1.010991359999999 ] - [ -0.266678610000000, -1.010991359999999, -2.508806028695652 ] - # 17 (N) - [ -2.508806028695652, -0.266678610000000, 1.010991359999999 ] - [ -0.048043260000000, -2.234081678695652, -0.048043260000000 ] - [ 1.010991359999999, -0.266678610000000, -2.508806028695652 ] - # 18 (N) - [ -2.508806028695652, -0.266678610000000, -1.010991359999999 ] - [ -0.048043260000000, -2.234081678695652, 0.048043260000000 ] - [ -1.010991359999999, 0.266678610000000, -2.508806028695652 ] - # 19 (N) - [ -2.508806028695652, -1.010991359999999, -0.266678610000000 ] - [ -1.010991359999999, -2.508806028695652, 0.266678610000000 ] - [ -0.048043260000000, 0.048043260000000, -2.234081678695652 ] - # 20 (N) - [ -2.508806028695652, 1.010991359999999, -0.266678610000000 ] - [ 1.010991359999999, -2.508806028695652, -0.266678610000000 ] - [ -0.048043260000000, -0.048043260000000, -2.234081678695652 ] - # 21 (N) - [ -2.508806028695652, -1.010991359999999, 0.266678610000000 ] - [ -1.010991359999999, -2.508806028695652, -0.266678610000000 ] - [ 0.048043260000000, -0.048043260000000, -2.234081678695652 ] - # 22 (N) - [ -2.234081678695652, 0.048043260000000, 0.048043260000000 ] - [ 0.266678610000000, -2.508806028695652, 1.010991359999999 ] - [ 0.266678610000000, 1.010991359999999, -2.508806028695652 ] - # 23 (O) - [ -2.092168348695649, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.092168348695649, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.092168348695649 ] dielectric_constant: - [ 4.463026549999999, 0.000000000000000, 0.000000000000000 ] - 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