# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9ac3cba3-5b58-402c-8830-ee515cf1dacd/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 phonopy: version: "2.24.2" 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: [ 0.296632200000002, 0.296632200000002, 0.296632200000002 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703367799999998 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.703367799999998, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.703367799999998, 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: [ 0.725682479999990, 0.263118000000000, 0.263118000000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.462564479999990, 0.736882000000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.537435520000010, 0.537435520000010, 0.274317520000010 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.537435520000010, 0.274317520000010, 0.537435520000010 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.736882000000000, 0.000000000000000, 0.462564479999990 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.736882000000000, 0.462564479999990 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.263118000000000, 0.725682479999990, 0.263118000000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.462564479999990, 0.000000000000000, 0.736882000000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.462564479999990, 0.736882000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.263118000000000, 0.263118000000000, 0.725682479999990 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.736882000000000, 0.462564479999990, 0.000000000000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.274317520000010, 0.537435520000010, 0.537435520000010 ] 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: [ 0.148316100000001, 0.148316100000001, 0.148316100000001 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.351683899999999, 0.351683899999999, 0.648316100000001 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.148316100000001, 0.851683899999999, 0.851683899999999 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.851683899999999, 0.148316100000001, 0.851683899999999 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.648316100000001, 0.648316100000001, 0.648316100000001 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.851683899999999, 0.851683899999999, 0.148316100000001 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.648316100000001, 0.351683899999999, 0.351683899999999 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 8 coordinates: [ 0.351683899999999, 0.648316100000001, 0.351683899999999 ] 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: [ 0.400276760000005, 0.862841239999995, 0.862841239999995 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.599723239999995, 0.137158760000005, 0.862841239999995 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.137158760000005, 0.137158760000005, 0.400276760000005 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.137158760000005, 0.400276760000005, 0.137158760000005 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.362841239999995, 0.099723239999995, 0.637158760000005 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.099723239999995, 0.362841239999995, 0.637158760000005 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.862841239999995, 0.400276760000005, 0.862841239999995 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.137158760000005, 0.599723239999995, 0.862841239999995 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.137158760000005, 0.862841239999995, 0.599723239999995 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.362841239999995, 0.362841239999995, 0.900276760000005 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.862841239999995, 0.137158760000005, 0.599723239999995 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.400276760000005, 0.137158760000005, 0.137158760000005 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.900276760000005, 0.362841239999995, 0.362841239999995 ] mass: 14.006700 reduced_to: 21 - symbol: N # 34 coordinates: [ 0.099723239999995, 0.637158760000005, 0.362841239999995 ] mass: 14.006700 reduced_to: 22 - symbol: N # 35 coordinates: [ 0.637158760000005, 0.637158760000005, 0.900276760000005 ] mass: 14.006700 reduced_to: 23 - symbol: N # 36 coordinates: [ 0.637158760000005, 0.900276760000005, 0.637158760000005 ] mass: 14.006700 reduced_to: 24 - symbol: N # 37 coordinates: [ 0.862841239999995, 0.599723239999995, 0.137158760000005 ] mass: 14.006700 reduced_to: 25 - symbol: N # 38 coordinates: [ 0.599723239999995, 0.862841239999995, 0.137158760000005 ] mass: 14.006700 reduced_to: 26 - symbol: N # 39 coordinates: [ 0.362841239999995, 0.900276760000005, 0.362841239999995 ] mass: 14.006700 reduced_to: 27 - symbol: N # 40 coordinates: [ 0.637158760000005, 0.099723239999995, 0.362841239999995 ] mass: 14.006700 reduced_to: 28 - symbol: N # 41 coordinates: [ 0.637158760000005, 0.362841239999995, 0.099723239999995 ] mass: 14.006700 reduced_to: 29 - symbol: N # 42 coordinates: [ 0.862841239999995, 0.862841239999995, 0.400276760000005 ] mass: 14.006700 reduced_to: 30 - symbol: N # 43 coordinates: [ 0.362841239999995, 0.637158760000005, 0.099723239999995 ] mass: 14.006700 reduced_to: 31 - symbol: N # 44 coordinates: [ 0.900276760000005, 0.637158760000005, 0.637158760000005 ] 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: [ 0.148316100000001, 0.148316100000001, 0.148316100000001 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.351683899999999, 0.351683899999999, 0.648316100000001 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.148316100000001, 0.851683899999999, 0.851683899999999 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.851683899999999, 0.148316100000001, 0.851683899999999 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.648316100000001, 0.648316100000001, 0.648316100000001 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.851683899999999, 0.851683899999999, 0.148316100000001 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.648316100000001, 0.351683899999999, 0.351683899999999 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 8 coordinates: [ 0.351683899999999, 0.648316100000001, 0.351683899999999 ] 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: [ 0.400276760000005, 0.862841239999995, 0.862841239999995 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.599723239999995, 0.137158760000005, 0.862841239999995 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.137158760000005, 0.137158760000005, 0.400276760000005 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.137158760000005, 0.400276760000005, 0.137158760000005 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.362841239999995, 0.099723239999995, 0.637158760000005 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.099723239999995, 0.362841239999995, 0.637158760000005 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.862841239999995, 0.400276760000005, 0.862841239999995 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.137158760000005, 0.599723239999995, 0.862841239999995 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.137158760000005, 0.862841239999995, 0.599723239999995 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.362841239999995, 0.362841239999995, 0.900276760000005 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.862841239999995, 0.137158760000005, 0.599723239999995 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.400276760000005, 0.137158760000005, 0.137158760000005 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.900276760000005, 0.362841239999995, 0.362841239999995 ] mass: 14.006700 reduced_to: 21 - symbol: N # 34 coordinates: [ 0.099723239999995, 0.637158760000005, 0.362841239999995 ] mass: 14.006700 reduced_to: 22 - symbol: N # 35 coordinates: [ 0.637158760000005, 0.637158760000005, 0.900276760000005 ] mass: 14.006700 reduced_to: 23 - symbol: N # 36 coordinates: [ 0.637158760000005, 0.900276760000005, 0.637158760000005 ] mass: 14.006700 reduced_to: 24 - symbol: N # 37 coordinates: [ 0.862841239999995, 0.599723239999995, 0.137158760000005 ] mass: 14.006700 reduced_to: 25 - symbol: N # 38 coordinates: [ 0.599723239999995, 0.862841239999995, 0.137158760000005 ] mass: 14.006700 reduced_to: 26 - symbol: N # 39 coordinates: [ 0.362841239999995, 0.900276760000005, 0.362841239999995 ] mass: 14.006700 reduced_to: 27 - symbol: N # 40 coordinates: [ 0.637158760000005, 0.099723239999995, 0.362841239999995 ] mass: 14.006700 reduced_to: 28 - symbol: N # 41 coordinates: [ 0.637158760000005, 0.362841239999995, 0.099723239999995 ] mass: 14.006700 reduced_to: 29 - symbol: N # 42 coordinates: [ 0.862841239999995, 0.862841239999995, 0.400276760000005 ] mass: 14.006700 reduced_to: 30 - symbol: N # 43 coordinates: [ 0.362841239999995, 0.637158760000005, 0.099723239999995 ] mass: 14.006700 reduced_to: 31 - symbol: N # 44 coordinates: [ 0.900276760000005, 0.637158760000005, 0.637158760000005 ] 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 ] - [ 0.000000000000000, 4.463026549999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.463026549999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0041574813038059, 0.0287381301773934, 0.0075389139214938 ] - [ 0.0121316978423559, -0.0266430917166478, 0.0065549653881670 ] - [ -0.0225069616324418, -0.0191407942213434, 0.0052025642381406 ] - [ 0.0103038611416885, -0.0139974358025268, 0.0244520395167140 ] - [ -0.0146337909393294, 0.0185264803335934, -0.0185100429279074 ] - [ -0.0288059134342772, 0.0014808849199906, 0.0082478076523808 ] - [ -0.0127660960186818, -0.0048476192754547, 0.0267119332846209 ] - [ -0.0154054886545825, 0.0256878993411355, 0.0016741406013889 ] - [ -0.0041624006242529, 0.0203039317154362, -0.0216892779487498 ] - [ -0.0222224133482778, -0.0195050976442660, -0.0050710463285140 ] - [ -0.0085639109278454, -0.0275371163847333, 0.0082684128364266 ] - [ -0.0194261961330332, 0.0159045415535558, -0.0164215852393167 ] - [ -0.0083255538726363, -0.0069227934595302, -0.0279778498714700 ] - 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# 102 - [ -0.0100050900000000, 0.2128936400000000, 0.3392008300000000 ] - [ 0.1950039800000000, 0.2774705900000000, -0.1406089400000000 ] - [ -0.2158640500000000, 0.0615614100000000, -0.0220690200000000 ] - [ 0.1136076200000000, -0.3844298800000000, 0.1324411000000000 ] - [ -0.0068434500000000, -0.0591043800000000, 0.2275303000000000 ] - [ -0.2019832400000000, 0.0057054500000000, 0.0388953400000000 ] - [ 0.1663176700000000, -0.2414014400000000, -0.0607037400000000 ] - [ 0.0128307400000000, 0.1449592600000000, -0.4325953200000000 ] - [ -0.5448068699999999, 0.4886627000000000, -0.9896890500000000 ] - [ -0.0363780000000000, -0.2606024300000000, 1.2610261200000001 ] - [ 1.2286121100000000, -0.1515603600000000, -2.0421560099999998 ] - [ -0.7636716800000000, -1.0251673800000001, -0.5875683500000000 ] - [ 0.5856772200000000, 1.3713393300000001, -0.4752206000000000 ] - [ -2.0531481899999999, -0.7081373100000000, 0.7332846900000000 ] - [ 0.7186423199999999, 0.1764133100000000, -0.6479074600000000 ] - [ -1.5820068000000000, -0.1452931100000000, -1.7089862199999999 ] - [ 0.5901825300000000, -0.9935081500000000, 1.9410997999999999 ] - [ 0.7379598800000000, -0.5401140700000000, 0.7864132200000000 ] - [ 1.3805274900000000, -1.8664108199999998, 0.4078624500000000 ] - [ -0.5646696800000001, -0.2735586600000000, 1.1401297100000001 ] - [ -0.6982018500000000, 1.7424906700000000, -1.8231785100000000 ] - [ 0.8182903100000000, -0.3168753600000000, -0.4448897000000000 ] - [ -0.9528880700000001, 0.8233370800000001, 0.4288969000000000 ] - [ 0.7612164600000000, -0.0264915400000000, -1.1833534200000000 ] - [ 1.1435285200000000, -0.2309332700000000, 1.1721138700000000 ] - [ -0.7379904300000000, 0.1694281700000000, 0.2004717400000000 ] - [ -1.1299349699999999, 0.3476491200000000, 1.2731564799999999 ] - [ -0.2737431900000000, -0.7095539000000001, -0.4214799300000000 ] - [ -0.3966712700000000, -0.5921932000000000, -0.2740310400000000 ] - [ -0.0535452300000000, -0.0076252500000000, 0.4890951200000000 ] - 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# 103 - [ -0.0295718500000000, 0.2317447400000000, 0.2147489000000000 ] - [ 0.1884063700000000, -0.0242859800000000, -0.3784600100000000 ] - [ -0.0262883700000000, 0.0093185600000000, -0.0993559700000000 ] - [ -0.2228818400000000, -0.0434360800000000, 0.0363624400000000 ] - [ 0.0539874000000000, 0.0129106400000000, -0.4738621200000000 ] - [ 0.1691222800000000, -0.2884299400000000, 0.0488397000000000 ] - [ 0.1530164100000000, 0.2217700100000000, 0.2249964300000000 ] - [ 0.0167140800000000, -0.3537404000000000, 0.0217634900000000 ] - [ -1.1889346100000000, -0.0964982900000000, -0.1156613400000000 ] - [ 0.1867304200000000, 0.7352164200000000, 1.1255705400000000 ] - [ 0.9580723900000000, 0.2662480100000000, -1.6893003000000000 ] - [ 2.0839141799999998, 0.2116526500000000, -0.3628025000000000 ] - [ 0.7139293600000000, -0.1621615000000000, -0.4729526300000000 ] - [ 0.2705356000000000, -1.8415731299999998, -0.2230663100000000 ] - [ 1.0247268300000001, 1.0905584600000000, 1.2015215600000000 ] - 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