# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e59f21d9-5505-42e7-b76b-f0f9da21c6ab/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 Sn2N2O / P-3m1 (164) / materials id 777394](https://mdr.nims.go.jp/datasets/df9dc2ca-31ca-4852-98f2-04811d10a043) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""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: - [ 6.387401380325720, 0.000000000000000, 0.000000000000000 ] # a - [ -3.193700690162860, 5.531651859529862, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.643759030000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.044681460658924 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.668331164154045 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.831978671427288, 0.168021328572712, 0.834533049168022 ] mass: 118.710000 - symbol: Sn # 5 coordinates: [ 0.168021328572712, 0.336042657145424, 0.165466950831978 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.663957342854576, 0.831978671427288, 0.165466950831978 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.371750668616248 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.628249331383752 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.336042657145424, 0.168021328572712, 0.834533049168022 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.831978671427288, 0.663957342854576, 0.834533049168022 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.168021328572712, 0.831978671427288, 0.165466950831978 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.333333333333333, 0.666666666666667, 0.331668835845955 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.955318539341076 ] mass: 118.710000 - symbol: N # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.911243332472405 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.821644837779570, 0.178355162220430, 0.582198161696416 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.845111606756727, 0.154888393243272, 0.087370884654888 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.643289675559140, 0.821644837779570, 0.417801838303584 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.178355162220430, 0.356710324440860, 0.417801838303584 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.154888393243272, 0.309776786486545, 0.912629115345112 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.690223213513455, 0.845111606756727, 0.912629115345112 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239031006357430 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760968993642570 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.309776786486545, 0.154888393243272, 0.087370884654888 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.845111606756727, 0.690223213513455, 0.087370884654888 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.356710324440860, 0.178355162220430, 0.582198161696416 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.821644837779570, 0.643289675559140, 0.582198161696416 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.154888393243272, 0.845111606756727, 0.912629115345112 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.178355162220430, 0.821644837779570, 0.417801838303584 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.333333333333333, 0.666666666666667, 0.088756667527595 ] mass: 14.006700 - symbol: O # 33 coordinates: [ 0.522956394080680, 0.477043605919321, 0.757116545869991 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.436130461001042 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.954087211838640, 0.477043605919321, 0.757116545869991 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.522956394080680, 0.045912788161360, 0.757116545869991 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.477043605919321, 0.954087211838640, 0.242883454130009 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.045912788161360, 0.522956394080680, 0.242883454130009 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.333333333333333, 0.666666666666667, 0.563869538998958 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.477043605919321, 0.522956394080680, 0.242883454130009 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.156558190171072, 0.090388913239109, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.180777826478218, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.063923255151291 ] # c*unit_cell: lattice: - [ 6.387401380325720, 0.000000000000000, 0.000000000000000 ] # a - [ -3.193700690162860, 5.531651859529862, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.643759030000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.044681460658924 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.668331164154045 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.831978671427288, 0.168021328572712, 0.834533049168022 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.168021328572712, 0.336042657145424, 0.165466950831978 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.663957342854576, 0.831978671427288, 0.165466950831978 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.371750668616248 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.628249331383752 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.336042657145424, 0.168021328572712, 0.834533049168022 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.831978671427288, 0.663957342854576, 0.834533049168022 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.168021328572712, 0.831978671427288, 0.165466950831978 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.333333333333333, 0.666666666666667, 0.331668835845955 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.955318539341076 ] mass: 118.710000 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.911243332472405 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.821644837779570, 0.178355162220430, 0.582198161696416 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.845111606756727, 0.154888393243272, 0.087370884654888 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.643289675559140, 0.821644837779570, 0.417801838303584 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.178355162220430, 0.356710324440860, 0.417801838303584 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.154888393243272, 0.309776786486545, 0.912629115345112 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.690223213513455, 0.845111606756727, 0.912629115345112 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239031006357430 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760968993642570 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.309776786486545, 0.154888393243272, 0.087370884654888 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.845111606756727, 0.690223213513455, 0.087370884654888 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.356710324440860, 0.178355162220430, 0.582198161696416 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.821644837779570, 0.643289675559140, 0.582198161696416 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.154888393243272, 0.845111606756727, 0.912629115345112 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.178355162220430, 0.821644837779570, 0.417801838303584 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.333333333333333, 0.666666666666667, 0.088756667527595 ] mass: 14.006700 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.522956394080680, 0.477043605919321, 0.757116545869991 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.436130461001042 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.954087211838640, 0.477043605919321, 0.757116545869991 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.522956394080680, 0.045912788161360, 0.757116545869991 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.477043605919321, 0.954087211838640, 0.242883454130009 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.045912788161360, 0.522956394080680, 0.242883454130009 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.333333333333333, 0.666666666666667, 0.563869538998958 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.477043605919321, 0.522956394080680, 0.242883454130009 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 6.387401380325720, 0.000000000000000, 0.000000000000000 ] # a - [ -3.193700690162860, 5.531651859529862, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.643759030000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.044681460658924 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.668331164154045 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.831978671427288, 0.168021328572712, 0.834533049168022 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.168021328572712, 0.336042657145424, 0.165466950831978 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.663957342854576, 0.831978671427288, 0.165466950831978 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.371750668616248 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.628249331383752 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.336042657145424, 0.168021328572712, 0.834533049168022 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.831978671427288, 0.663957342854576, 0.834533049168022 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.168021328572712, 0.831978671427288, 0.165466950831978 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.333333333333333, 0.666666666666667, 0.331668835845955 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.955318539341076 ] mass: 118.710000 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.911243332472405 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.821644837779570, 0.178355162220430, 0.582198161696416 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.845111606756727, 0.154888393243272, 0.087370884654888 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.643289675559140, 0.821644837779570, 0.417801838303584 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.178355162220430, 0.356710324440860, 0.417801838303584 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.154888393243272, 0.309776786486545, 0.912629115345112 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.690223213513455, 0.845111606756727, 0.912629115345112 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239031006357430 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760968993642570 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.309776786486545, 0.154888393243272, 0.087370884654888 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.845111606756727, 0.690223213513455, 0.087370884654888 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.356710324440860, 0.178355162220430, 0.582198161696416 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.821644837779570, 0.643289675559140, 0.582198161696416 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.154888393243272, 0.845111606756727, 0.912629115345112 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.178355162220430, 0.821644837779570, 0.417801838303584 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.333333333333333, 0.666666666666667, 0.088756667527595 ] mass: 14.006700 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.522956394080680, 0.477043605919321, 0.757116545869991 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.436130461001042 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.954087211838640, 0.477043605919321, 0.757116545869991 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.522956394080680, 0.045912788161360, 0.757116545869991 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.477043605919321, 0.954087211838640, 0.242883454130009 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.045912788161360, 0.522956394080680, 0.242883454130009 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.333333333333333, 0.666666666666667, 0.563869538998958 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.477043605919321, 0.522956394080680, 0.242883454130009 ] mass: 15.999400 reduced_to: 40nac: born_effective_charge: - # 1 (Sn) - [ 4.014485298624999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.014485298625000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.851700970000000 ] - # 2 (Sn) - [ 3.251683338625000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.251683338625000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.510831819999999 ] - # 3 (Sn) - [ 4.233218200369572, 0.166781989865060, -0.411681201466199 ] - [ 0.166781989865062, 4.040634946880428, -0.237684252486822 ] - [ -1.618787310702138, -0.934607289594635, 3.224210829999999 ] - # 4 (Sn) - [ 4.374587096643420, -0.736035030545442, 0.339894751089483 ] - [ -0.736035030545464, 3.524687050606580, -0.196238326037655 ] - [ -0.167172547046609, 0.096517115038473, 3.569813420000000 ] - # 5 (Sn) - [ 3.099737027588172, -0.000000000000015, -0.000000000000004 ] - [ -0.000000000000000, 4.799537119661828, 0.392476652075309 ] - [ -0.000000000000000, -0.193034230076949, 3.569813420000000 ] - # 6 (Sn) - [ 4.374587096643407, 0.736035030545457, -0.339894751089479 ] - [ 0.736035030545464, 3.524687050606593, -0.196238326037655 ] - [ 0.167172547046609, 0.096517115038476, 3.569813420000000 ] - # 7 (Sn) - [ 3.682582008625000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.682582008625000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.267364180000000 ] - # 8 (Sn) - [ 4.233218200369576, -0.166781989865057, 0.411681201466203 ] - [ -0.166781989865062, 4.040634946880425, -0.237684252486822 ] - [ 1.618787310702138, -0.934607289594606, 3.224210829999999 ] - # 9 (Sn) - [ 3.682582008625000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.682582008625000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.267364180000000 ] - # 10 (Sn) - [ 3.672196328624999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.672196328624999, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.643026910000001 ] - # 11 (Sn) - [ 4.374587096643407, 0.736035030545457, -0.339894751089479 ] - [ 0.736035030545464, 3.524687050606593, -0.196238326037655 ] - [ 0.167172547046609, 0.096517115038476, 3.569813420000000 ] - # 12 (Sn) - [ 3.099737027588172, -0.000000000000015, -0.000000000000004 ] - [ -0.000000000000000, 4.799537119661828, 0.392476652075309 ] - [ -0.000000000000000, -0.193034230076949, 3.569813420000000 ] - # 13 (Sn) - [ 4.374587096643420, -0.736035030545442, 0.339894751089483 ] - [ -0.736035030545464, 3.524687050606580, -0.196238326037655 ] - [ -0.167172547046609, 0.096517115038473, 3.569813420000000 ] - # 14 (Sn) - [ 3.944343320135852, -0.000000000000003, -0.000000000000004 ] - [ -0.000000000000000, 4.329509827114149, 0.475368504973644 ] - [ -0.000000000000000, 1.869214579189241, 3.224210829999999 ] - # 15 (Sn) - [ 3.251683338625000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.251683338625000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.510831819999999 ] - # 16 (Sn) - [ 4.014485298624999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.014485298625000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.851700970000000 ] - # 17 (N) - [ -2.620499741375000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.620499741375000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.758037840000001 ] - # 18 (N) - [ -3.157113843125625, 0.533934296967825, -0.132408998447105 ] - [ 0.533934296967842, -2.540579622957707, 0.076446370896565 ] - [ -0.075874320799706, 0.043806059538289, -2.550572440000000 ] - # 19 (N) - [ -3.302899453228650, 0.367755479676134, -0.363060590546770 ] - [ 0.367755479676145, -2.878252002854683, 0.209613129684323 ] - [ -0.319033266263148, 0.184193942157470, -2.176521840000000 ] - # 20 (N) - [ -3.157113843125615, -0.533934296967837, 0.132408998447103 ] - [ -0.533934296967842, -2.540579622957717, 0.076446370896565 ] - [ 0.075874320799706, 0.043806059538290, -2.550572440000000 ] - # 21 (N) - [ -2.232312512873759, 0.000000000000011, 0.000000000000001 ] - [ 0.000000000000000, -3.465380953209575, -0.152892741793130 ] - [ -0.000000000000000, -0.087612119076579, -2.550572440000000 ] - # 22 (N) - [ -2.665928277667706, 0.000000000000008, 0.000000000000004 ] - [ 0.000000000000000, -3.515223178415626, -0.419226259368646 ] - [ -0.000000000000000, -0.368387884314945, -2.176521840000000 ] - # 23 (N) - [ -3.302899453228644, -0.367755479676141, 0.363060590546766 ] - [ -0.367755479676145, -2.878252002854690, 0.209613129684323 ] - [ 0.319033266263148, 0.184193942157475, -2.176521840000000 ] - # 24 (N) - [ -2.218046201375000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.218046201375000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.510196860000001 ] - # 25 (N) - [ -2.218046201375000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.218046201375000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.510196860000001 ] - # 26 (N) - [ -3.302899453228644, -0.367755479676141, 0.363060590546766 ] - [ -0.367755479676145, -2.878252002854690, 0.209613129684323 ] - [ 0.319033266263148, 0.184193942157475, -2.176521840000000 ] - # 27 (N) - [ -2.665928277667706, 0.000000000000008, 0.000000000000004 ] - [ 0.000000000000000, -3.515223178415626, -0.419226259368646 ] - [ -0.000000000000000, -0.368387884314945, -2.176521840000000 ] - # 28 (N) - [ -3.157113843125615, -0.533934296967837, 0.132408998447103 ] - [ -0.533934296967842, -2.540579622957717, 0.076446370896565 ] - [ 0.075874320799706, 0.043806059538290, -2.550572440000000 ] - # 29 (N) - [ -2.232312512873759, 0.000000000000011, 0.000000000000001 ] - [ 0.000000000000000, -3.465380953209575, -0.152892741793130 ] - [ -0.000000000000000, -0.087612119076579, -2.550572440000000 ] - # 30 (N) - [ -3.302899453228650, 0.367755479676134, -0.363060590546770 ] - [ 0.367755479676145, -2.878252002854683, 0.209613129684323 ] - [ -0.319033266263148, 0.184193942157470, -2.176521840000000 ] - # 31 (N) - [ -3.157113843125625, 0.533934296967825, -0.132408998447105 ] - [ 0.533934296967842, -2.540579622957707, 0.076446370896565 ] - [ -0.075874320799706, 0.043806059538289, -2.550572440000000 ] - # 32 (N) - [ -2.620499741375000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.620499741375000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.758037840000001 ] - # 33 (O) - [ -1.640092703065891, -0.386097880041956, 0.167924190317586 ] - [ -0.386097880041968, -2.085920133017442, -0.096951076483309 ] - [ 0.239550953925581, -0.138304807733562, -2.625571630000000 ] - # 34 (O) - [ -2.593317311375000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.593317311375000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.670934500000001 ] - # 35 (O) - [ -1.640092703065898, 0.386097880041965, -0.167924190317584 ] - [ 0.386097880041968, -2.085920133017435, -0.096951076483309 ] - [ -0.239550953925581, -0.138304807733567, -2.625571630000000 ] - # 36 (O) - [ -2.308833847993210, -0.000000000000008, -0.000000000000002 ] - [ 0.000000000000000, -1.417178988090123, 0.193902152966618 ] - [ -0.000000000000000, 0.276609615467129, -2.625571630000000 ] - # 37 (O) - [ -2.308833847993210, -0.000000000000008, -0.000000000000002 ] - [ 0.000000000000000, -1.417178988090123, 0.193902152966618 ] - [ -0.000000000000000, 0.276609615467129, -2.625571630000000 ] - # 38 (O) - [ -1.640092703065898, 0.386097880041965, -0.167924190317584 ] - [ 0.386097880041968, -2.085920133017435, -0.096951076483309 ] - [ -0.239550953925581, -0.138304807733567, -2.625571630000000 ] - # 39 (O) - [ -2.593317311375000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.593317311375000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.670934500000001 ] - # 40 (O) - [ -1.640092703065891, -0.386097880041956, 0.167924190317586 ] - [ -0.386097880041968, -2.085920133017442, -0.096951076483309 ] - [ 0.239550953925581, -0.138304807733562, -2.625571630000000 ] dielectric_constant: - [ 6.989912779999998, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 6.989912779999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.419883960000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52, 53, 54 ] - atom: 2 pair_distance: 5.88753335 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58, 59, 60 ] - atom: 3 pair_distance: 7.35768442 displacements: - 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atom: 16 pair_distance: 3.94385064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 17 pair_distance: 2.08747392 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 18 pair_distance: 7.43536472 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 211, 212, 213, 214, 215, 216 ] - atom: 29 pair_distance: 7.43536472 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 217, 218, 219, 220, 221, 222 ] - atom: 30 pair_distance: 3.80581308 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 223, 224, 225, 226, 227, 228 ] - atom: 31 pair_distance: 6.65485362 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 229, 230, 231, 232, 233, 234 ] - atom: 32 pair_distance: 3.75167230 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 235, 236, 237, 238, 239, 240 ] - atom: 33 pair_distance: 4.77128737 displacements: - 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