# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/633ff905-0cf7-4723-8f93-0bbef67ab48a/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 Ca7NbSi2N9 / P2_1/m (11) / materials id 567722](https://mdr.nims.go.jp/datasets/5590a93b-ed5e-48b7-a773-0e7b805b9930) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: N # 65 coordinates: [ 0.115782658257968, 0.400747069641939, 0.019615411795623 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.615782658257968, 0.400747069641939, 0.019615411795623 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.280197288899852, 0.750000000000000, 0.668421953081837 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.780197288899852, 0.750000000000000, 0.668421953081837 ] mass: 14.006700 reduced_to: 67 - symbol: N # 69 coordinates: [ 0.057304897140545, 0.597025582784358, 0.658393798066099 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.557304897140546, 0.597025582784358, 0.658393798066099 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.442695102859455, 0.402974417215642, 0.341606201933901 ] mass: 14.006700 reduced_to: 71 - symbol: N # 72 coordinates: [ 0.942695102859455, 0.402974417215642, 0.341606201933901 ] mass: 14.006700 reduced_to: 71 - symbol: N # 73 coordinates: [ 0.384217341742032, 0.900747069641939, 0.980384588204377 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.884217341742032, 0.900747069641939, 0.980384588204377 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.115782658257968, 0.099252930358061, 0.019615411795623 ] mass: 14.006700 reduced_to: 75 - symbol: N # 76 coordinates: [ 0.615782658257968, 0.099252930358061, 0.019615411795623 ] mass: 14.006700 reduced_to: 75nac: born_effective_charge: - # 1 (Ca) - [ 1.933832479473685, 0.076971130000000, 0.263593820526316 ] - [ 0.069691970000000, 2.584203848947369, 0.045852480000000 ] - [ 0.117233090000000, 0.012603480000000, 2.689104328947368 ] - # 2 (Ca) - [ 2.439923029473685, 0.221131220000000, 0.135390400526316 ] - [ 0.116660100000000, 2.807507888947369, 0.005547660000000 ] - [ -0.046957190000000, 0.116050210000000, 1.931760638947368 ] - # 3 (Ca) - [ 2.820570059473685, 0.000000000000000, -0.446153779473684 ] - [ 0.000000000000000, 1.808126258947369, 0.000000000000000 ] - [ -0.293386460000000, 0.000000000000000, 2.459977178947368 ] - # 4 (Ca) - [ 1.933832479473685, -0.076971130000000, 0.263593820526316 ] - [ -0.069691970000000, 2.584203848947369, -0.045852480000000 ] - [ 0.117233090000000, -0.012603480000000, 2.689104328947368 ] - # 5 (Ca) - [ 2.439923029473685, -0.221131220000000, 0.135390400526316 ] - [ -0.116660100000000, 2.807507888947369, -0.005547660000000 ] - [ -0.046957190000000, -0.116050210000000, 1.931760638947368 ] - # 6 (Ca) - [ 2.746870779473685, -0.007084680000000, -0.125131539473684 ] - [ 0.045007040000000, 2.527396978947368, 0.036953220000000 ] - [ 0.245150720000000, 0.047184550000000, 2.356009758947368 ] - # 7 (Ca) - [ 2.746870779473685, 0.007084680000000, -0.125131539473684 ] - [ -0.045007040000000, 2.527396978947368, -0.036953220000000 ] - [ 0.245150720000000, -0.047184550000000, 2.356009758947368 ] - # 8 (Ca) - [ 2.746870779473685, -0.007084680000000, -0.125131539473684 ] - [ 0.045007040000000, 2.527396978947368, 0.036953220000000 ] - [ 0.245150720000000, 0.047184550000000, 2.356009758947368 ] - # 9 (Ca) - [ 2.439923029473685, -0.221131220000000, 0.135390400526316 ] - [ -0.116660100000000, 2.807507888947369, -0.005547660000000 ] - [ -0.046957190000000, -0.116050210000000, 1.931760638947368 ] - # 10 (Ca) - [ 2.746870779473685, 0.007084680000000, -0.125131539473684 ] - [ -0.045007040000000, 2.527396978947368, -0.036953220000000 ] - [ 0.245150720000000, -0.047184550000000, 2.356009758947368 ] - # 11 (Ca) - [ 2.439923029473685, 0.221131220000000, 0.135390400526316 ] - [ 0.116660100000000, 2.807507888947369, 0.005547660000000 ] - [ -0.046957190000000, 0.116050210000000, 1.931760638947368 ] - # 12 (Ca) - [ 1.933832479473685, 0.076971130000000, 0.263593820526316 ] - [ 0.069691970000000, 2.584203848947369, 0.045852480000000 ] - [ 0.117233090000000, 0.012603480000000, 2.689104328947368 ] - # 13 (Ca) - [ 2.820570059473685, 0.000000000000000, -0.446153779473684 ] - [ 0.000000000000000, 1.808126258947369, 0.000000000000000 ] - [ -0.293386460000000, 0.000000000000000, 2.459977178947368 ] - # 14 (Ca) - [ 1.933832479473685, -0.076971130000000, 0.263593820526316 ] - [ -0.069691970000000, 2.584203848947369, -0.045852480000000 ] - [ 0.117233090000000, -0.012603480000000, 2.689104328947368 ] - # 15 (Nb) - [ 3.433548419473685, 0.000000000000000, -0.950657399473684 ] - [ 0.000000000000000, 4.704370958947369, 0.000000000000000 ] - [ -0.935916630000000, 0.000000000000000, 3.182041838947368 ] - # 16 (Nb) - [ 3.433548419473685, 0.000000000000000, -0.950657399473684 ] - [ 0.000000000000000, 4.704370958947369, 0.000000000000000 ] - [ -0.935916630000000, 0.000000000000000, 3.182041838947368 ] - # 17 (Si) - [ 2.253976539473685, 0.000000000000000, -0.710007759473684 ] - [ 0.000000000000000, 2.749651618947369, 0.000000000000000 ] - [ -0.888765380000000, 0.000000000000000, 2.983894868947368 ] - # 18 (Si) - [ 2.220121729473684, 0.000000000000000, -0.778523779473684 ] - [ 0.000000000000000, 1.877005128947368, 0.000000000000000 ] - [ -0.878884040000000, 0.000000000000000, 3.220222028947368 ] - # 19 (Si) - [ 2.253976539473685, 0.000000000000000, -0.710007759473684 ] - [ 0.000000000000000, 2.749651618947369, 0.000000000000000 ] - [ -0.888765380000000, 0.000000000000000, 2.983894868947368 ] - # 20 (Si) - [ 2.220121729473684, 0.000000000000000, -0.778523779473684 ] - [ 0.000000000000000, 1.877005128947368, 0.000000000000000 ] - [ -0.878884040000000, 0.000000000000000, 3.220222028947368 ] - # 21 (N) - [ -2.590986770526316, 0.365675870000000, 0.305141830526316 ] - [ 0.369099740000000, -3.195195451052631, -0.490254520000000 ] - [ 0.206993660000000, -0.402668100000000, -3.054547221052632 ] - # 22 (N) - [ -2.998732570526315, 0.000000000000000, 0.127815880526316 ] - [ 0.000000000000000, -2.389209591052631, 0.000000000000000 ] - [ 0.354162570000000, 0.000000000000000, -3.209129511052632 ] - # 23 (N) - [ -2.991389550526315, 0.710783340000000, 0.712484890526316 ] - [ 0.814998610000000, -3.730777581052631, -0.606011400000000 ] - [ 0.510638480000000, -0.439261760000000, -2.359381601052632 ] - # 24 (N) - [ -2.075059190526316, -0.083640870000000, 0.497426560526316 ] - [ -0.223924980000000, -3.316830501052631, -0.145863500000000 ] - [ 0.500510150000000, -0.117925860000000, -3.166895011052632 ] - # 25 (N) - [ -3.568250450526315, 0.000000000000000, -1.078802199473684 ] - [ 0.000000000000000, -1.969262741052632, 0.000000000000000 ] - [ -0.667210400000000, 0.000000000000000, -2.206265401052632 ] - # 26 (N) - [ -3.087615280526316, 0.000000000000000, 0.258517110526316 ] - [ 0.000000000000000, -2.133292001052631, 0.000000000000000 ] - [ 0.242862520000000, 0.000000000000000, -3.222842791052632 ] - # 27 (N) - [ -2.075059190526316, 0.083640870000000, 0.497426560526316 ] - [ 0.223924980000000, -3.316830501052631, 0.145863500000000 ] - [ 0.500510150000000, 0.117925860000000, -3.166895011052632 ] - # 28 (N) - [ -2.075059190526316, -0.083640870000000, 0.497426560526316 ] - [ -0.223924980000000, -3.316830501052631, -0.145863500000000 ] - [ 0.500510150000000, -0.117925860000000, -3.166895011052632 ] - # 29 (N) - [ -3.087615280526316, 0.000000000000000, 0.258517110526316 ] - [ 0.000000000000000, -2.133292001052631, 0.000000000000000 ] - [ 0.242862520000000, 0.000000000000000, -3.222842791052632 ] - # 30 (N) - [ -2.991389550526315, 0.710783340000000, 0.712484890526316 ] - [ 0.814998610000000, -3.730777581052631, -0.606011400000000 ] - [ 0.510638480000000, -0.439261760000000, -2.359381601052632 ] - # 31 (N) - [ -2.998732570526315, 0.000000000000000, 0.127815880526316 ] - [ 0.000000000000000, -2.389209591052631, 0.000000000000000 ] - [ 0.354162570000000, 0.000000000000000, -3.209129511052632 ] - # 32 (N) - [ -2.075059190526316, 0.083640870000000, 0.497426560526316 ] - [ 0.223924980000000, -3.316830501052631, 0.145863500000000 ] - [ 0.500510150000000, 0.117925860000000, -3.166895011052632 ] - # 33 (N) - [ -2.590986770526316, 0.365675870000000, 0.305141830526316 ] - [ 0.369099740000000, -3.195195451052631, -0.490254520000000 ] - [ 0.206993660000000, -0.402668100000000, -3.054547221052632 ] - # 34 (N) - [ -3.568250450526315, 0.000000000000000, -1.078802199473684 ] - [ 0.000000000000000, -1.969262741052632, 0.000000000000000 ] - [ -0.667210400000000, 0.000000000000000, -2.206265401052632 ] - # 35 (N) - [ -2.991389550526315, -0.710783340000000, 0.712484890526316 ] - [ -0.814998610000000, -3.730777581052631, 0.606011400000000 ] - [ 0.510638480000000, 0.439261760000000, -2.359381601052632 ] - # 36 (N) - [ -2.991389550526315, -0.710783340000000, 0.712484890526316 ] - [ -0.814998610000000, -3.730777581052631, 0.606011400000000 ] - [ 0.510638480000000, 0.439261760000000, -2.359381601052632 ] - # 37 (N) - [ -2.590986770526316, -0.365675870000000, 0.305141830526316 ] - [ -0.369099740000000, -3.195195451052631, 0.490254520000000 ] - [ 0.206993660000000, 0.402668100000000, -3.054547221052632 ] - # 38 (N) - [ -2.590986770526316, -0.365675870000000, 0.305141830526316 ] - [ -0.369099740000000, -3.195195451052631, 0.490254520000000 ] - [ 0.206993660000000, 0.402668100000000, -3.054547221052632 ] dielectric_constant: - [ 5.780544350000000, 0.000000000000000, -0.220782160000000 ] - [ 0.000000000000000, 6.273342220000000, 0.000000000000000 ] - [ -0.220725150000000, 0.000000000000000, 5.780394030000000 ] 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 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 2 pair_distance: 5.98913181 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 97, 98, 99, 100, 101, 102 ] - atom: 5 pair_distance: 4.93906551 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 6 pair_distance: 5.83575778 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 7 pair_distance: 5.79076564 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 8 pair_distance: 7.81308329 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 121, 122, 123, 124, 125, 126 ] - atom: 9 pair_distance: 5.11048651 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 127, 128, 129, 130, 131, 132 ] - atom: 10 pair_distance: 6.14379167 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 11 pair_distance: 5.21377595 displacements: - 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[ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 187, 188, 189, 190, 191, 192 ] - atom: 20 pair_distance: 3.27776667 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 193, 194, 195, 196, 197, 198 ] - atom: 21 pair_distance: 3.63294496 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 199, 200, 201, 202, 203, 204 ] - atom: 22 pair_distance: 4.98270938 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 205, 206, 207, 208, 209, 210 ] - atom: 23 pair_distance: 3.24684770 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0003684734880500, 0.0000000000000000, 0.0099932090585860 ] - [ 0.0003684734880500, 0.0000000000000000, -0.0099932090585860 ] displacement_ids: [ 211, 212, 213, 214, 215, 216 ] - 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