# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da570b8f-8377-4325-8513-44b35716bb0f/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 [Ab-initio phonon calculation for Rb3BiSe3 / P2_13 (198) / materials id 29168](https://mdr.nims.go.jp/datasets/c5b5fc1a-9765-4b08-b990-8f25c751e698) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.136287019999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.136287019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.136287019999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.218305120000000, 0.608855520000000, 0.497872340000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.497872340000000, 0.218305120000000, 0.608855520000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.608855520000000, 0.497872340000000, 0.218305120000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.891144480000000, 0.502127660000000, 0.718305120000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.997872340000000, 0.281694880000000, 0.391144480000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.391144480000000, 0.997872340000000, 0.281694880000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.002127660000000, 0.781694880000000, 0.108855520000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.502127660000000, 0.718305120000000, 0.891144480000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.108855520000000, 0.002127660000000, 0.781694880000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.718305120000000, 0.891144480000000, 0.502127660000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.781694880000000, 0.108855520000000, 0.002127660000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.281694880000000, 0.391144480000000, 0.997872340000000 ] mass: 78.960000 - symbol: Rb # 13 coordinates: [ 0.321694560000000, 0.321694560000000, 0.321694560000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.178305440000000, 0.678305440000000, 0.821694560000000 ] mass: 85.467800 - symbol: Rb # 15 coordinates: [ 0.821694560000000, 0.178305440000000, 0.678305440000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ 0.678305440000000, 0.821694560000000, 0.178305440000000 ] mass: 85.467800 - symbol: Rb # 17 coordinates: [ 0.571707210000000, 0.571707210000000, 0.571707210000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.928292790000000, 0.428292790000000, 0.071707210000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.071707210000000, 0.928292790000000, 0.428292790000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.428292790000000, 0.071707210000000, 0.928292790000000 ] mass: 85.467800 - symbol: Rb # 21 coordinates: [ 0.813187400000000, 0.813187400000000, 0.813187400000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.686812600000000, 0.186812600000000, 0.313187400000000 ] mass: 85.467800 - symbol: Rb # 23 coordinates: [ 0.313187400000000, 0.686812600000000, 0.186812600000000 ] mass: 85.467800 - symbol: Rb # 24 coordinates: [ 0.186812600000000, 0.313187400000000, 0.686812600000000 ] mass: 85.467800 - symbol: Bi # 25 coordinates: [ 0.032533500000000, 0.032533500000000, 0.032533500000000 ] mass: 208.980400 - symbol: Bi # 26 coordinates: [ 0.467466500000000, 0.967466500000000, 0.532533500000000 ] mass: 208.980400 - symbol: Bi # 27 coordinates: [ 0.532533500000000, 0.467466500000000, 0.967466500000000 ] mass: 208.980400 - symbol: Bi # 28 coordinates: [ 0.967466500000000, 0.532533500000000, 0.467466500000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.098655454213845, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.098655454213845, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.098655454213845 ] # c*unit_cell: lattice: - [ 10.136287019999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.136287019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.136287019999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.218305120000000, 0.608855520000000, 0.497872340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.497872340000000, 0.218305120000000, 0.608855520000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.608855520000000, 0.497872340000000, 0.218305120000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.891144480000000, 0.502127660000000, 0.718305120000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.997872340000000, 0.281694880000000, 0.391144480000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.391144480000000, 0.997872340000000, 0.281694880000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.002127660000000, 0.781694880000000, 0.108855520000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.502127660000000, 0.718305120000000, 0.891144480000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.108855520000000, 0.002127660000000, 0.781694880000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.718305120000000, 0.891144480000000, 0.502127660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.781694880000000, 0.108855520000000, 0.002127660000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.281694880000000, 0.391144480000000, 0.997872340000000 ] mass: 78.960000 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.321694560000000, 0.321694560000000, 0.321694560000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.178305440000000, 0.678305440000000, 0.821694560000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.821694560000000, 0.178305440000000, 0.678305440000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.678305440000000, 0.821694560000000, 0.178305440000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.571707210000000, 0.571707210000000, 0.571707210000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.928292790000000, 0.428292790000000, 0.071707210000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.071707210000000, 0.928292790000000, 0.428292790000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.428292790000000, 0.071707210000000, 0.928292790000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.813187400000000, 0.813187400000000, 0.813187400000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.686812600000000, 0.186812600000000, 0.313187400000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.313187400000000, 0.686812600000000, 0.186812600000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.186812600000000, 0.313187400000000, 0.686812600000000 ] mass: 85.467800 reduced_to: 24 - symbol: Bi # 25 coordinates: [ 0.032533500000000, 0.032533500000000, 0.032533500000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.467466500000000, 0.967466500000000, 0.532533500000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.532533500000000, 0.467466500000000, 0.967466500000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.967466500000000, 0.532533500000000, 0.467466500000000 ] mass: 208.980400 reduced_to: 28supercell: lattice: - [ 10.136287019999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.136287019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.136287019999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.218305120000000, 0.608855520000000, 0.497872340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.497872340000000, 0.218305120000000, 0.608855520000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.608855520000000, 0.497872340000000, 0.218305120000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.891144480000000, 0.502127660000000, 0.718305120000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.997872340000000, 0.281694880000000, 0.391144480000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.391144480000000, 0.997872340000000, 0.281694880000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.002127660000000, 0.781694880000000, 0.108855520000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.502127660000000, 0.718305120000000, 0.891144480000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.108855520000000, 0.002127660000000, 0.781694880000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.718305120000000, 0.891144480000000, 0.502127660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.781694880000000, 0.108855520000000, 0.002127660000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.281694880000000, 0.391144480000000, 0.997872340000000 ] mass: 78.960000 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.321694560000000, 0.321694560000000, 0.321694560000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.178305440000000, 0.678305440000000, 0.821694560000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.821694560000000, 0.178305440000000, 0.678305440000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.678305440000000, 0.821694560000000, 0.178305440000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.571707210000000, 0.571707210000000, 0.571707210000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.928292790000000, 0.428292790000000, 0.071707210000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.071707210000000, 0.928292790000000, 0.428292790000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.428292790000000, 0.071707210000000, 0.928292790000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.813187400000000, 0.813187400000000, 0.813187400000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.686812600000000, 0.186812600000000, 0.313187400000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.313187400000000, 0.686812600000000, 0.186812600000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.186812600000000, 0.313187400000000, 0.686812600000000 ] mass: 85.467800 reduced_to: 24 - symbol: Bi # 25 coordinates: [ 0.032533500000000, 0.032533500000000, 0.032533500000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.467466500000000, 0.967466500000000, 0.532533500000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.532533500000000, 0.467466500000000, 0.967466500000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.967466500000000, 0.532533500000000, 0.467466500000000 ] mass: 208.980400 reduced_to: 28born_effective_charge:- # 1 (Se) - [ -2.665855370000000, -0.348563310000000, -0.047381450000000 ] - [ -0.738249750000000, -1.546129060000000, 0.012208130000000 ] - [ 0.084258790000000, 0.000973120000000, -1.279425370000000 ]- # 2 (Se) - [ -1.279425370000000, 0.084258790000000, 0.000973120000000 ] - [ -0.047381450000000, -2.665855370000000, -0.348563310000000 ] - [ 0.012208130000000, -0.738249750000000, -1.546129060000000 ]- # 3 (Se) - [ -1.546129060000000, 0.012208130000000, -0.738249750000000 ] - [ 0.000973120000000, -1.279425370000000, 0.084258790000000 ] - [ -0.348563310000000, -0.047381450000000, -2.665855370000000 ]- # 4 (Se) - [ -1.546129060000000, 0.012208130000000, 0.738249750000000 ] - [ 0.000973120000000, -1.279425370000000, -0.084258790000000 ] - [ 0.348563310000000, 0.047381450000000, -2.665855370000000 ]- # 5 (Se) - [ -1.279425370000000, -0.084258790000000, -0.000973120000000 ] - [ 0.047381450000000, -2.665855370000000, -0.348563310000000 ] - [ -0.012208130000000, -0.738249750000000, -1.546129060000000 ]- # 6 (Se) - [ -1.546129060000000, -0.012208130000000, -0.738249750000000 ] - [ -0.000973120000000, -1.279425370000000, -0.084258790000000 ] - [ -0.348563310000000, 0.047381450000000, -2.665855370000000 ]- # 7 (Se) - [ -1.279425370000000, 0.084258790000000, -0.000973120000000 ] - [ -0.047381450000000, -2.665855370000000, 0.348563310000000 ] - [ -0.012208130000000, 0.738249750000000, -1.546129060000000 ]- # 8 (Se) - [ -1.279425370000000, -0.084258790000000, 0.000973120000000 ] - [ 0.047381450000000, -2.665855370000000, 0.348563310000000 ] - [ 0.012208130000000, 0.738249750000000, -1.546129060000000 ]- # 9 (Se) - [ -1.546129060000000, -0.012208130000000, 0.738249750000000 ] - [ -0.000973120000000, -1.279425370000000, 0.084258790000000 ] - [ 0.348563310000000, -0.047381450000000, -2.665855370000000 ]- # 10 (Se) - [ -2.665855370000000, 0.348563310000000, 0.047381450000000 ] - [ 0.738249750000000, -1.546129060000000, 0.012208130000000 ] - [ -0.084258790000000, 0.000973120000000, -1.279425370000000 ]- # 11 (Se) - [ -2.665855370000000, 0.348563310000000, -0.047381450000000 ] - [ 0.738249750000000, -1.546129060000000, -0.012208130000000 ] - [ 0.084258790000000, -0.000973120000000, -1.279425370000000 ]- # 12 (Se) - [ -2.665855370000000, -0.348563310000000, 0.047381450000000 ] - [ -0.738249750000000, -1.546129060000000, -0.012208130000000 ] - [ -0.084258790000000, -0.000973120000000, -1.279425370000000 ]- # 13 (Rb) - [ 1.054447940000000, -0.195366770000000, -0.240545500000000 ] - [ -0.240545500000000, 1.054447940000000, -0.195366770000000 ] - [ -0.195366770000000, -0.240545500000000, 1.054447940000000 ]- # 14 (Rb) - [ 1.054447940000000, -0.195366770000000, 0.240545500000000 ] - [ -0.240545500000000, 1.054447940000000, 0.195366770000000 ] - [ 0.195366770000000, 0.240545500000000, 1.054447940000000 ]- # 15 (Rb) - [ 1.054447940000000, 0.195366770000000, 0.240545500000000 ] - [ 0.240545500000000, 1.054447940000000, -0.195366770000000 ] - [ 0.195366770000000, -0.240545500000000, 1.054447940000000 ]- # 16 (Rb) - [ 1.054447940000000, 0.195366770000000, -0.240545500000000 ] - [ 0.240545500000000, 1.054447940000000, 0.195366770000000 ] - [ -0.195366770000000, 0.240545500000000, 1.054447940000000 ]- # 17 (Rb) - [ 1.387722300000000, -0.068624200000000, 0.152845360000000 ] - [ 0.152845360000000, 1.387722300000000, -0.068624200000000 ] - [ -0.068624210000000, 0.152845360000000, 1.387722300000000 ]- # 18 (Rb) - [ 1.387722300000000, -0.068624200000000, -0.152845360000000 ] - [ 0.152845360000000, 1.387722300000000, 0.068624200000000 ] - [ 0.068624210000000, -0.152845360000000, 1.387722300000000 ]- # 19 (Rb) - [ 1.387722300000000, 0.068624200000000, -0.152845360000000 ] - [ -0.152845360000000, 1.387722300000000, -0.068624200000000 ] - [ 0.068624210000000, 0.152845360000000, 1.387722300000000 ]- # 20 (Rb) - [ 1.387722300000000, 0.068624200000000, 0.152845360000000 ] - [ -0.152845360000000, 1.387722300000000, 0.068624200000000 ] - [ -0.068624210000000, -0.152845360000000, 1.387722300000000 ]- # 21 (Rb) - [ 1.072532640000000, 0.064167710000000, 0.253838790000000 ] - [ 0.253838790000000, 1.072532640000000, 0.064167710000000 ] - [ 0.064167710000000, 0.253838790000000, 1.072532640000000 ]- # 22 (Rb) - [ 1.072532640000000, 0.064167710000000, -0.253838790000000 ] - [ 0.253838790000000, 1.072532640000000, -0.064167710000000 ] - [ -0.064167710000000, -0.253838790000000, 1.072532640000000 ]- # 23 (Rb) - [ 1.072532640000000, -0.064167710000000, -0.253838790000000 ] - [ -0.253838790000000, 1.072532640000000, 0.064167710000000 ] - [ -0.064167710000000, 0.253838790000000, 1.072532640000000 ]- # 24 (Rb) - [ 1.072532640000000, -0.064167710000000, 0.253838790000000 ] - [ -0.253838790000000, 1.072532640000000, -0.064167710000000 ] - [ 0.064167710000000, -0.253838790000000, 1.072532640000000 ]- # 25 (Bi) - [ 1.976706930000000, -0.370984890000000, -0.547505960000000 ] - [ -0.547505950000000, 1.976706930000000, -0.370984890000000 ] - [ -0.370984890000000, -0.547505950000000, 1.976706930000000 ]- # 26 (Bi) - [ 1.976706930000000, -0.370984890000000, 0.547505960000000 ] - [ -0.547505950000000, 1.976706930000000, 0.370984890000000 ] - [ 0.370984890000000, 0.547505950000000, 1.976706930000000 ]- # 27 (Bi) - [ 1.976706930000000, 0.370984890000000, 0.547505960000000 ] - [ 0.547505950000000, 1.976706930000000, -0.370984890000000 ] - [ 0.370984890000000, -0.547505950000000, 1.976706930000000 ]- # 28 (Bi) - [ 1.976706930000000, 0.370984890000000, -0.547505960000000 ] - [ 0.547505950000000, 1.976706930000000, 0.370984890000000 ] - [ -0.370984890000000, 0.547505950000000, 1.976706930000000 ]dielectric_constant: - [ 4.524132860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.524132860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.524132860000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0662613500000000, -0.0152125400000000, -0.0023463600000000 ] - [ 0.0006789400000000, -0.0002861900000000, 0.0001736700000000 ] - [ 0.0016856500000000, -0.0004220200000000, -0.0002975300000000 ] - [ 0.0031578700000000, 0.0013996300000000, -0.0079840300000000 ] - [ -0.0021867900000000, 0.0079857700000000, 0.0016224300000000 ] - [ 0.0002529400000000, 0.0009384000000000, -0.0002879000000000 ] - [ -0.0005627400000000, -0.0002853800000000, 0.0002612700000000 ] - [ 0.0009402700000000, -0.0005641900000000, 0.0006822700000000 ] - [ -0.0005422200000000, -0.0000375600000000, 0.0005606400000000 ] - [ 0.0023397400000000, -0.0001347300000000, -0.0002682000000000 ] - [ 0.0005341500000000, 0.0003632000000000, -0.0000560500000000 ] - [ -0.0002033400000000, -0.0003094100000000, -0.0000235300000000 ] - [ 0.0012253200000000, 0.0004968100000000, 0.0002722300000000 ] - [ 0.0016436200000000, -0.0003901600000000, -0.0020852400000000 ] - [ -0.0006215400000000, -0.0008013900000000, 0.0001112000000000 ] - [ -0.0007668100000000, -0.0000087900000000, 0.0000488800000000 ] - [ -0.0016638000000000, 0.0001425200000000, -0.0001847900000000 ] - [ -0.0001015400000000, -0.0001542700000000, 0.0000657500000000 ] - [ 0.0020163500000000, -0.0024234000000000, 0.0002882200000000 ] - [ -0.0001278900000000, 0.0000740800000000, -0.0001287400000000 ] - [ -0.0004698400000000, 0.0006551100000000, 0.0001824200000000 ] - [ -0.0011362100000000, -0.0001946100000000, 0.0000260900000000 ] - [ 0.0008994500000000, 0.0004911100000000, -0.0010513100000000 ] - [ 0.0020291800000000, 0.0010149200000000, -0.0002721200000000 ] - [ 0.0001291500000000, -0.0001793600000000, -0.0006851200000000 ] - [ -0.0019532300000000, -0.0016769700000000, -0.0000247700000000 ] - [ -0.0005626100000000, 0.0009671200000000, -0.0002655200000000 ] - [ 0.0596272700000000, 0.0085522800000000, 0.0116661700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0682663000000000, 0.0160768100000000, 0.0028130000000000 ] - [ -0.0005694000000000, -0.0000363300000000, -0.0001664400000000 ] - [ -0.0016853500000000, 0.0005328200000000, -0.0000473500000000 ] - [ -0.0031752300000000, -0.0015253100000000, 0.0077083800000000 ] - [ 0.0023380300000000, -0.0077066300000000, -0.0016380600000000 ] - 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