# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4922a9f1-dd92-488f-a917-27f61dd7f4b0/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 K(SnSe2)2 / Cm (8) / materials id 28769](https://mdr.nims.go.jp/datasets/a55af975-e519-435a-8f94-de8225051c55) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.220546230000000, -9.435135910000000, 0.002154855000000 ] # a - [ 3.220546230000000, 9.435135910000000, 0.002154855000000 ] # b - [ -0.708457830000000, 0.000000000000000, 7.383860980000000 ] # c points: - symbol: K # 1 coordinates: [ 0.962431190000000, 0.647252870000000, 0.963326920000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.647252870000000, 0.962431190000000, 0.963326920000000 ] mass: 39.098300 - symbol: Se # 3 coordinates: [ 0.897370150000000, 0.526148170000000, 0.468602410000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.526148170000000, 0.897370150000000, 0.468602410000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.642848850000000, 0.642848850000000, 0.117292120000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.037545560000000, 0.236126020000000, 0.341769790000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.625320190000000, 0.625320190000000, 0.670617880000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.461345990000000, 0.136432790000000, 0.881800220000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.136432790000000, 0.461345990000000, 0.881800220000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.236126020000000, 0.037545560000000, 0.341769790000000 ] mass: 78.960000 - symbol: Sn # 11 coordinates: [ 0.411868380000000, 0.411868380000000, 0.371288450000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.144497080000000, 0.521275780000000, 0.556856940000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.521275780000000, 0.144497080000000, 0.556856940000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.302536950000000, 0.302536950000000, 0.872689000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.155243200233352, -0.052993407277797, 0.014895088227890 ] # a* - [ 0.155243200233352, 0.052993407277797, 0.014895088227890 ] # b* - [ -0.000090610207084, 0.000000000000000, 0.135421808346304 ] # c*unit_cell: lattice: - [ 6.441092460000000, 0.000000000000000, 0.004309710000000 ] # a - [ 0.000000000000000, 18.870271819999999, 0.000000000000000 ] # b - [ -0.708457830000000, 0.000000000000000, 7.383860980000000 ] # c points: - symbol: K # 1 coordinates: [ 0.304842030000000, 0.342410840000000, 0.963326920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.804842030000000, 0.157589160000000, 0.963326920000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.804842030000000, 0.842410840000000, 0.963326920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.304842030000000, 0.657589160000000, 0.963326920000000 ] mass: 39.098300 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.211759160000000, 0.314389010000000, 0.468602410000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.711759160000000, 0.185610990000000, 0.468602410000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.142848850000000, 0.500000000000000, 0.117292120000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.136835790000000, 0.099290230000000, 0.341769790000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.125320190000000, 0.500000000000000, 0.670617880000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.798889390000000, 0.337543400000000, 0.881800220000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.298889390000000, 0.162456600000000, 0.881800220000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.636835790000000, 0.400709770000000, 0.341769790000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.711759160000000, 0.814389010000000, 0.468602410000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 14 coordinates: [ 0.211759160000000, 0.685610990000000, 0.468602410000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 15 coordinates: [ 0.642848850000000, 0.000000000000000, 0.117292120000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 16 coordinates: [ 0.636835790000000, 0.599290230000000, 0.341769790000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 17 coordinates: [ 0.625320190000000, 0.000000000000000, 0.670617880000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.298889390000000, 0.837543400000000, 0.881800220000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.798889390000000, 0.662456600000000, 0.881800220000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.136835790000000, 0.900709770000000, 0.341769790000000 ] mass: 78.960000 reduced_to: 12 - symbol: Sn # 21 coordinates: [ 0.911868380000000, 0.500000000000000, 0.371288450000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.332886430000000, 0.188389350000000, 0.556856940000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.832886430000000, 0.311610650000000, 0.556856940000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.802536950000000, 0.500000000000000, 0.872689000000000 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.411868380000000, 0.000000000000000, 0.371288450000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 26 coordinates: [ 0.832886430000000, 0.688389350000000, 0.556856940000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 27 coordinates: [ 0.332886430000000, 0.811610650000000, 0.556856940000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 28 coordinates: [ 0.302536950000000, 0.000000000000000, 0.872689000000000 ] mass: 118.710000 reduced_to: 24supercell: lattice: - [ 12.882184920000000, 0.000000000000000, 0.008619420000000 ] # a - [ 0.000000000000000, 18.870271819999999, 0.000000000000000 ] # b - [ -1.416915660000000, 0.000000000000000, 14.767721959999999 ] # c points: - symbol: K # 1 coordinates: [ 0.152421015000000, 0.342410840000000, 0.481663460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.652421015000000, 0.342410840000000, 0.481663460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.152421015000000, 0.342410840000000, 0.981663460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.652421015000000, 0.342410840000000, 0.981663460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.402421015000000, 0.157589160000000, 0.481663460000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.902421015000000, 0.157589160000000, 0.481663460000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.402421015000000, 0.157589160000000, 0.981663460000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.902421015000000, 0.157589160000000, 0.981663460000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.402421015000000, 0.842410840000000, 0.481663460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.902421015000000, 0.842410840000000, 0.481663460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.402421015000000, 0.842410840000000, 0.981663460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.902421015000000, 0.842410840000000, 0.981663460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.152421015000000, 0.657589160000000, 0.481663460000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 14 coordinates: [ 0.652421015000000, 0.657589160000000, 0.481663460000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 15 coordinates: [ 0.152421015000000, 0.657589160000000, 0.981663460000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 16 coordinates: [ 0.652421015000000, 0.657589160000000, 0.981663460000000 ] mass: 39.098300 reduced_to: 5 - symbol: Se # 17 coordinates: [ 0.105879580000000, 0.314389010000000, 0.234301205000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.605879580000000, 0.314389010000000, 0.234301205000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.105879580000000, 0.314389010000000, 0.734301205000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.605879580000000, 0.314389010000000, 0.734301205000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.355879580000000, 0.185610990000000, 0.234301205000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.855879580000000, 0.185610990000000, 0.234301205000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.355879580000000, 0.185610990000000, 0.734301205000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.855879580000000, 0.185610990000000, 0.734301205000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.071424425000000, 0.500000000000000, 0.058646060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.571424425000000, 0.500000000000000, 0.058646060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.071424425000000, 0.500000000000000, 0.558646060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.571424425000000, 0.500000000000000, 0.558646060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.068417895000000, 0.099290230000000, 0.170884895000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.568417895000000, 0.099290230000000, 0.170884895000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.068417895000000, 0.099290230000000, 0.670884895000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.568417895000000, 0.099290230000000, 0.670884895000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.062660095000000, 0.500000000000000, 0.335308940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.562660095000000, 0.500000000000000, 0.335308940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.062660095000000, 0.500000000000000, 0.835308940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.562660095000000, 0.500000000000000, 0.835308940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.399444695000000, 0.337543400000000, 0.440900110000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.899444695000000, 0.337543400000000, 0.440900110000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.399444695000000, 0.337543400000000, 0.940900110000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.899444695000000, 0.337543400000000, 0.940900110000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.149444695000000, 0.162456600000000, 0.440900110000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.649444695000000, 0.162456600000000, 0.440900110000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.149444695000000, 0.162456600000000, 0.940900110000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.649444695000000, 0.162456600000000, 0.940900110000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.318417895000000, 0.400709770000000, 0.170884895000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.818417895000000, 0.400709770000000, 0.170884895000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.318417895000000, 0.400709770000000, 0.670884895000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.818417895000000, 0.400709770000000, 0.670884895000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.355879580000000, 0.814389010000000, 0.234301205000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 50 coordinates: [ 0.855879580000000, 0.814389010000000, 0.234301205000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 51 coordinates: [ 0.355879580000000, 0.814389010000000, 0.734301205000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 52 coordinates: [ 0.855879580000000, 0.814389010000000, 0.734301205000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 53 coordinates: [ 0.105879580000000, 0.685610990000000, 0.234301205000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 54 coordinates: [ 0.605879580000000, 0.685610990000000, 0.234301205000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 55 coordinates: [ 0.105879580000000, 0.685610990000000, 0.734301205000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 56 coordinates: [ 0.605879580000000, 0.685610990000000, 0.734301205000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 57 coordinates: [ 0.321424425000000, 0.000000000000000, 0.058646060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 58 coordinates: [ 0.821424425000000, 0.000000000000000, 0.058646060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 59 coordinates: [ 0.321424425000000, 0.000000000000000, 0.558646060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 60 coordinates: [ 0.821424425000000, 0.000000000000000, 0.558646060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 61 coordinates: [ 0.318417895000000, 0.599290230000000, 0.170884895000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 62 coordinates: [ 0.818417895000000, 0.599290230000000, 0.170884895000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 63 coordinates: [ 0.318417895000000, 0.599290230000000, 0.670884895000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 64 coordinates: [ 0.818417895000000, 0.599290230000000, 0.670884895000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 65 coordinates: [ 0.312660095000000, 0.000000000000000, 0.335308940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.812660095000000, 0.000000000000000, 0.335308940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.312660095000000, 0.000000000000000, 0.835308940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.812660095000000, 0.000000000000000, 0.835308940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.149444695000000, 0.837543400000000, 0.440900110000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.649444695000000, 0.837543400000000, 0.440900110000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 71 coordinates: [ 0.149444695000000, 0.837543400000000, 0.940900110000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 72 coordinates: [ 0.649444695000000, 0.837543400000000, 0.940900110000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 73 coordinates: [ 0.399444695000000, 0.662456600000000, 0.440900110000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.899444695000000, 0.662456600000000, 0.440900110000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.399444695000000, 0.662456600000000, 0.940900110000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.899444695000000, 0.662456600000000, 0.940900110000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.068417895000000, 0.900709770000000, 0.170884895000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 78 coordinates: [ 0.568417895000000, 0.900709770000000, 0.170884895000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 79 coordinates: [ 0.068417895000000, 0.900709770000000, 0.670884895000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 80 coordinates: [ 0.568417895000000, 0.900709770000000, 0.670884895000000 ] mass: 78.960000 reduced_to: 45 - symbol: Sn # 81 coordinates: [ 0.455934190000000, 0.500000000000000, 0.185644225000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 82 coordinates: [ 0.955934190000000, 0.500000000000000, 0.185644225000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 83 coordinates: [ 0.455934190000000, 0.500000000000000, 0.685644225000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 84 coordinates: [ 0.955934190000000, 0.500000000000000, 0.685644225000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 85 coordinates: [ 0.166443215000000, 0.188389350000000, 0.278428470000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.666443215000000, 0.188389350000000, 0.278428470000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 87 coordinates: [ 0.166443215000000, 0.188389350000000, 0.778428470000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 88 coordinates: [ 0.666443215000000, 0.188389350000000, 0.778428470000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 89 coordinates: [ 0.416443215000000, 0.311610650000000, 0.278428470000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 90 coordinates: [ 0.916443215000000, 0.311610650000000, 0.278428470000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 91 coordinates: [ 0.416443215000000, 0.311610650000000, 0.778428470000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 92 coordinates: [ 0.916443215000000, 0.311610650000000, 0.778428470000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 93 coordinates: [ 0.401268475000000, 0.500000000000000, 0.436344500000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 94 coordinates: [ 0.901268475000000, 0.500000000000000, 0.436344500000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 95 coordinates: [ 0.401268475000000, 0.500000000000000, 0.936344500000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 96 coordinates: [ 0.901268475000000, 0.500000000000000, 0.936344500000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 97 coordinates: [ 0.205934190000000, 0.000000000000000, 0.185644225000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 98 coordinates: [ 0.705934190000000, 0.000000000000000, 0.185644225000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 99 coordinates: [ 0.205934190000000, 0.000000000000000, 0.685644225000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 100 coordinates: [ 0.705934190000000, 0.000000000000000, 0.685644225000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 101 coordinates: [ 0.416443215000000, 0.688389350000000, 0.278428470000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 102 coordinates: [ 0.916443215000000, 0.688389350000000, 0.278428470000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 103 coordinates: [ 0.416443215000000, 0.688389350000000, 0.778428470000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 104 coordinates: [ 0.916443215000000, 0.688389350000000, 0.778428470000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 105 coordinates: [ 0.166443215000000, 0.811610650000000, 0.278428470000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 106 coordinates: [ 0.666443215000000, 0.811610650000000, 0.278428470000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 107 coordinates: [ 0.166443215000000, 0.811610650000000, 0.778428470000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 108 coordinates: [ 0.666443215000000, 0.811610650000000, 0.778428470000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 109 coordinates: [ 0.151268475000000, 0.000000000000000, 0.436344500000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 110 coordinates: [ 0.651268475000000, 0.000000000000000, 0.436344500000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 111 coordinates: [ 0.151268475000000, 0.000000000000000, 0.936344500000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 112 coordinates: [ 0.651268475000000, 0.000000000000000, 0.936344500000000 ] mass: 118.710000 reduced_to: 93born_effective_charge:- # 1 (K) - [ 1.367308000000000, -0.201939690000000, 0.085852380000000 ] - [ -0.031825770000000, 1.330926640000000, 0.088100250000000 ] - [ 0.052682090000000, 0.224254480000000, 1.410349080000000 ]- # 2 (K) - [ 1.367308000000000, 0.201939690000000, 0.085852380000000 ] - [ 0.031825770000000, 1.330926640000000, -0.088100250000000 ] - [ 0.052682090000000, -0.224254480000000, 1.410349080000000 ]- # 3 (Se) - [ -2.186949870000000, 0.793538130000000, 0.029711330000000 ] - [ 0.735553040000000, -1.742876770000000, 0.300894530000000 ] - [ 0.121704990000000, 0.233035550000000, -0.943291760000000 ]- # 4 (Se) - [ -2.186949870000000, -0.793538130000000, 0.029711330000000 ] - [ -0.735553040000000, -1.742876770000000, -0.300894530000000 ] - [ 0.121704990000000, -0.233035550000000, -0.943291760000000 ]- # 5 (Se) - [ -1.820408250000000, -0.000000000000000, 0.395985350000000 ] - [ -0.000000000000000, -1.150013030000000, 0.000000000000000 ] - [ 0.327880180000000, 0.000000000000000, -3.221733550000000 ]- # 6 (Se) - [ -0.978184620000000, 0.341528040000000, -0.297085650000000 ] - [ 0.312513200000000, -2.417358430000000, -0.350438610000000 ] - [ -0.220831390000000, -0.377350030000000, -1.564762300000000 ]- # 7 (Se) - [ -1.133534910000000, 0.000000000000000, 0.088749260000000 ] - [ 0.000000000000000, -1.635887150000000, 0.000000000000000 ] - [ 0.197255880000000, 0.000000000000000, -2.632482320000000 ]- # 8 (Se) - [ -1.241008530000000, -0.201080410000000, 0.079838440000000 ] - [ 0.163869630000000, -2.689266280000000, -0.370500890000000 ] - [ -0.007224810000000, -0.153469210000000, -1.172245280000000 ]- # 9 (Se) - [ -1.241008530000000, 0.201080410000000, 0.079838440000000 ] - [ -0.163869630000000, -2.689266280000000, 0.370500890000000 ] - [ -0.007224810000000, 0.153469210000000, -1.172245280000000 ]- # 10 (Se) - [ -0.978184620000000, -0.341528040000000, -0.297085650000000 ] - [ -0.312513200000000, -2.417358430000000, 0.350438610000000 ] - [ -0.220831390000000, 0.377350030000000, -1.564762300000000 ]- # 11 (Sn) - [ 1.851062360000000, -0.000000000000000, -0.154814780000000 ] - [ -0.000000000000000, 3.583795620000000, -0.000000000000000 ] - [ -0.674581730000000, -0.000000000000000, 3.506405230000000 ]- # 12 (Sn) - [ 3.087589020000000, -0.786207790000000, 0.003641440000000 ] - [ 1.021616090000000, 3.230838540000000, -0.659754770000000 ] - [ 0.093396340000000, 0.239118450000000, 2.445490280000000 ]- # 13 (Sn) - [ 3.087589020000000, 0.786207790000000, 0.003641440000000 ] - [ -1.021616090000000, 3.230838540000000, 0.659754770000000 ] - [ 0.093396340000000, -0.239118450000000, 2.445490280000000 ]- # 14 (Sn) - [ 1.005372820000000, -0.000000000000000, -0.133835720000000 ] - [ -0.000000000000000, 3.777577160000000, -0.000000000000000 ] - [ 0.069991250000000, -0.000000000000000, 1.996730610000000 ]dielectric_constant: - [ 6.396636600000000, 0.000000000000000, -0.347560540000000 ] - [ 0.000000000000000, 7.752877420000000, 0.000000000000000 ] - [ -0.347960620000000, 0.000000000000000, 7.439234040000000 ]displacements:- atom: 1 displacement: [ 0.0099999977615526, 0.0000000000000000, 0.0000066909597433 ] forces: - 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