# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dee702e2-eee0-40b7-a761-c4c6d8ef803c/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 Cs5Ti6AgSe27 / P31c (159) / materials id 16000](https://mdr.nims.go.jp/datasets/24d522e2-ec81-4f2a-b36a-ece6c9aff3f8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.576570960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.788285490000000, 11.757655339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.763153989999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.019691030000000, 0.341070480000000, 0.394528350000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.981351900000000, 0.308478980000000, 0.633675760000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.691521020000000, 0.672872920000000, 0.633675760000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.327127080000000, 0.018648100000000, 0.633675760000000 ] mass: 47.867000 - symbol: Ti # 5 coordinates: [ 0.308478980000000, 0.981351900000000, 0.133675760000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.672872920000000, 0.691521020000000, 0.133675760000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.018648100000000, 0.327127080000000, 0.133675760000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.980308970000000, 0.321379440000000, 0.894528350000000 ] mass: 47.867000 - symbol: Ti # 9 coordinates: [ 0.678620560000000, 0.658929520000000, 0.894528350000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.341070480000000, 0.019691030000000, 0.894528350000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.321379440000000, 0.980308970000000, 0.394528350000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.658929520000000, 0.678620560000000, 0.394528350000000 ] mass: 47.867000 - symbol: Se # 13 coordinates: [ 0.161110640000000, 0.351449960000000, 0.006088470000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.476366930000000, 0.180821480000000, 0.176367370000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.819178520000000, 0.295545460000000, 0.176367370000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.704454540000000, 0.523633070000000, 0.176367370000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.180821480000000, 0.476366930000000, 0.676367370000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.295545460000000, 0.819178520000000, 0.676367370000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.523633070000000, 0.704454540000000, 0.676367370000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.529039740000000, 0.129310620000000, 0.391947720000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.870689380000000, 0.399729130000000, 0.391947720000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.600270870000000, 0.470960260000000, 0.391947720000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.129310620000000, 0.529039740000000, 0.891947720000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.399729130000000, 0.870689380000000, 0.891947720000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.991290920000000, 0.468486940000000, 0.021011950000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.531513060000000, 0.522803980000000, 0.021011950000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.477196020000000, 0.008709080000000, 0.021011950000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.468486940000000, 0.991290920000000, 0.521011950000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.522803980000000, 0.531513060000000, 0.521011950000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.008709080000000, 0.477196020000000, 0.521011950000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.099866980000000, 0.198653530000000, 0.117886970000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.801346470000000, 0.901213460000000, 0.117886970000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.098786540000000, 0.900133020000000, 0.117886970000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.198653530000000, 0.099866980000000, 0.617886970000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.901213460000000, 0.801346470000000, 0.617886970000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.900133020000000, 0.098786540000000, 0.617886970000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.076497000000000, 0.187949410000000, 0.385714250000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.812050590000000, 0.888547590000000, 0.385714250000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.111452410000000, 0.923503000000000, 0.385714250000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.187949410000000, 0.076497000000000, 0.885714250000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.888547590000000, 0.812050590000000, 0.885714250000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.923503000000000, 0.111452410000000, 0.885714250000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.142532420000000, 0.467316570000000, 0.261449420000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.532683430000000, 0.675215850000000, 0.261449420000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.324784150000000, 0.857467580000000, 0.261449420000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.467316570000000, 0.142532420000000, 0.761449420000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.675215850000000, 0.532683430000000, 0.761449420000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.857467580000000, 0.324784150000000, 0.761449420000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.470960260000000, 0.600270870000000, 0.891947720000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.648550040000000, 0.809660680000000, 0.006088470000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.190339320000000, 0.838889360000000, 0.006088470000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.351449960000000, 0.161110640000000, 0.506088470000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.809660680000000, 0.648550040000000, 0.506088470000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.838889360000000, 0.190339320000000, 0.506088470000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.297433330000000, 0.101089720000000, 0.267958150000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.898910280000000, 0.196343610000000, 0.267958150000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.803656390000000, 0.702566670000000, 0.267958150000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.101089720000000, 0.297433330000000, 0.767958150000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.668788480000000, 0.821164030000000, 0.514812140000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.702566670000000, 0.803656390000000, 0.767958150000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.331211520000000, 0.152375540000000, 0.014812140000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.847624460000000, 0.178835970000000, 0.014812140000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.821164030000000, 0.668788480000000, 0.014812140000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.152375540000000, 0.331211520000000, 0.514812140000000 ] mass: 78.960000 - symbol: Se # 65 coordinates: [ 0.178835970000000, 0.847624460000000, 0.514812140000000 ] mass: 78.960000 - symbol: Se # 66 coordinates: [ 0.196343610000000, 0.898910280000000, 0.767958150000000 ] mass: 78.960000 - symbol: Ag # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.507661010000000 ] mass: 107.868200 - symbol: Ag # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.007661010000000 ] mass: 107.868200 - symbol: Cs # 69 coordinates: [ 0.650074090000000, 0.028277510000000, 0.750336500000000 ] mass: 132.905452 - symbol: Cs # 70 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454048290000000 ] mass: 132.905452 - symbol: Cs # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.581829550000000 ] mass: 132.905452 - symbol: Cs # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.081829550000000 ] mass: 132.905452 - symbol: Cs # 73 coordinates: [ 0.666666670000000, 0.333333330000000, 0.954048290000000 ] mass: 132.905452 - symbol: Cs # 74 coordinates: [ 0.971722490000000, 0.621796570000000, 0.750336500000000 ] mass: 132.905452 - symbol: Cs # 75 coordinates: [ 0.378203430000000, 0.349925910000000, 0.750336500000000 ] mass: 132.905452 - symbol: Cs # 76 coordinates: [ 0.028277510000000, 0.650074090000000, 0.250336500000000 ] mass: 132.905452 - symbol: Cs # 77 coordinates: [ 0.621796570000000, 0.971722490000000, 0.250336500000000 ] mass: 132.905452 - symbol: Cs # 78 coordinates: [ 0.349925910000000, 0.378203430000000, 0.250336500000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.073656301207886, 0.042525485420171, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.085050970715051, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072657764399539 ] # c*unit_cell: lattice: - [ 13.576570960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.788285490000000, 11.757655339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.763153989999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.019691030000000, 0.341070480000000, 0.394528350000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.981351900000000, 0.308478980000000, 0.633675760000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.691521020000000, 0.672872920000000, 0.633675760000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.327127080000000, 0.018648100000000, 0.633675760000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.308478980000000, 0.981351900000000, 0.133675760000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.672872920000000, 0.691521020000000, 0.133675760000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.018648100000000, 0.327127080000000, 0.133675760000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.980308970000000, 0.321379440000000, 0.894528350000000 ] mass: 47.867000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.678620560000000, 0.658929520000000, 0.894528350000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.341070480000000, 0.019691030000000, 0.894528350000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.321379440000000, 0.980308970000000, 0.394528350000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.658929520000000, 0.678620560000000, 0.394528350000000 ] mass: 47.867000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.161110640000000, 0.351449960000000, 0.006088470000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.476366930000000, 0.180821480000000, 0.176367370000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.819178520000000, 0.295545460000000, 0.176367370000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.704454540000000, 0.523633070000000, 0.176367370000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.180821480000000, 0.476366930000000, 0.676367370000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.295545460000000, 0.819178520000000, 0.676367370000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.523633070000000, 0.704454540000000, 0.676367370000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.529039740000000, 0.129310620000000, 0.391947720000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.870689380000000, 0.399729130000000, 0.391947720000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.600270870000000, 0.470960260000000, 0.391947720000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.129310620000000, 0.529039740000000, 0.891947720000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.399729130000000, 0.870689380000000, 0.891947720000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.991290920000000, 0.468486940000000, 0.021011950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.531513060000000, 0.522803980000000, 0.021011950000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.477196020000000, 0.008709080000000, 0.021011950000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.468486940000000, 0.991290920000000, 0.521011950000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.522803980000000, 0.531513060000000, 0.521011950000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.008709080000000, 0.477196020000000, 0.521011950000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.099866980000000, 0.198653530000000, 0.117886970000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.801346470000000, 0.901213460000000, 0.117886970000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.098786540000000, 0.900133020000000, 0.117886970000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.198653530000000, 0.099866980000000, 0.617886970000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.901213460000000, 0.801346470000000, 0.617886970000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.900133020000000, 0.098786540000000, 0.617886970000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.076497000000000, 0.187949410000000, 0.385714250000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.812050590000000, 0.888547590000000, 0.385714250000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.111452410000000, 0.923503000000000, 0.385714250000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.187949410000000, 0.076497000000000, 0.885714250000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.888547590000000, 0.812050590000000, 0.885714250000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.923503000000000, 0.111452410000000, 0.885714250000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.142532420000000, 0.467316570000000, 0.261449420000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.532683430000000, 0.675215850000000, 0.261449420000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.324784150000000, 0.857467580000000, 0.261449420000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.467316570000000, 0.142532420000000, 0.761449420000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.675215850000000, 0.532683430000000, 0.761449420000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.857467580000000, 0.324784150000000, 0.761449420000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.470960260000000, 0.600270870000000, 0.891947720000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.648550040000000, 0.809660680000000, 0.006088470000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.190339320000000, 0.838889360000000, 0.006088470000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.351449960000000, 0.161110640000000, 0.506088470000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.809660680000000, 0.648550040000000, 0.506088470000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.838889360000000, 0.190339320000000, 0.506088470000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.297433330000000, 0.101089720000000, 0.267958150000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.898910280000000, 0.196343610000000, 0.267958150000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.803656390000000, 0.702566670000000, 0.267958150000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.101089720000000, 0.297433330000000, 0.767958150000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.668788480000000, 0.821164030000000, 0.514812140000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.702566670000000, 0.803656390000000, 0.767958150000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.331211520000000, 0.152375540000000, 0.014812140000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.847624460000000, 0.178835970000000, 0.014812140000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.821164030000000, 0.668788480000000, 0.014812140000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.152375540000000, 0.331211520000000, 0.514812140000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.178835970000000, 0.847624460000000, 0.514812140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.196343610000000, 0.898910280000000, 0.767958150000000 ] mass: 78.960000 reduced_to: 66 - symbol: Ag # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.507661010000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.007661010000000 ] mass: 107.868200 reduced_to: 68 - symbol: Cs # 69 coordinates: [ 0.650074090000000, 0.028277510000000, 0.750336500000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454048290000000 ] mass: 132.905452 reduced_to: 70 - symbol: Cs # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.581829550000000 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.081829550000000 ] mass: 132.905452 reduced_to: 72 - symbol: Cs # 73 coordinates: [ 0.666666670000000, 0.333333330000000, 0.954048290000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.971722490000000, 0.621796570000000, 0.750336500000000 ] mass: 132.905452 reduced_to: 74 - symbol: Cs # 75 coordinates: [ 0.378203430000000, 0.349925910000000, 0.750336500000000 ] mass: 132.905452 reduced_to: 75 - symbol: Cs # 76 coordinates: [ 0.028277510000000, 0.650074090000000, 0.250336500000000 ] mass: 132.905452 reduced_to: 76 - symbol: Cs # 77 coordinates: [ 0.621796570000000, 0.971722490000000, 0.250336500000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.349925910000000, 0.378203430000000, 0.250336500000000 ] mass: 132.905452 reduced_to: 78supercell: lattice: - [ 13.576570960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.788285490000000, 11.757655339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.763153989999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.019691030000000, 0.341070480000000, 0.394528350000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.981351900000000, 0.308478980000000, 0.633675760000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.691521020000000, 0.672872920000000, 0.633675760000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.327127080000000, 0.018648100000000, 0.633675760000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.308478980000000, 0.981351900000000, 0.133675760000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.672872920000000, 0.691521020000000, 0.133675760000000 ] mass: 47.867000 reduced_to: 6 - 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