# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c2551be-9677-4139-842c-820daca61632/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 Ga3Os / P4_2/mnm (136) / materials id 570844](https://mdr.nims.go.jp/datasets/9e65422d-80cc-4166-ba9c-b7c010502464) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.469384930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.469384930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.738984500000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.155695320000000, 0.844304680000000, 0.734592920000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.155695320000000, 0.844304680000000, 0.265407080000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.344304680000000, 0.344304680000000, 0.765407080000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.655695320000000, 0.655695320000000, 0.765407080000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.344304680000000, 0.344304680000000, 0.234592920000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.844304680000000, 0.155695320000000, 0.734592920000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.655695320000000, 0.655695320000000, 0.234592920000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.844304680000000, 0.155695320000000, 0.265407080000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Os # 13 coordinates: [ 0.340617860000000, 0.659382140000000, 0.000000000000000 ] mass: 190.230000 - symbol: Os # 14 coordinates: [ 0.159382140000000, 0.159382140000000, 0.500000000000000 ] mass: 190.230000 - symbol: Os # 15 coordinates: [ 0.659382140000000, 0.340617860000000, 0.000000000000000 ] mass: 190.230000 - symbol: Os # 16 coordinates: [ 0.840617860000000, 0.840617860000000, 0.500000000000000 ] mass: 190.230000 reciprocal_lattice: # without 2pi - [ 0.154574199992765, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.154574199992765, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148390310142426 ] # c*unit_cell: lattice: - [ 6.469384930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.469384930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.738984500000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.155695320000000, 0.844304680000000, 0.734592920000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.155695320000000, 0.844304680000000, 0.265407080000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.344304680000000, 0.344304680000000, 0.765407080000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.655695320000000, 0.655695320000000, 0.765407080000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.344304680000000, 0.344304680000000, 0.234592920000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.844304680000000, 0.155695320000000, 0.734592920000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.655695320000000, 0.655695320000000, 0.234592920000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.844304680000000, 0.155695320000000, 0.265407080000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 12 - symbol: Os # 13 coordinates: [ 0.340617860000000, 0.659382140000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 13 - symbol: Os # 14 coordinates: [ 0.159382140000000, 0.159382140000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 14 - symbol: Os # 15 coordinates: [ 0.659382140000000, 0.340617860000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 15 - symbol: Os # 16 coordinates: [ 0.840617860000000, 0.840617860000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 16supercell: lattice: - [ 12.938769860000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.938769860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.477969000000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.077847660000000, 0.422152340000000, 0.367296460000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.577847660000000, 0.422152340000000, 0.367296460000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.077847660000000, 0.922152340000000, 0.367296460000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.577847660000000, 0.922152340000000, 0.367296460000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.077847660000000, 0.422152340000000, 0.867296460000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.577847660000000, 0.422152340000000, 0.867296460000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.077847660000000, 0.922152340000000, 0.867296460000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.577847660000000, 0.922152340000000, 0.867296460000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.077847660000000, 0.422152340000000, 0.132703540000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.577847660000000, 0.422152340000000, 0.132703540000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.077847660000000, 0.922152340000000, 0.132703540000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.577847660000000, 0.922152340000000, 0.132703540000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.077847660000000, 0.422152340000000, 0.632703540000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 14 coordinates: [ 0.577847660000000, 0.422152340000000, 0.632703540000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 15 coordinates: [ 0.077847660000000, 0.922152340000000, 0.632703540000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 16 coordinates: [ 0.577847660000000, 0.922152340000000, 0.632703540000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 17 coordinates: [ 0.172152340000000, 0.172152340000000, 0.382703540000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.672152340000000, 0.172152340000000, 0.382703540000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.172152340000000, 0.672152340000000, 0.382703540000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.672152340000000, 0.672152340000000, 0.382703540000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.172152340000000, 0.172152340000000, 0.882703540000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.672152340000000, 0.172152340000000, 0.882703540000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 23 coordinates: [ 0.172152340000000, 0.672152340000000, 0.882703540000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 24 coordinates: [ 0.672152340000000, 0.672152340000000, 0.882703540000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 25 coordinates: [ 0.327847660000000, 0.327847660000000, 0.382703540000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.827847660000000, 0.327847660000000, 0.382703540000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.327847660000000, 0.827847660000000, 0.382703540000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.827847660000000, 0.827847660000000, 0.382703540000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.327847660000000, 0.327847660000000, 0.882703540000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.827847660000000, 0.327847660000000, 0.882703540000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.327847660000000, 0.827847660000000, 0.882703540000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 32 coordinates: [ 0.827847660000000, 0.827847660000000, 0.882703540000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 49 coordinates: [ 0.172152340000000, 0.172152340000000, 0.117296460000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.672152340000000, 0.172152340000000, 0.117296460000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.172152340000000, 0.672152340000000, 0.117296460000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.672152340000000, 0.672152340000000, 0.117296460000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.172152340000000, 0.172152340000000, 0.617296460000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 54 coordinates: [ 0.672152340000000, 0.172152340000000, 0.617296460000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 55 coordinates: [ 0.172152340000000, 0.672152340000000, 0.617296460000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 56 coordinates: [ 0.672152340000000, 0.672152340000000, 0.617296460000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 57 coordinates: [ 0.422152340000000, 0.077847660000000, 0.367296460000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.922152340000000, 0.077847660000000, 0.367296460000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.422152340000000, 0.577847660000000, 0.367296460000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.922152340000000, 0.577847660000000, 0.367296460000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.422152340000000, 0.077847660000000, 0.867296460000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 62 coordinates: [ 0.922152340000000, 0.077847660000000, 0.867296460000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 63 coordinates: [ 0.422152340000000, 0.577847660000000, 0.867296460000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 64 coordinates: [ 0.922152340000000, 0.577847660000000, 0.867296460000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 65 coordinates: [ 0.327847660000000, 0.327847660000000, 0.117296460000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.827847660000000, 0.327847660000000, 0.117296460000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.327847660000000, 0.827847660000000, 0.117296460000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 68 coordinates: [ 0.827847660000000, 0.827847660000000, 0.117296460000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 69 coordinates: [ 0.327847660000000, 0.327847660000000, 0.617296460000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 70 coordinates: [ 0.827847660000000, 0.327847660000000, 0.617296460000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 71 coordinates: [ 0.327847660000000, 0.827847660000000, 0.617296460000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 72 coordinates: [ 0.827847660000000, 0.827847660000000, 0.617296460000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 81 coordinates: [ 0.422152340000000, 0.077847660000000, 0.132703540000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 82 coordinates: [ 0.922152340000000, 0.077847660000000, 0.132703540000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 83 coordinates: [ 0.422152340000000, 0.577847660000000, 0.132703540000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 84 coordinates: [ 0.922152340000000, 0.577847660000000, 0.132703540000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 85 coordinates: [ 0.422152340000000, 0.077847660000000, 0.632703540000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 86 coordinates: [ 0.922152340000000, 0.077847660000000, 0.632703540000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 87 coordinates: [ 0.422152340000000, 0.577847660000000, 0.632703540000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 88 coordinates: [ 0.922152340000000, 0.577847660000000, 0.632703540000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Os # 97 coordinates: [ 0.170308930000000, 0.329691070000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 97 - symbol: Os # 98 coordinates: [ 0.670308930000000, 0.329691070000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 97 - symbol: Os # 99 coordinates: [ 0.170308930000000, 0.829691070000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 97 - symbol: Os # 100 coordinates: [ 0.670308930000000, 0.829691070000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 97 - symbol: Os # 101 coordinates: [ 0.170308930000000, 0.329691070000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 97 - symbol: Os # 102 coordinates: [ 0.670308930000000, 0.329691070000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 97 - symbol: Os # 103 coordinates: [ 0.170308930000000, 0.829691070000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 97 - symbol: Os # 104 coordinates: [ 0.670308930000000, 0.829691070000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 97 - symbol: Os # 105 coordinates: [ 0.079691070000000, 0.079691070000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 105 - symbol: Os # 106 coordinates: [ 0.579691070000000, 0.079691070000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 105 - symbol: Os # 107 coordinates: [ 0.079691070000000, 0.579691070000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 105 - symbol: Os # 108 coordinates: [ 0.579691070000000, 0.579691070000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 105 - symbol: Os # 109 coordinates: [ 0.079691070000000, 0.079691070000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 105 - symbol: Os # 110 coordinates: [ 0.579691070000000, 0.079691070000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 105 - symbol: Os # 111 coordinates: [ 0.079691070000000, 0.579691070000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 105 - symbol: Os # 112 coordinates: [ 0.579691070000000, 0.579691070000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 105 - symbol: Os # 113 coordinates: [ 0.329691070000000, 0.170308930000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 114 coordinates: [ 0.829691070000000, 0.170308930000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 115 coordinates: [ 0.329691070000000, 0.670308930000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 116 coordinates: [ 0.829691070000000, 0.670308930000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 117 coordinates: [ 0.329691070000000, 0.170308930000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 118 coordinates: [ 0.829691070000000, 0.170308930000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 119 coordinates: [ 0.329691070000000, 0.670308930000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 120 coordinates: [ 0.829691070000000, 0.670308930000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 121 coordinates: [ 0.420308930000000, 0.420308930000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 122 coordinates: [ 0.920308930000000, 0.420308930000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 123 coordinates: [ 0.420308930000000, 0.920308930000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 124 coordinates: [ 0.920308930000000, 0.920308930000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 125 coordinates: [ 0.420308930000000, 0.420308930000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 126 coordinates: [ 0.920308930000000, 0.420308930000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 127 coordinates: [ 0.420308930000000, 0.920308930000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 128 coordinates: [ 0.920308930000000, 0.920308930000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 121born_effective_charge:- # 1 (Ga) - [ 2.375749850000000, 0.018342450000000, 0.864980540000000 ] - [ 0.018342450000000, 2.375749850000000, -0.864980540000000 ] - [ 0.719215770000000, -0.719215770000000, 2.232624060000000 ]- # 2 (Ga) - [ 2.375749850000000, 0.018342450000000, -0.864980540000000 ] - [ 0.018342450000000, 2.375749850000000, 0.864980540000000 ] - [ -0.719215770000000, 0.719215770000000, 2.232624060000000 ]- # 3 (Ga) - [ 2.375749850000000, -0.018342450000000, 0.864980540000000 ] - [ -0.018342450000000, 2.375749850000000, 0.864980540000000 ] - [ 0.719215770000000, 0.719215770000000, 2.232624060000000 ]- # 4 (Ga) - [ 2.375749850000000, -0.018342450000000, -0.864980540000000 ] - [ -0.018342450000000, 2.375749850000000, -0.864980540000000 ] - [ -0.719215770000000, -0.719215770000000, 2.232624060000000 ]- # 5 (Ga) - [ 2.066317390000000, 0.571822870000000, 0.000000000000000 ] - [ 0.589008840000000, 3.555038160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.605020400000000 ]- # 6 (Ga) - [ 2.066317390000000, -0.571822870000000, 0.000000000000000 ] - [ -0.589008840000000, 3.555038160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.605020400000000 ]- # 7 (Ga) - [ 2.375749850000000, -0.018342450000000, -0.864980540000000 ] - [ -0.018342450000000, 2.375749850000000, -0.864980540000000 ] - [ -0.719215770000000, -0.719215770000000, 2.232624060000000 ]- # 8 (Ga) - [ 2.375749850000000, 0.018342450000000, -0.864980540000000 ] - [ 0.018342450000000, 2.375749850000000, 0.864980540000000 ] - [ -0.719215770000000, 0.719215770000000, 2.232624060000000 ]- # 9 (Ga) - [ 2.375749850000000, -0.018342450000000, 0.864980540000000 ] - [ -0.018342450000000, 2.375749850000000, 0.864980540000000 ] - [ 0.719215770000000, 0.719215770000000, 2.232624060000000 ]- # 10 (Ga) - [ 3.555038160000000, 0.589008840000000, 0.000000000000000 ] - [ 0.571822870000000, 2.066317390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.605020400000000 ]- # 11 (Ga) - [ 2.375749850000000, 0.018342450000000, 0.864980540000000 ] - [ 0.018342450000000, 2.375749850000000, -0.864980540000000 ] - [ 0.719215770000000, -0.719215770000000, 2.232624060000000 ]- # 12 (Ga) - [ 3.555038160000000, -0.589008840000000, 0.000000000000000 ] - [ -0.571822870000000, 2.066317390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.605020400000000 ]- # 13 (Os) - [ -7.562177470000000, 1.443052300000000, 0.000000000000000 ] - [ 1.443052300000000, -7.562177470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.070268510000000 ]- # 14 (Os) - [ -7.562177470000000, -1.443052300000000, 0.000000000000000 ] - [ -1.443052300000000, -7.562177470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.070268510000000 ]- # 15 (Os) - [ -7.562177470000000, 1.443052300000000, 0.000000000000000 ] - [ 1.443052300000000, -7.562177470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.070268510000000 ]- # 16 (Os) - [ -7.562177470000000, -1.443052300000000, 0.000000000000000 ] - [ -1.443052300000000, -7.562177470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.070268510000000 ]dielectric_constant: - [ 18.012131650000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 18.012131650000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 15.800351180000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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