# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e669c0dc-8ca6-4a08-aa7f-19d30a2e9899/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 Ti(GaO2)4 / C2/m (12) / materials id 553991](https://mdr.nims.go.jp/datasets/0e4157d7-cf8c-4fcb-8abf-1fa28d1538f1) ## 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: "C2/m" number: 12 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:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.139727105000000, -1.513131650000000, 0.004917875000000 ] # a - [ 6.139727105000000, 1.513131650000000, 0.004917875000000 ] # b - [ -5.353938650000000, 0.000000000000000, 7.851125630000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ga # 2 coordinates: [ 0.535070820000000, 0.535070820000000, 0.711833090000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.759697340000000, 0.759697340000000, 0.363171970000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.240302660000000, 0.240302660000000, 0.636828030000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.464929180000000, 0.464929180000000, 0.288166910000000 ] mass: 69.723000 - symbol: O # 6 coordinates: [ 0.892510960000000, 0.892510960000000, 0.310586300000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.556479490000000, 0.556479490000000, 0.920390460000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.443520510000000, 0.443520510000000, 0.079609540000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.834382460000000, 0.834382460000000, 0.780493710000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.107489040000000, 0.107489040000000, 0.689413700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.645752370000000, 0.645752370000000, 0.459887480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.354247630000000, 0.354247630000000, 0.540112520000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.165617540000000, 0.165617540000000, 0.219506290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.081392385869313, -0.330440513883904, 0.055504122728122 ] # a* - [ 0.081392385869313, 0.330440513883904, 0.055504122728122 ] # b* - [ -0.000101966927679, 0.000000000000000, 0.127300736534626 ] # c*unit_cell: lattice: - [ 12.279454210000001, 0.000000000000000, 0.009835750000000 ] # a - [ 0.000000000000000, 3.026263300000000, 0.000000000000000 ] # b - [ -5.353938650000000, 0.000000000000000, 7.851125630000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.035070820000000, 0.500000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.759697340000000, 0.000000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.240302660000000, 0.000000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.964929180000000, 0.500000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.535070820000000, 0.000000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.259697340000000, 0.500000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.740302660000000, 0.500000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 10 coordinates: [ 0.464929180000000, 0.000000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 6 - symbol: O # 11 coordinates: [ 0.892510960000000, 0.000000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.056479490000000, 0.500000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.943520510000000, 0.500000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.334382460000000, 0.500000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.107489040000000, 0.000000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.145752370000000, 0.500000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.854247630000000, 0.500000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.665617540000000, 0.500000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.392510960000000, 0.500000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.556479490000000, 0.000000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.443520510000000, 0.000000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.834382460000000, 0.000000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.607489040000000, 0.500000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.645752370000000, 0.000000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.354247630000000, 0.000000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.165617540000000, 0.000000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 12.279454210000001, 0.000000000000000, 0.009835750000000 ] # a - [ 0.000000000000000, 12.105053200000000, 0.000000000000000 ] # b - [ -5.353938650000000, 0.000000000000000, 7.851125630000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.125000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.375000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.500000000000000, 0.625000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.875000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.035070820000000, 0.125000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.035070820000000, 0.375000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.035070820000000, 0.625000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.035070820000000, 0.875000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.759697340000000, 0.000000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.759697340000000, 0.250000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.759697340000000, 0.500000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.759697340000000, 0.750000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.240302660000000, 0.000000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.240302660000000, 0.250000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.240302660000000, 0.500000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.240302660000000, 0.750000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.964929180000000, 0.125000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.964929180000000, 0.375000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.964929180000000, 0.625000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.964929180000000, 0.875000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.535070820000000, 0.000000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.535070820000000, 0.250000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.535070820000000, 0.500000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.535070820000000, 0.750000000000000, 0.711833090000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.259697340000000, 0.125000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 30 coordinates: [ 0.259697340000000, 0.375000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 31 coordinates: [ 0.259697340000000, 0.625000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 32 coordinates: [ 0.259697340000000, 0.875000000000000, 0.363171970000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 33 coordinates: [ 0.740302660000000, 0.125000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 34 coordinates: [ 0.740302660000000, 0.375000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 35 coordinates: [ 0.740302660000000, 0.625000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 36 coordinates: [ 0.740302660000000, 0.875000000000000, 0.636828030000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 37 coordinates: [ 0.464929180000000, 0.000000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 38 coordinates: [ 0.464929180000000, 0.250000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 39 coordinates: [ 0.464929180000000, 0.500000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 40 coordinates: [ 0.464929180000000, 0.750000000000000, 0.288166910000000 ] mass: 69.723000 reduced_to: 21 - symbol: O # 41 coordinates: [ 0.892510960000000, 0.000000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.892510960000000, 0.250000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.892510960000000, 0.500000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.892510960000000, 0.750000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.056479490000000, 0.125000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.056479490000000, 0.375000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.056479490000000, 0.625000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.056479490000000, 0.875000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.943520510000000, 0.125000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.943520510000000, 0.375000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.943520510000000, 0.625000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.943520510000000, 0.875000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.334382460000000, 0.125000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.334382460000000, 0.375000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.334382460000000, 0.625000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.334382460000000, 0.875000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.107489040000000, 0.000000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.107489040000000, 0.250000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.107489040000000, 0.500000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.107489040000000, 0.750000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.145752370000000, 0.125000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.145752370000000, 0.375000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.145752370000000, 0.625000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.145752370000000, 0.875000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.854247630000000, 0.125000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.854247630000000, 0.375000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.854247630000000, 0.625000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.854247630000000, 0.875000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.665617540000000, 0.125000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.665617540000000, 0.375000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.665617540000000, 0.625000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.665617540000000, 0.875000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.392510960000000, 0.125000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.392510960000000, 0.375000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.392510960000000, 0.625000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.392510960000000, 0.875000000000000, 0.310586300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.556479490000000, 0.000000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.556479490000000, 0.250000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.556479490000000, 0.500000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.556479490000000, 0.750000000000000, 0.920390460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.443520510000000, 0.000000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.443520510000000, 0.250000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.443520510000000, 0.500000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.443520510000000, 0.750000000000000, 0.079609540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.834382460000000, 0.000000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.834382460000000, 0.250000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.834382460000000, 0.500000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.834382460000000, 0.750000000000000, 0.780493710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.607489040000000, 0.125000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.607489040000000, 0.375000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.607489040000000, 0.625000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.607489040000000, 0.875000000000000, 0.689413700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.645752370000000, 0.000000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.645752370000000, 0.250000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.645752370000000, 0.500000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.645752370000000, 0.750000000000000, 0.459887480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.354247630000000, 0.000000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.354247630000000, 0.250000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.354247630000000, 0.500000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.354247630000000, 0.750000000000000, 0.540112520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.165617540000000, 0.000000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.165617540000000, 0.250000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.165617540000000, 0.500000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.165617540000000, 0.750000000000000, 0.219506290000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Ti) - [ 3.255562130000000, -0.000000000000000, 1.030511090000000 ] - [ -0.000000000000001, 7.014199730000001, 0.000000000000000 ] - [ 0.408711760000000, 0.000000000000000, 5.871620410000000 ]- # 2 (Ga) - [ 3.029105060000000, 0.000000000000000, -0.472657290000000 ] - [ 0.000000000000000, 2.861793820000000, -0.000000000000000 ] - [ -0.119259290000000, -0.000000000000000, 2.966375560000000 ]- # 3 (Ga) - [ 3.447960750000000, -0.000000000000000, 0.124753070000000 ] - [ 0.000000000000000, 3.398519620000001, 0.000000000000000 ] - [ 0.076685860000000, -0.000000000000000, 3.731549600000000 ]- # 4 (Ga) - [ 3.447960750000000, -0.000000000000000, 0.124753070000000 ] - [ 0.000000000000000, 3.398519620000001, 0.000000000000000 ] - [ 0.076685860000000, -0.000000000000000, 3.731549600000000 ]- # 5 (Ga) - [ 3.029105060000000, 0.000000000000000, -0.472657290000000 ] - [ 0.000000000000000, 2.861793820000000, -0.000000000000000 ] - [ -0.119259290000000, -0.000000000000000, 2.966375560000000 ]- # 6 (O) - [ -2.627738360000000, -0.000000000000000, 0.359500070000000 ] - [ -0.000000000000000, -2.253232430000000, 0.000000000000000 ] - [ 0.108536050000000, -0.000000000000000, -1.280602930000000 ]- # 7 (O) - [ -1.815389450000000, 0.000000000000000, 0.750810770000000 ] - [ 0.000000000000000, -3.434684630000000, 0.000000000000000 ] - 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