# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/843c3c49-eb45-4f6c-8ed6-c9962d5c5279/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 La2InCuSe5 / Pnma (62) / materials id 21390](https://mdr.nims.go.jp/datasets/27411850-40bc-44d2-ac5d-dbf3da951730) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.065471110000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.086083260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.211062170000002 ] # c points: - symbol: Cu # 1 coordinates: [ 0.426452650000000, 0.750000000000000, 0.501484300000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.073547350000000, 0.250000000000000, 0.001484300000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.926452650000000, 0.750000000000000, 0.998515700000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.573547350000000, 0.250000000000000, 0.498515700000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.980241410000000, 0.250000000000000, 0.694939660000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.019758590000000, 0.750000000000000, 0.305060340000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.480241410000000, 0.250000000000000, 0.805060340000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.519758590000000, 0.750000000000000, 0.194939660000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.893713500000000, 0.250000000000000, 0.463105450000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.106286500000000, 0.750000000000000, 0.536894550000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.393713500000000, 0.250000000000000, 0.036894550000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.606286500000000, 0.750000000000000, 0.963105450000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.680069830000000, 0.250000000000000, 0.615135480000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.819930170000000, 0.750000000000000, 0.115135480000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.180069830000000, 0.250000000000000, 0.884864520000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.319930170000000, 0.750000000000000, 0.384864520000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.603702900000000, 0.750000000000000, 0.424593220000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.396297100000000, 0.250000000000000, 0.575406780000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.103702900000000, 0.750000000000000, 0.075406780000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.896297100000000, 0.250000000000000, 0.924593220000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.758558930000000, 0.750000000000000, 0.770729250000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.241441070000000, 0.250000000000000, 0.229270750000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.258558930000000, 0.750000000000000, 0.729270750000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.741441070000000, 0.250000000000000, 0.270729250000000 ] mass: 78.960000 - symbol: In # 25 coordinates: [ 0.687774790000000, 0.250000000000000, 0.861530190000000 ] mass: 114.818000 - symbol: In # 26 coordinates: [ 0.312225210000000, 0.750000000000000, 0.138469810000000 ] mass: 114.818000 - symbol: In # 27 coordinates: [ 0.187774790000000, 0.250000000000000, 0.638469810000000 ] mass: 114.818000 - symbol: In # 28 coordinates: [ 0.812225210000000, 0.750000000000000, 0.361530190000000 ] mass: 114.818000 - symbol: La # 29 coordinates: [ 0.640363530000000, 0.250000000000000, 0.093563190000000 ] mass: 138.905470 - symbol: La # 30 coordinates: [ 0.359636470000000, 0.750000000000000, 0.906436810000000 ] mass: 138.905470 - symbol: La # 31 coordinates: [ 0.140363530000000, 0.250000000000000, 0.406436810000000 ] mass: 138.905470 - symbol: La # 32 coordinates: [ 0.859636470000000, 0.750000000000000, 0.593563190000000 ] mass: 138.905470 - symbol: La # 33 coordinates: [ 0.980952880000000, 0.250000000000000, 0.177474760000000 ] mass: 138.905470 - symbol: La # 34 coordinates: [ 0.019047120000000, 0.750000000000000, 0.822525240000000 ] mass: 138.905470 - symbol: La # 35 coordinates: [ 0.480952880000000, 0.250000000000000, 0.322525240000000 ] mass: 138.905470 - symbol: La # 36 coordinates: [ 0.519047120000000, 0.750000000000000, 0.677474760000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.082881139980617, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.244733143298700, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058102166509111 ] # c*unit_cell: lattice: - [ 12.065471110000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.086083260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.211062170000002 ] # c points: - symbol: Cu # 1 coordinates: [ 0.426452650000000, 0.750000000000000, 0.501484300000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.073547350000000, 0.250000000000000, 0.001484300000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.926452650000000, 0.750000000000000, 0.998515700000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.573547350000000, 0.250000000000000, 0.498515700000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.980241410000000, 0.250000000000000, 0.694939660000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.019758590000000, 0.750000000000000, 0.305060340000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.480241410000000, 0.250000000000000, 0.805060340000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.519758590000000, 0.750000000000000, 0.194939660000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.893713500000000, 0.250000000000000, 0.463105450000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.106286500000000, 0.750000000000000, 0.536894550000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.393713500000000, 0.250000000000000, 0.036894550000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.606286500000000, 0.750000000000000, 0.963105450000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.680069830000000, 0.250000000000000, 0.615135480000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.819930170000000, 0.750000000000000, 0.115135480000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.180069830000000, 0.250000000000000, 0.884864520000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.319930170000000, 0.750000000000000, 0.384864520000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.603702900000000, 0.750000000000000, 0.424593220000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.396297100000000, 0.250000000000000, 0.575406780000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.103702900000000, 0.750000000000000, 0.075406780000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.896297100000000, 0.250000000000000, 0.924593220000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.758558930000000, 0.750000000000000, 0.770729250000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.241441070000000, 0.250000000000000, 0.229270750000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.258558930000000, 0.750000000000000, 0.729270750000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.741441070000000, 0.250000000000000, 0.270729250000000 ] mass: 78.960000 reduced_to: 24 - symbol: In # 25 coordinates: [ 0.687774790000000, 0.250000000000000, 0.861530190000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.312225210000000, 0.750000000000000, 0.138469810000000 ] mass: 114.818000 reduced_to: 26 - symbol: In # 27 coordinates: [ 0.187774790000000, 0.250000000000000, 0.638469810000000 ] mass: 114.818000 reduced_to: 27 - symbol: In # 28 coordinates: [ 0.812225210000000, 0.750000000000000, 0.361530190000000 ] mass: 114.818000 reduced_to: 28 - symbol: La # 29 coordinates: [ 0.640363530000000, 0.250000000000000, 0.093563190000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 30 coordinates: [ 0.359636470000000, 0.750000000000000, 0.906436810000000 ] mass: 138.905470 reduced_to: 30 - symbol: La # 31 coordinates: [ 0.140363530000000, 0.250000000000000, 0.406436810000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 32 coordinates: [ 0.859636470000000, 0.750000000000000, 0.593563190000000 ] mass: 138.905470 reduced_to: 32 - symbol: La # 33 coordinates: [ 0.980952880000000, 0.250000000000000, 0.177474760000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 34 coordinates: [ 0.019047120000000, 0.750000000000000, 0.822525240000000 ] mass: 138.905470 reduced_to: 34 - symbol: La # 35 coordinates: [ 0.480952880000000, 0.250000000000000, 0.322525240000000 ] mass: 138.905470 reduced_to: 35 - symbol: La # 36 coordinates: [ 0.519047120000000, 0.750000000000000, 0.677474760000000 ] mass: 138.905470 reduced_to: 36supercell: lattice: - [ 12.065471110000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.258249780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.211062170000002 ] # c points: - symbol: Cu # 1 coordinates: [ 0.426452650000000, 0.250000000000000, 0.501484300000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.426452650000000, 0.583333333333333, 0.501484300000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.426452650000000, 0.916666666666667, 0.501484300000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.073547350000000, 0.083333333333333, 0.001484300000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.073547350000000, 0.416666666666667, 0.001484300000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 6 coordinates: [ 0.073547350000000, 0.750000000000000, 0.001484300000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 7 coordinates: [ 0.926452650000000, 0.250000000000000, 0.998515700000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.926452650000000, 0.583333333333333, 0.998515700000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.926452650000000, 0.916666666666667, 0.998515700000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.573547350000000, 0.083333333333333, 0.498515700000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.573547350000000, 0.416666666666667, 0.498515700000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 12 coordinates: [ 0.573547350000000, 0.750000000000000, 0.498515700000000 ] mass: 63.546000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.980241410000000, 0.083333333333333, 0.694939660000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.980241410000000, 0.416666666666667, 0.694939660000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.980241410000000, 0.750000000000000, 0.694939660000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.019758590000000, 0.250000000000000, 0.305060340000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.019758590000000, 0.583333333333333, 0.305060340000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 18 coordinates: [ 0.019758590000000, 0.916666666666667, 0.305060340000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 19 coordinates: [ 0.480241410000000, 0.083333333333333, 0.805060340000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.480241410000000, 0.416666666666667, 0.805060340000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.480241410000000, 0.750000000000000, 0.805060340000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 22 coordinates: [ 0.519758590000000, 0.250000000000000, 0.194939660000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.519758590000000, 0.583333333333333, 0.194939660000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 24 coordinates: [ 0.519758590000000, 0.916666666666667, 0.194939660000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 25 coordinates: [ 0.893713500000000, 0.083333333333333, 0.463105450000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.893713500000000, 0.416666666666667, 0.463105450000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.893713500000000, 0.750000000000000, 0.463105450000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.106286500000000, 0.250000000000000, 0.536894550000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.106286500000000, 0.583333333333333, 0.536894550000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 30 coordinates: [ 0.106286500000000, 0.916666666666667, 0.536894550000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 31 coordinates: [ 0.393713500000000, 0.083333333333333, 0.036894550000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.393713500000000, 0.416666666666667, 0.036894550000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.393713500000000, 0.750000000000000, 0.036894550000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.606286500000000, 0.250000000000000, 0.963105450000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.606286500000000, 0.583333333333333, 0.963105450000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 36 coordinates: [ 0.606286500000000, 0.916666666666667, 0.963105450000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 37 coordinates: [ 0.680069830000000, 0.083333333333333, 0.615135480000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.680069830000000, 0.416666666666667, 0.615135480000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.680069830000000, 0.750000000000000, 0.615135480000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.819930170000000, 0.250000000000000, 0.115135480000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.819930170000000, 0.583333333333333, 0.115135480000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 42 coordinates: [ 0.819930170000000, 0.916666666666667, 0.115135480000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 43 coordinates: [ 0.180069830000000, 0.083333333333333, 0.884864520000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.180069830000000, 0.416666666666667, 0.884864520000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.180069830000000, 0.750000000000000, 0.884864520000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.319930170000000, 0.250000000000000, 0.384864520000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.319930170000000, 0.583333333333333, 0.384864520000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 48 coordinates: [ 0.319930170000000, 0.916666666666667, 0.384864520000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 49 coordinates: [ 0.603702900000000, 0.250000000000000, 0.424593220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.603702900000000, 0.583333333333333, 0.424593220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.603702900000000, 0.916666666666667, 0.424593220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.396297100000000, 0.083333333333333, 0.575406780000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.396297100000000, 0.416666666666667, 0.575406780000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 54 coordinates: [ 0.396297100000000, 0.750000000000000, 0.575406780000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 55 coordinates: [ 0.103702900000000, 0.250000000000000, 0.075406780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.103702900000000, 0.583333333333333, 0.075406780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.103702900000000, 0.916666666666667, 0.075406780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.896297100000000, 0.083333333333333, 0.924593220000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.896297100000000, 0.416666666666667, 0.924593220000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 60 coordinates: [ 0.896297100000000, 0.750000000000000, 0.924593220000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 61 coordinates: [ 0.758558930000000, 0.250000000000000, 0.770729250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.758558930000000, 0.583333333333333, 0.770729250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.758558930000000, 0.916666666666667, 0.770729250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.241441070000000, 0.083333333333333, 0.229270750000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.241441070000000, 0.416666666666667, 0.229270750000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.241441070000000, 0.750000000000000, 0.229270750000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.258558930000000, 0.250000000000000, 0.729270750000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.258558930000000, 0.583333333333333, 0.729270750000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.258558930000000, 0.916666666666667, 0.729270750000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.741441070000000, 0.083333333333333, 0.270729250000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.741441070000000, 0.416666666666667, 0.270729250000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 72 coordinates: [ 0.741441070000000, 0.750000000000000, 0.270729250000000 ] mass: 78.960000 reduced_to: 70 - symbol: In # 73 coordinates: [ 0.687774790000000, 0.083333333333333, 0.861530190000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.687774790000000, 0.416666666666667, 0.861530190000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.687774790000000, 0.750000000000000, 0.861530190000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.312225210000000, 0.250000000000000, 0.138469810000000 ] mass: 114.818000 reduced_to: 76 - symbol: In # 77 coordinates: [ 0.312225210000000, 0.583333333333333, 0.138469810000000 ] mass: 114.818000 reduced_to: 76 - symbol: In # 78 coordinates: [ 0.312225210000000, 0.916666666666667, 0.138469810000000 ] mass: 114.818000 reduced_to: 76 - symbol: In # 79 coordinates: [ 0.187774790000000, 0.083333333333333, 0.638469810000000 ] mass: 114.818000 reduced_to: 79 - symbol: In # 80 coordinates: [ 0.187774790000000, 0.416666666666667, 0.638469810000000 ] mass: 114.818000 reduced_to: 79 - symbol: In # 81 coordinates: [ 0.187774790000000, 0.750000000000000, 0.638469810000000 ] mass: 114.818000 reduced_to: 79 - symbol: In # 82 coordinates: [ 0.812225210000000, 0.250000000000000, 0.361530190000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 83 coordinates: [ 0.812225210000000, 0.583333333333333, 0.361530190000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 84 coordinates: [ 0.812225210000000, 0.916666666666667, 0.361530190000000 ] mass: 114.818000 reduced_to: 82 - symbol: La # 85 coordinates: [ 0.640363530000000, 0.083333333333333, 0.093563190000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 86 coordinates: [ 0.640363530000000, 0.416666666666667, 0.093563190000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 87 coordinates: [ 0.640363530000000, 0.750000000000000, 0.093563190000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 88 coordinates: [ 0.359636470000000, 0.250000000000000, 0.906436810000000 ] mass: 138.905470 reduced_to: 88 - symbol: La # 89 coordinates: [ 0.359636470000000, 0.583333333333333, 0.906436810000000 ] mass: 138.905470 reduced_to: 88 - symbol: La # 90 coordinates: [ 0.359636470000000, 0.916666666666667, 0.906436810000000 ] mass: 138.905470 reduced_to: 88 - symbol: La # 91 coordinates: [ 0.140363530000000, 0.083333333333333, 0.406436810000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 92 coordinates: [ 0.140363530000000, 0.416666666666667, 0.406436810000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 93 coordinates: [ 0.140363530000000, 0.750000000000000, 0.406436810000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 94 coordinates: [ 0.859636470000000, 0.250000000000000, 0.593563190000000 ] mass: 138.905470 reduced_to: 94 - symbol: La # 95 coordinates: [ 0.859636470000000, 0.583333333333333, 0.593563190000000 ] mass: 138.905470 reduced_to: 94 - 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