# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8e5045e-4da4-42c8-b244-d83cfa8845ff/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 Sm2Te3 / I-42d (122) / materials id 684911](https://mdr.nims.go.jp/datasets/a3bb74e3-6c76-42b3-ade3-a5c075c7af8a)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.629393755000000,     4.629393755000000,    13.974652405000000 ] # a  - [     4.629393755000000,    -4.629393755000000,    13.974652405000000 ] # b  - [     4.629393755000000,     4.629393755000000,   -13.974652405000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.582050550000000,  0.082050550000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.375000000000000,  0.742533850000000,  0.867533850000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.836963760000000,  0.953876440000000,  0.372000600000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.167949450000000,  0.167949450000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.581875840000000,  0.464963160000000,  0.627999400000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.875000000000000,  0.507466150000000,  0.132466150000000 ]    mass: 150.360000  - symbol: Sm # 7    coordinates: [  0.046123560000000,  0.418124160000000,  0.883087320000000 ]    mass: 150.360000  - symbol: Sm # 8    coordinates: [  0.832050550000000,  0.832050550000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 9    coordinates: [  0.492533850000000,  0.625000000000000,  0.367533850000000 ]    mass: 150.360000  - symbol: Sm # 10    coordinates: [  0.535036840000000,  0.163036240000000,  0.116912680000000 ]    mass: 150.360000  - symbol: Sm # 11    coordinates: [  0.257466150000000,  0.125000000000000,  0.632466150000000 ]    mass: 150.360000  - symbol: Sm # 12    coordinates: [  0.917949450000000,  0.417949450000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 13    coordinates: [  0.703876440000000,  0.086963760000000,  0.872000600000000 ]    mass: 150.360000  - symbol: Sm # 14    coordinates: [  0.168124160000000,  0.296123560000000,  0.383087320000000 ]    mass: 150.360000  - symbol: Sm # 15    coordinates: [  0.214963160000000,  0.831875840000000,  0.127999400000000 ]    mass: 150.360000  - symbol: Sm # 16    coordinates: [  0.913036240000000,  0.785036840000000,  0.616912680000000 ]    mass: 150.360000  - symbol: Te # 17    coordinates: [  0.527455060000000,  0.424703090000000,  0.747856690000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.240507790000000,  0.992452570000000,  0.097806280000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.509492210000000,  0.107298490000000,  0.251944780000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.894646290000000,  0.142701510000000,  0.902193720000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.855353710000000,  0.257547430000000,  0.748055220000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.222544940000000,  0.470401630000000,  0.397248030000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.676846400000000,  0.779598370000000,  0.252143310000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.073153600000000,  0.825296910000000,  0.602751970000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.185874090000000,  0.087738950000000,  0.742884980000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.912261050000000,  0.655146030000000,  0.098135140000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.557010890000000,  0.814125910000000,  0.901864860000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.174703090000000,  0.777455060000000,  0.247856690000000 ]    mass: 127.600000  - symbol: Te # 29    coordinates: [  0.529598370000000,  0.926846400000000,  0.752143310000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.892701510000000,  0.144646290000000,  0.402193720000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.344853970000000,  0.442989110000000,  0.257115020000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.742452570000000,  0.490507790000000,  0.597806280000000 ]    mass: 127.600000  - symbol: Te # 33    coordinates: [  0.857298490000000,  0.759492210000000,  0.751944780000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.575296910000000,  0.323153600000000,  0.102751970000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.220401630000000,  0.472544940000000,  0.897248030000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.837738950000000,  0.435874090000000,  0.242884980000000 ]    mass: 127.600000  - symbol: Te # 37    coordinates: [  0.192989110000000,  0.594853970000000,  0.757115020000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.007547430000000,  0.105353710000000,  0.248055220000000 ]    mass: 127.600000  - symbol: Te # 39    coordinates: [  0.564125910000000,  0.807010890000000,  0.401864860000000 ]    mass: 127.600000  - symbol: Te # 40    coordinates: [  0.405146030000000,  0.162261050000000,  0.598135140000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.108005502763720,     0.035779065232499 ] # a*  - [     0.108005502763720,     0.000000000000000,     0.035779065232499 ] # b*  - [     0.108005502763720,     0.108005502763720,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.258787509999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.258787509999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    27.949304810000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.582050550000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.117533850000000,  0.750000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.244456640000000,  0.127543960000000,  0.709419800000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.667949450000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.755543360000000,  0.872456040000000,  0.709419800000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.882466150000000,  0.250000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.627543960000000,  0.255543360000000,  0.790580200000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.832050550000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Sm # 9    coordinates: [  0.750000000000000,  0.617533850000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.372456040000000,  0.744456640000000,  0.790580200000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.250000000000000,  0.382466150000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.917949450000000 ]    mass: 150.360000    reduced_to: 12  - symbol: Sm # 13    coordinates: [  0.127543960000000,  0.744456640000000,  0.959419800000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 14    coordinates: [  0.255543360000000,  0.127543960000000,  0.040580200000000 ]    mass: 150.360000    reduced_to: 14  - symbol: Sm # 15    coordinates: [  0.872456040000000,  0.255543360000000,  0.959419800000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 16    coordinates: [  0.744456640000000,  0.872456040000000,  0.040580200000000 ]    mass: 150.360000    reduced_to: 16  - symbol: Sm # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.082050550000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 18    coordinates: [  0.617533850000000,  0.250000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 19    coordinates: [  0.744456640000000,  0.627543960000000,  0.209419800000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.167949450000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 21    coordinates: [  0.255543360000000,  0.372456040000000,  0.209419800000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 22    coordinates: [  0.382466150000000,  0.750000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 23    coordinates: [  0.127543960000000,  0.755543360000000,  0.290580200000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.332050550000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Sm # 25    coordinates: [  0.250000000000000,  0.117533850000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 26    coordinates: [  0.872456040000000,  0.244456640000000,  0.290580200000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 27    coordinates: [  0.750000000000000,  0.882466150000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.417949450000000 ]    mass: 150.360000    reduced_to: 12  - symbol: Sm # 29    coordinates: [  0.627543960000000,  0.244456640000000,  0.459419800000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 30    coordinates: [  0.755543360000000,  0.627543960000000,  0.540580200000000 ]    mass: 150.360000    reduced_to: 14  - symbol: Sm # 31    coordinates: [  0.372456040000000,  0.755543360000000,  0.459419800000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 32    coordinates: [  0.244456640000000,  0.372456040000000,  0.540580200000000 ]    mass: 150.360000    reduced_to: 16  - symbol: Te # 33    coordinates: [  0.822552360000000,  0.925304330000000,  0.602150730000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.424875530000000,  0.672930750000000,  0.567577040000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 35    coordinates: [  0.424875530000000,  0.827069250000000,  0.682422960000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.575124470000000,  0.327069250000000,  0.567577040000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 37    coordinates: [  0.575124470000000,  0.172930750000000,  0.682422960000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.822552360000000,  0.574695670000000,  0.647849270000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 39    coordinates: [  0.177447640000000,  0.074695670000000,  0.602150730000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.177447640000000,  0.425304330000000,  0.647849270000000 ]    mass: 127.600000    reduced_to: 40  - symbol: Te # 41    coordinates: [  0.322374920000000,  0.420510060000000,  0.765364030000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.920510060000000,  0.177625080000000,  0.734635970000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 43    coordinates: [  0.079489940000000,  0.822374920000000,  0.734635970000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 44    coordinates: [  0.925304330000000,  0.322552360000000,  0.852150730000000 ]    mass: 127.600000    reduced_to: 44  - symbol: Te # 45    coordinates: [  0.074695670000000,  0.677447640000000,  0.852150730000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.327069250000000,  0.075124470000000,  0.817577040000000 ]    mass: 127.600000    reduced_to: 46  - symbol: Te # 47    coordinates: [  0.677625080000000,  0.579489940000000,  0.765364030000000 ]    mass: 127.600000    reduced_to: 47  - symbol: Te # 48    coordinates: [  0.672930750000000,  0.924875530000000,  0.817577040000000 ]    mass: 127.600000    reduced_to: 48  - symbol: Te # 49    coordinates: [  0.827069250000000,  0.924875530000000,  0.932422960000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.425304330000000,  0.677447640000000,  0.897849270000000 ]    mass: 127.600000    reduced_to: 50  - symbol: Te # 51    coordinates: [  0.574695670000000,  0.322552360000000,  0.897849270000000 ]    mass: 127.600000    reduced_to: 51  - symbol: Te # 52    coordinates: [  0.420510060000000,  0.822374920000000,  0.015364030000000 ]    mass: 127.600000    reduced_to: 52  - symbol: Te # 53    coordinates: [  0.579489940000000,  0.177625080000000,  0.015364030000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 54    coordinates: [  0.172930750000000,  0.075124470000000,  0.932422960000000 ]    mass: 127.600000    reduced_to: 54  - symbol: Te # 55    coordinates: [  0.822374920000000,  0.579489940000000,  0.984635970000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 56    coordinates: [  0.177625080000000,  0.420510060000000,  0.984635970000000 ]    mass: 127.600000    reduced_to: 56  - symbol: Te # 57    coordinates: [  0.322552360000000,  0.425304330000000,  0.102150730000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 58    coordinates: [  0.924875530000000,  0.172930750000000,  0.067577040000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 59    coordinates: [  0.924875530000000,  0.327069250000000,  0.182422960000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 60    coordinates: [  0.075124470000000,  0.827069250000000,  0.067577040000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 61    coordinates: [  0.075124470000000,  0.672930750000000,  0.182422960000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 62    coordinates: [  0.322552360000000,  0.074695670000000,  0.147849270000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 63    coordinates: [  0.677447640000000,  0.574695670000000,  0.102150730000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 64    coordinates: [  0.677447640000000,  0.925304330000000,  0.147849270000000 ]    mass: 127.600000    reduced_to: 40  - symbol: Te # 65    coordinates: [  0.822374920000000,  0.920510060000000,  0.265364030000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 66    coordinates: [  0.420510060000000,  0.677625080000000,  0.234635970000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 67    coordinates: [  0.579489940000000,  0.322374920000000,  0.234635970000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 68    coordinates: [  0.425304330000000,  0.822552360000000,  0.352150730000000 ]    mass: 127.600000    reduced_to: 44  - symbol: Te # 69    coordinates: [  0.574695670000000,  0.177447640000000,  0.352150730000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 70    coordinates: [  0.827069250000000,  0.575124470000000,  0.317577040000000 ]    mass: 127.600000    reduced_to: 46  - symbol: Te # 71    coordinates: [  0.177625080000000,  0.079489940000000,  0.265364030000000 ]    mass: 127.600000    reduced_to: 47  - symbol: Te # 72    coordinates: [  0.172930750000000,  0.424875530000000,  0.317577040000000 ]    mass: 127.600000    reduced_to: 48  - symbol: Te # 73    coordinates: [  0.327069250000000,  0.424875530000000,  0.432422960000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 74    coordinates: [  0.925304330000000,  0.177447640000000,  0.397849270000000 ]    mass: 127.600000    reduced_to: 50  - symbol: Te # 75    coordinates: [  0.074695670000000,  0.822552360000000,  0.397849270000000 ]    mass: 127.600000    reduced_to: 51  - symbol: Te # 76    coordinates: [  0.920510060000000,  0.322374920000000,  0.515364030000000 ]    mass: 127.600000    reduced_to: 52  - symbol: Te # 77    coordinates: [  0.079489940000000,  0.677625080000000,  0.515364030000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 78    coordinates: [  0.672930750000000,  0.575124470000000,  0.432422960000000 ]    mass: 127.600000    reduced_to: 54  - symbol: Te # 79    coordinates: [  0.322374920000000,  0.079489940000000,  0.484635970000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 80    coordinates: [  0.677625080000000,  0.920510060000000,  0.484635970000000 ]    mass: 127.600000    reduced_to: 56supercell:  lattice:  - [     9.258787509999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.258787509999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    27.949304810000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.582050550000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.117533850000000,  0.750000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.244456640000000,  0.127543960000000,  0.709419800000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.667949450000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.755543360000000,  0.872456040000000,  0.709419800000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.882466150000000,  0.250000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.627543960000000,  0.255543360000000,  0.790580200000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.832050550000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Sm # 9    coordinates: [  0.750000000000000,  0.617533850000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.372456040000000,  0.744456640000000,  0.790580200000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.250000000000000,  0.382466150000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.917949450000000 ]    mass: 150.360000    reduced_to: 12  - symbol: Sm # 13    coordinates: [  0.127543960000000,  0.744456640000000,  0.959419800000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 14    coordinates: [  0.255543360000000,  0.127543960000000,  0.040580200000000 ]    mass: 150.360000    reduced_to: 14  - symbol: Sm # 15    coordinates: [  0.872456040000000,  0.255543360000000,  0.959419800000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 16    coordinates: [  0.744456640000000,  0.872456040000000,  0.040580200000000 ]    mass: 150.360000    reduced_to: 16  - 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