# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2ac191e-07d5-4176-b690-092554de72e7/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 NaGa(TeO3)2 / Pbca (61) / materials id 554193](https://mdr.nims.go.jp/datasets/e4a7b84e-b2fa-45e6-9b7f-88819c383aa3)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.699646220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.211854779999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.375955330000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.336999290000000,  0.862000870000000,  0.757590530000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.836999290000000,  0.637999130000000,  0.242409470000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.663000710000000,  0.137999130000000,  0.242409470000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.663000710000000,  0.362000870000000,  0.742409470000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.836999290000000,  0.862000870000000,  0.742409470000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.336999290000000,  0.637999130000000,  0.257590530000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.163000710000000,  0.362000870000000,  0.757590530000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.163000710000000,  0.137999130000000,  0.257590530000000 ]    mass: 22.989769  - symbol: Ga # 9    coordinates: [  0.695979130000000,  0.019832220000000,  0.502350850000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.304020870000000,  0.980167780000000,  0.497649150000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.804020870000000,  0.980167780000000,  0.002350850000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.304020870000000,  0.519832220000000,  0.997649150000000 ]    mass: 69.723000  - symbol: Ga # 13    coordinates: [  0.695979130000000,  0.480167780000000,  0.002350850000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.195979130000000,  0.480167780000000,  0.497649150000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.804020870000000,  0.519832220000000,  0.502350850000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.195979130000000,  0.019832220000000,  0.997649150000000 ]    mass: 69.723000  - symbol: Te # 17    coordinates: [  0.444592930000000,  0.579461100000000,  0.713975180000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.085582620000000,  0.761155140000000,  0.009369630000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.914417380000000,  0.261155140000000,  0.490630370000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.585582620000000,  0.738844860000000,  0.990630370000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.414417380000000,  0.238844860000000,  0.509369630000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.585582620000000,  0.761155140000000,  0.490630370000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.055407070000000,  0.420538900000000,  0.213975180000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.055407070000000,  0.079461100000000,  0.713975180000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.914417380000000,  0.238844860000000,  0.990630370000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.944592930000000,  0.579461100000000,  0.786024820000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.085582620000000,  0.738844860000000,  0.509369630000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.444592930000000,  0.920538900000000,  0.213975180000000 ]    mass: 127.600000  - symbol: Te # 29    coordinates: [  0.555407070000000,  0.420538900000000,  0.286024820000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.414417380000000,  0.261155140000000,  0.009369630000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.555407070000000,  0.079461100000000,  0.786024820000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.944592930000000,  0.920538900000000,  0.286024820000000 ]    mass: 127.600000  - symbol: O  # 33    coordinates: [  0.127890500000000,  0.541665000000000,  0.124557130000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.572443960000000,  0.766076190000000,  0.310095650000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.500107570000000,  0.508990790000000,  0.872930070000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.257174300000000,  0.128892750000000,  0.479031720000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.816126510000000,  0.448446630000000,  0.163078160000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.870002860000000,  0.833706020000000,  0.971872980000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.742825700000000,  0.871107250000000,  0.520968280000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.757174300000000,  0.371107250000000,  0.520968280000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.870002860000000,  0.666293980000000,  0.471872980000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.372109500000000,  0.041665000000000,  0.124557130000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.127890500000000,  0.958335000000000,  0.624557130000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.927556040000000,  0.233923810000000,  0.810095650000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.627890500000000,  0.541665000000000,  0.375442870000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.816126510000000,  0.051553370000000,  0.663078160000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.683873490000000,  0.551553370000000,  0.663078160000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.316126510000000,  0.448446630000000,  0.336921840000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.683873490000000,  0.948446630000000,  0.163078160000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.872109500000000,  0.041665000000000,  0.375442870000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.999892430000000,  0.008990790000000,  0.872930070000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.372109500000000,  0.458335000000000,  0.624557130000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.183873490000000,  0.551553370000000,  0.836921840000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.370002860000000,  0.833706020000000,  0.528127020000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.129997140000000,  0.166293980000000,  0.028127020000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.000107570000000,  0.991009210000000,  0.127069930000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.242825700000000,  0.871107250000000,  0.979031720000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.627890500000000,  0.958335000000000,  0.875442870000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.500107570000000,  0.991009210000000,  0.372930070000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.257174300000000,  0.371107250000000,  0.979031720000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.316126510000000,  0.051553370000000,  0.836921840000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.927556040000000,  0.266076190000000,  0.310095650000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.572443960000000,  0.733923810000000,  0.810095650000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.427556040000000,  0.233923810000000,  0.689904350000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.242825700000000,  0.628892750000000,  0.479031720000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.000107570000000,  0.508990790000000,  0.627069930000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.370002860000000,  0.666293980000000,  0.028127020000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.629997140000000,  0.166293980000000,  0.471872980000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.499892430000000,  0.008990790000000,  0.627069930000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.072443960000000,  0.766076190000000,  0.189904350000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.999892430000000,  0.491009210000000,  0.372930070000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.742825700000000,  0.628892750000000,  0.020968280000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.499892430000000,  0.491009210000000,  0.127069930000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.072443960000000,  0.733923810000000,  0.689904350000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.129997140000000,  0.333706020000000,  0.528127020000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.872109500000000,  0.458335000000000,  0.875442870000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.629997140000000,  0.333706020000000,  0.971872980000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.427556040000000,  0.266076190000000,  0.189904350000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.757174300000000,  0.128892750000000,  0.020968280000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.183873490000000,  0.948446630000000,  0.336921840000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.129876097086445,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.075689599730826,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.096376667805103 ] # c*unit_cell:  lattice:  - [     7.699646220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.211854779999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.375955330000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.336999290000000,  0.862000870000000,  0.757590530000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.836999290000000,  0.637999130000000,  0.242409470000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.663000710000000,  0.137999130000000,  0.242409470000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.663000710000000,  0.362000870000000,  0.742409470000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.836999290000000,  0.862000870000000,  0.742409470000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.336999290000000,  0.637999130000000,  0.257590530000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.163000710000000,  0.362000870000000,  0.757590530000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.163000710000000,  0.137999130000000,  0.257590530000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.695979130000000,  0.019832220000000,  0.502350850000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.304020870000000,  0.980167780000000,  0.497649150000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.804020870000000,  0.980167780000000,  0.002350850000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.304020870000000,  0.519832220000000,  0.997649150000000 ]    mass: 69.723000    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.695979130000000,  0.480167780000000,  0.002350850000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.195979130000000,  0.480167780000000,  0.497649150000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Ga # 15    coordinates: [  0.804020870000000,  0.519832220000000,  0.502350850000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.195979130000000,  0.019832220000000,  0.997649150000000 ]    mass: 69.723000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.444592930000000,  0.579461100000000,  0.713975180000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.085582620000000,  0.761155140000000,  0.009369630000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.914417380000000,  0.261155140000000,  0.490630370000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.585582620000000,  0.738844860000000,  0.990630370000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.414417380000000,  0.238844860000000,  0.509369630000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.585582620000000,  0.761155140000000,  0.490630370000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.055407070000000,  0.420538900000000,  0.213975180000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.055407070000000,  0.079461100000000,  0.713975180000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.914417380000000,  0.238844860000000,  0.990630370000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.944592930000000,  0.579461100000000,  0.786024820000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.085582620000000,  0.738844860000000,  0.509369630000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.444592930000000,  0.920538900000000,  0.213975180000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 29    coordinates: [  0.555407070000000,  0.420538900000000,  0.286024820000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.414417380000000,  0.261155140000000,  0.009369630000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 31    coordinates: [  0.555407070000000,  0.079461100000000,  0.786024820000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.944592930000000,  0.920538900000000,  0.286024820000000 ]    mass: 127.600000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.127890500000000,  0.541665000000000,  0.124557130000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.572443960000000,  0.766076190000000,  0.310095650000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.500107570000000,  0.508990790000000,  0.872930070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.257174300000000,  0.128892750000000,  0.479031720000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.816126510000000,  0.448446630000000,  0.163078160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.870002860000000,  0.833706020000000,  0.971872980000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.742825700000000,  0.871107250000000,  0.520968280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.757174300000000,  0.371107250000000,  0.520968280000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.870002860000000,  0.666293980000000,  0.471872980000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.372109500000000,  0.041665000000000,  0.124557130000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.127890500000000,  0.958335000000000,  0.624557130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.927556040000000,  0.233923810000000,  0.810095650000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.627890500000000,  0.541665000000000,  0.375442870000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.816126510000000,  0.051553370000000,  0.663078160000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.683873490000000,  0.551553370000000,  0.663078160000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.316126510000000,  0.448446630000000,  0.336921840000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.683873490000000,  0.948446630000000,  0.163078160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.872109500000000,  0.041665000000000,  0.375442870000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.999892430000000,  0.008990790000000,  0.872930070000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.372109500000000,  0.458335000000000,  0.624557130000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.183873490000000,  0.551553370000000,  0.836921840000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.370002860000000,  0.833706020000000,  0.528127020000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.129997140000000,  0.166293980000000,  0.028127020000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.000107570000000,  0.991009210000000,  0.127069930000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.242825700000000,  0.871107250000000,  0.979031720000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.627890500000000,  0.958335000000000,  0.875442870000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.500107570000000,  0.991009210000000,  0.372930070000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.257174300000000,  0.371107250000000,  0.979031720000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.316126510000000,  0.051553370000000,  0.836921840000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.927556040000000,  0.266076190000000,  0.310095650000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.572443960000000,  0.733923810000000,  0.810095650000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.427556040000000,  0.233923810000000,  0.689904350000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.242825700000000,  0.628892750000000,  0.479031720000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.000107570000000,  0.508990790000000,  0.627069930000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.370002860000000,  0.666293980000000,  0.028127020000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.629997140000000,  0.166293980000000,  0.471872980000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.499892430000000,  0.008990790000000,  0.627069930000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.072443960000000,  0.766076190000000,  0.189904350000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.999892430000000,  0.491009210000000,  0.372930070000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.742825700000000,  0.628892750000000,  0.020968280000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.499892430000000,  0.491009210000000,  0.127069930000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.072443960000000,  0.733923810000000,  0.689904350000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.129997140000000,  0.333706020000000,  0.528127020000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.872109500000000,  0.458335000000000,  0.875442870000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.629997140000000,  0.333706020000000,  0.971872980000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.427556040000000,  0.266076190000000,  0.189904350000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.757174300000000,  0.128892750000000,  0.020968280000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.183873490000000,  0.948446630000000,  0.336921840000000 ]    mass: 15.999400    reduced_to: 80supercell:  lattice:  - [     7.699646220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.211854779999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.375955330000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.336999290000000,  0.862000870000000,  0.757590530000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.836999290000000,  0.637999130000000,  0.242409470000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.663000710000000,  0.137999130000000,  0.242409470000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.663000710000000,  0.362000870000000,  0.742409470000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.836999290000000,  0.862000870000000,  0.742409470000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.336999290000000,  0.637999130000000,  0.257590530000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.163000710000000,  0.362000870000000,  0.757590530000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.163000710000000,  0.137999130000000,  0.257590530000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.695979130000000,  0.019832220000000,  0.502350850000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.304020870000000,  0.980167780000000,  0.497649150000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.804020870000000,  0.980167780000000,  0.002350850000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.304020870000000,  0.519832220000000,  0.997649150000000 ]    mass: 69.723000    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.695979130000000,  0.480167780000000,  0.002350850000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.195979130000000,  0.480167780000000,  0.497649150000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Ga # 15    coordinates: [  0.804020870000000,  0.519832220000000,  0.502350850000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.195979130000000,  0.019832220000000,  0.997649150000000 ]    mass: 69.723000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.444592930000000,  0.579461100000000,  0.713975180000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.085582620000000,  0.761155140000000,  0.009369630000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.914417380000000,  0.261155140000000,  0.490630370000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.585582620000000,  0.738844860000000,  0.990630370000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.414417380000000,  0.238844860000000,  0.509369630000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.585582620000000,  0.761155140000000,  0.490630370000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.055407070000000,  0.420538900000000,  0.213975180000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.055407070000000,  0.079461100000000,  0.713975180000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.914417380000000,  0.238844860000000,  0.990630370000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.944592930000000,  0.579461100000000,  0.786024820000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.085582620000000,  0.738844860000000,  0.509369630000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.444592930000000,  0.920538900000000,  0.213975180000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 29    coordinates: [  0.555407070000000,  0.420538900000000,  0.286024820000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.414417380000000,  0.261155140000000,  0.009369630000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 31    coordinates: [  0.555407070000000,  0.079461100000000,  0.786024820000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.944592930000000,  0.920538900000000,  0.286024820000000 ]    mass: 127.600000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.127890500000000,  0.541665000000000,  0.124557130000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.572443960000000,  0.766076190000000,  0.310095650000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.500107570000000,  0.508990790000000,  0.872930070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.257174300000000,  0.128892750000000,  0.479031720000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.816126510000000,  0.448446630000000,  0.163078160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.870002860000000,  0.833706020000000,  0.971872980000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.742825700000000,  0.871107250000000,  0.520968280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.757174300000000,  0.371107250000000,  0.520968280000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.870002860000000,  0.666293980000000,  0.471872980000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.372109500000000,  0.041665000000000,  0.124557130000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.127890500000000,  0.958335000000000,  0.624557130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.927556040000000,  0.233923810000000,  0.810095650000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.627890500000000,  0.541665000000000,  0.375442870000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.816126510000000,  0.051553370000000,  0.663078160000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.683873490000000,  0.551553370000000,  0.663078160000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.316126510000000,  0.448446630000000,  0.336921840000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.683873490000000,  0.948446630000000,  0.163078160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.872109500000000,  0.041665000000000,  0.375442870000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.999892430000000,  0.008990790000000,  0.872930070000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.372109500000000,  0.458335000000000,  0.624557130000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.183873490000000,  0.551553370000000,  0.836921840000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.370002860000000,  0.833706020000000,  0.528127020000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.129997140000000,  0.166293980000000,  0.028127020000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.000107570000000,  0.991009210000000,  0.127069930000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.242825700000000,  0.871107250000000,  0.979031720000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.627890500000000,  0.958335000000000,  0.875442870000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.500107570000000,  0.991009210000000,  0.372930070000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.257174300000000,  0.371107250000000,  0.979031720000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.316126510000000,  0.051553370000000,  0.836921840000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.927556040000000,  0.266076190000000,  0.310095650000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.572443960000000,  0.733923810000000,  0.810095650000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.427556040000000,  0.233923810000000,  0.689904350000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.242825700000000,  0.628892750000000,  0.479031720000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.000107570000000,  0.508990790000000,  0.627069930000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.370002860000000,  0.666293980000000,  0.028127020000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.629997140000000,  0.166293980000000,  0.471872980000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.499892430000000,  0.008990790000000,  0.627069930000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.072443960000000,  0.766076190000000,  0.189904350000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.999892430000000,  0.491009210000000,  0.372930070000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.742825700000000,  0.628892750000000,  0.020968280000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.499892430000000,  0.491009210000000,  0.127069930000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.072443960000000,  0.733923810000000,  0.689904350000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.129997140000000,  0.333706020000000,  0.528127020000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.872109500000000,  0.458335000000000,  0.875442870000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.629997140000000,  0.333706020000000,  0.971872980000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.427556040000000,  0.266076190000000,  0.189904350000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.757174300000000,  0.128892750000000,  0.020968280000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.183873490000000,  0.948446630000000,  0.336921840000000 ]    mass: 15.999400    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0141299900000000,  0.0050611000000000,  0.0029894300000000 ]  - [   0.0009404100000000, -0.0006910000000000, -0.0000540200000000 ]  - [  -0.0006956900000000, -0.0007164100000000, -0.0002436600000000 ]  - [  -0.0006001200000000,  0.0007386100000000, -0.0002351100000000 ]  - [   0.0052481800000000,  0.0006745100000000, -0.0002946700000000 ]  - [   0.0005294200000000, -0.0007383500000000,  0.0004068400000000 ]  - [  -0.0008603900000000,  0.0007196700000000,  0.0002633900000000 ]  - [  -0.0007683600000000, -0.0007830000000000,  0.0002509000000000 ]  - [   0.0013685400000000,  0.0004828700000000, -0.0013646400000000 ]  - 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