# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/411e5f66-5f24-4aa5-9cdb-dd2304dc84a9/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 Mg3(AsO4)2 / I-4 (82) / materials id 758196](https://mdr.nims.go.jp/datasets/b598d1e1-1401-4786-a8c4-ea728b514843)

## 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-4"  number: 82  Hall_symbol: "I -4"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:  - [    -3.405802310000000,     3.405802310000000,     9.434746015000000 ] # a  - [     3.405802310000000,    -3.405802310000000,     9.434746015000000 ] # b  - [     3.405802310000000,     3.405802310000000,    -9.434746015000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.128800190000000,  0.631209660000000,  0.008296110000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.228075590000000,  0.228075590000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.879495920000000,  0.871199810000000,  0.502409470000000 ]    mass: 24.305000  - symbol: Mg # 5    coordinates: [  0.622913550000000,  0.120504080000000,  0.991703890000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.478827820000000,  0.978827820000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 7    coordinates: [  0.771924410000000,  0.771924410000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 8    coordinates: [  0.021172180000000,  0.521172180000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 9    coordinates: [  0.368790340000000,  0.377086450000000,  0.497590530000000 ]    mass: 24.305000  - symbol: As # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.627728600000000,  0.531431910000000,  0.407693930000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.123737980000000,  0.220034670000000,  0.592306070000000 ]    mass: 74.921600  - symbol: As # 13    coordinates: [  0.468568090000000,  0.876262020000000,  0.096296690000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.779965330000000,  0.372271400000000,  0.903703310000000 ]    mass: 74.921600  - symbol: O  # 16    coordinates: [  0.162530590000000,  0.904169540000000,  0.157430790000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.441653460000000,  0.676685760000000,  0.330381920000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.806437740000000,  0.618199010000000,  0.730377210000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.923939470000000,  0.193562260000000,  0.811761270000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.144308880000000,  0.449842220000000,  0.712962340000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.081495850000000,  0.310722390000000,  0.783355640000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.527366750000000,  0.298140210000000,  0.216644360000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.736879880000000,  0.431346540000000,  0.287037660000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.381800990000000,  0.112178200000000,  0.188238730000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.994900200000000,  0.837469410000000,  0.741638950000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.568653460000000,  0.855691120000000,  0.305533340000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.887821800000000,  0.076060530000000,  0.269622790000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.346303840000000,  0.111271540000000,  0.669618080000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.701859790000000,  0.918504150000000,  0.229226540000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.146835780000000,  0.917067860000000,  0.649949100000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.746738750000000,  0.005099800000000,  0.842569210000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.503113320000000,  0.853164220000000,  0.770232080000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.323314240000000,  0.653696160000000,  0.764967700000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.888728460000000,  0.558346540000000,  0.235032300000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.082932140000000,  0.732881240000000,  0.229767920000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.267118760000000,  0.496886680000000,  0.350050900000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.689277610000000,  0.472633250000000,  0.770773460000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.550157780000000,  0.263120120000000,  0.694466660000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.095830460000000,  0.253261250000000,  0.258361050000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.146808286121575,     0.052995597253500 ] # a*  - [     0.146808286121575,     0.000000000000000,     0.052995597253500 ] # b*  - [     0.146808286121575,     0.146808286121575,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.811604620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.811604620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.869492030000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.255352790000000,  0.752943320000000,  0.375856870000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.228075590000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.747056680000000,  0.755352790000000,  0.124143130000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.744647210000000,  0.247056680000000,  0.375856870000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.478827820000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.271924410000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.021172180000000 ]    mass: 24.305000    reduced_to: 8  - symbol: Mg # 9    coordinates: [  0.252943320000000,  0.244647210000000,  0.124143130000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.755352790000000,  0.252943320000000,  0.875856870000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.728075590000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 13    coordinates: [  0.247056680000000,  0.255352790000000,  0.624143130000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 14    coordinates: [  0.244647210000000,  0.747056680000000,  0.875856870000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.978827820000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.771924410000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.521172180000000 ]    mass: 24.305000    reduced_to: 8  - symbol: Mg # 18    coordinates: [  0.752943320000000,  0.744647210000000,  0.624143130000000 ]    mass: 24.305000    reduced_to: 9  - symbol: As # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.155698620000000,  0.251995310000000,  0.375733290000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 21    coordinates: [  0.844301380000000,  0.748004690000000,  0.375733290000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.751995310000000,  0.344301380000000,  0.124266710000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.248004690000000,  0.655698620000000,  0.124266710000000 ]    mass: 74.921600    reduced_to: 24  - symbol: As # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 26    coordinates: [  0.655698620000000,  0.751995310000000,  0.875733290000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 27    coordinates: [  0.344301380000000,  0.248004690000000,  0.875733290000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 28    coordinates: [  0.251995310000000,  0.844301380000000,  0.624266710000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 30    coordinates: [  0.748004690000000,  0.155698620000000,  0.624266710000000 ]    mass: 74.921600    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.449534870000000,  0.707895920000000,  0.454634670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.282707110000000,  0.047674810000000,  0.393978650000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.271069240000000,  0.459307970000000,  0.347129770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.040692030000000,  0.771069240000000,  0.152870230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.009247840000000,  0.703714500000000,  0.440594380000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.006291090000000,  0.777064550000000,  0.304431300000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.993708910000000,  0.222935450000000,  0.304431300000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.990752160000000,  0.296285500000000,  0.440594380000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.959307970000000,  0.228930760000000,  0.152870230000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.792104080000000,  0.949534870000000,  0.045365330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.796285500000000,  0.509247840000000,  0.059405620000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.728930760000000,  0.540692030000000,  0.347129770000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.717292890000000,  0.952325190000000,  0.393978650000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.722935450000000,  0.506291090000000,  0.195568700000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.710090590000000,  0.939858510000000,  0.206977270000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.550465130000000,  0.292104080000000,  0.454634670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.560141490000000,  0.210090590000000,  0.293022730000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.547674810000000,  0.217292890000000,  0.106021350000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.452325190000000,  0.782707110000000,  0.106021350000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.439858510000000,  0.789909410000000,  0.293022730000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.289909410000000,  0.060141490000000,  0.206977270000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.277064550000000,  0.493708910000000,  0.195568700000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.203714500000000,  0.490752160000000,  0.059405620000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.207895920000000,  0.050465130000000,  0.045365330000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.949534870000000,  0.207895920000000,  0.954634670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.782707110000000,  0.547674810000000,  0.893978650000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.771069240000000,  0.959307970000000,  0.847129770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.540692030000000,  0.271069240000000,  0.652870230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.509247840000000,  0.203714500000000,  0.940594380000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.506291090000000,  0.277064550000000,  0.804431300000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.493708910000000,  0.722935450000000,  0.804431300000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.490752160000000,  0.796285500000000,  0.940594380000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.459307970000000,  0.728930760000000,  0.652870230000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.292104080000000,  0.449534870000000,  0.545365330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.296285500000000,  0.009247840000000,  0.559405620000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.228930760000000,  0.040692030000000,  0.847129770000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.217292890000000,  0.452325190000000,  0.893978650000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.222935450000000,  0.006291090000000,  0.695568700000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.210090590000000,  0.439858510000000,  0.706977270000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.050465130000000,  0.792104080000000,  0.954634670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.060141490000000,  0.710090590000000,  0.793022730000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.047674810000000,  0.717292890000000,  0.606021350000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.952325190000000,  0.282707110000000,  0.606021350000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.939858510000000,  0.289909410000000,  0.793022730000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.789909410000000,  0.560141490000000,  0.706977270000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.777064550000000,  0.993708910000000,  0.695568700000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.703714500000000,  0.990752160000000,  0.559405620000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.707895920000000,  0.550465130000000,  0.545365330000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     6.811604620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.811604620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.869492030000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.255352790000000,  0.752943320000000,  0.375856870000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.228075590000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.747056680000000,  0.755352790000000,  0.124143130000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.744647210000000,  0.247056680000000,  0.375856870000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.478827820000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.271924410000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.021172180000000 ]    mass: 24.305000    reduced_to: 8  - symbol: Mg # 9    coordinates: [  0.252943320000000,  0.244647210000000,  0.124143130000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.755352790000000,  0.252943320000000,  0.875856870000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - 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