# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3dbf9b65-08d0-4af4-a376-afc26a4f8fe5/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 MgP2(H8O5)2 / I4_1/acd (142) / materials id 24195](https://mdr.nims.go.jp/datasets/9c96a8f8-7b98-4e8f-b51e-b629ab02e7fb)

## 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: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"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:  - [    -5.098304330000000,     5.098304330000000,    10.112285910000001 ] # a  - [     5.098304330000000,    -5.098304330000000,    10.112285910000001 ] # b  - [     5.098304330000000,     5.098304330000000,   -10.112285910000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.839468490000000,  0.992843490000000,  0.504054780000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.164586290000000,  0.011211290000000,  0.504054780000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.507156510000000,  0.660531510000000,  0.495945220000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.761211290000000,  0.757156510000000,  0.346625000000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.410531510000000,  0.414586290000000,  0.653375000000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.085413710000000,  0.089468490000000,  0.346625000000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.742843490000000,  0.738788710000000,  0.653375000000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.488788710000000,  0.335413710000000,  0.495945220000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.910531510000000,  0.257156510000000,  0.995945220000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.585413710000000,  0.238788710000000,  0.995945220000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.242843490000000,  0.589468490000000,  0.004054780000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.988788710000000,  0.492843490000000,  0.153375000000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.339468490000000,  0.835413710000000,  0.846625000000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.664586290000000,  0.160531510000000,  0.153375000000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.007156510000000,  0.511211290000000,  0.846625000000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.261211290000000,  0.914586290000000,  0.004054780000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.731921090000000,  0.032613030000000,  0.817538820000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.585617730000000,  0.284925790000000,  0.817538820000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.467386970000000,  0.768078910000000,  0.182461180000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.034925790000000,  0.717386970000000,  0.199308060000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.518078910000000,  0.835617730000000,  0.800691940000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.664382270000000,  0.981921090000000,  0.199308060000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.782613030000000,  0.465074210000000,  0.800691940000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.215074210000000,  0.914382270000000,  0.182461180000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.018078910000000,  0.217386970000000,  0.682461180000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.164382270000000,  0.965074210000000,  0.682461180000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.282613030000000,  0.481921090000000,  0.317538820000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.715074210000000,  0.532613030000000,  0.300691940000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.188094640000000,  0.574146150000000,  0.501351530000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.231921090000000,  0.414382270000000,  0.699308060000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.967386970000000,  0.784925790000000,  0.699308060000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.534925790000000,  0.335617730000000,  0.317538820000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.787375570000000,  0.974146790000000,  0.700989000000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.413613430000000,  0.226842210000000,  0.700989000000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.525853210000000,  0.712624430000000,  0.299011000000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.976842210000000,  0.775853210000000,  0.313228780000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.462624430000000,  0.663613430000000,  0.686771220000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.836386570000000,  0.037375570000000,  0.313228780000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.724146790000000,  0.523157790000000,  0.686771220000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.273157790000000,  0.086386570000000,  0.299011000000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.962624430000000,  0.275853210000000,  0.799011000000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.336386570000000,  0.023157790000000,  0.799011000000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.224146790000000,  0.537375570000000,  0.200989000000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.773157790000000,  0.474146790000000,  0.186771220000000 ]    mass: 1.007940  - symbol: H  # 45    coordinates: [  0.287375570000000,  0.586386570000000,  0.813228780000000 ]    mass: 1.007940  - symbol: H  # 46    coordinates: [  0.913613430000000,  0.212624430000000,  0.186771220000000 ]    mass: 1.007940  - symbol: H  # 47    coordinates: [  0.025853210000000,  0.726842210000000,  0.813228780000000 ]    mass: 1.007940  - symbol: H  # 48    coordinates: [  0.476842210000000,  0.163613430000000,  0.200989000000000 ]    mass: 1.007940  - symbol: H  # 49    coordinates: [  0.061905360000000,  0.063256890000000,  0.886051510000000 ]    mass: 1.007940  - symbol: H  # 50    coordinates: [  0.324146150000000,  0.322794620000000,  0.886051510000000 ]    mass: 1.007940  - symbol: H  # 51    coordinates: [  0.436743110000000,  0.438094640000000,  0.113948490000000 ]    mass: 1.007940  - symbol: H  # 52    coordinates: [  0.072794620000000,  0.686743110000000,  0.498648470000000 ]    mass: 1.007940  - symbol: H  # 53    coordinates: [  0.572794620000000,  0.074146150000000,  0.386051510000000 ]    mass: 1.007940  - symbol: H  # 54    coordinates: [  0.936743110000000,  0.822794620000000,  0.998648470000000 ]    mass: 1.007940  - symbol: H  # 55    coordinates: [  0.824146150000000,  0.938094640000000,  0.001351530000000 ]    mass: 1.007940  - symbol: H  # 56    coordinates: [  0.561905360000000,  0.675853850000000,  0.998648470000000 ]    mass: 1.007940  - symbol: H  # 57    coordinates: [  0.677205380000000,  0.563256890000000,  0.001351530000000 ]    mass: 1.007940  - symbol: H  # 58    coordinates: [  0.313256890000000,  0.811905360000000,  0.386051510000000 ]    mass: 1.007940  - symbol: H  # 59    coordinates: [  0.425853850000000,  0.927205380000000,  0.613948490000000 ]    mass: 1.007940  - symbol: H  # 60    coordinates: [  0.688094640000000,  0.186743110000000,  0.613948490000000 ]    mass: 1.007940  - symbol: H  # 61    coordinates: [  0.177205380000000,  0.175853850000000,  0.113948490000000 ]    mass: 1.007940  - symbol: H  # 62    coordinates: [  0.813256890000000,  0.427205380000000,  0.501351530000000 ]    mass: 1.007940  - symbol: H  # 63    coordinates: [  0.925853850000000,  0.311905360000000,  0.498648470000000 ]    mass: 1.007940  - symbol: H  # 64    coordinates: [  0.085617730000000,  0.268078910000000,  0.300691940000000 ]    mass: 1.007940  - symbol: O  # 65    coordinates: [  0.919888270000000,  0.918577080000000,  0.679626130000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.259737860000000,  0.261049050000000,  0.679626130000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.581422920000000,  0.580111730000000,  0.320373870000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.011049050000000,  0.831422920000000,  0.501311190000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.330111730000000,  0.509737860000000,  0.498688810000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.990262140000000,  0.169888270000000,  0.501311190000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.668577080000000,  0.488950950000000,  0.498688810000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.238950950000000,  0.240262140000000,  0.320373870000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.830111730000000,  0.331422920000000,  0.820373870000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.490262140000000,  0.988950950000000,  0.820373870000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.168577080000000,  0.669888270000000,  0.179626130000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.738950950000000,  0.418577080000000,  0.998688810000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.419888270000000,  0.740262140000000,  0.001311190000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.759737860000000,  0.080111730000000,  0.998688810000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.081422920000000,  0.761049050000000,  0.001311190000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.511049050000000,  0.009737860000000,  0.179626130000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.544005650000000,  0.751845650000000,  0.803118520000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.759112870000000,  0.551272870000000,  0.803118520000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.748154350000000,  0.955994350000000,  0.196881480000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.301272870000000,  0.998154350000000,  0.292160000000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.705994350000000,  0.009112870000000,  0.707840000000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.490887130000000,  0.794005650000000,  0.292160000000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.501845650000000,  0.198727130000000,  0.707840000000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.948727130000000,  0.740887130000000,  0.196881480000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.205994350000000,  0.498154350000000,  0.696881480000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.990887130000000,  0.698727130000000,  0.696881480000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.001845650000000,  0.294005650000000,  0.303118520000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.448727130000000,  0.251845650000000,  0.207840000000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.044005650000000,  0.240887130000000,  0.792160000000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.259112870000000,  0.455994350000000,  0.207840000000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.248154350000000,  0.051272870000000,  0.792160000000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.801272870000000,  0.509112870000000,  0.303118520000000 ]    mass: 15.999400  - symbol: O  # 97    coordinates: [  0.852416290000000,  0.852416290000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 98    coordinates: [  0.602416290000000,  0.102416290000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 99    coordinates: [  0.397583710000000,  0.897583710000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 100    coordinates: [  0.647583710000000,  0.647583710000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 101    coordinates: [  0.897583710000000,  0.397583710000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 102    coordinates: [  0.147583710000000,  0.147583710000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 103    coordinates: [  0.352416290000000,  0.352416290000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 104    coordinates: [  0.102416290000000,  0.602416290000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Mg # 105    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 106    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 107    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 108    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: P  # 109    coordinates: [  0.865537350000000,  0.375000000000000,  0.990537350000000 ]    mass: 30.973762  - symbol: P  # 110    coordinates: [  0.625000000000000,  0.115537350000000,  0.990537350000000 ]    mass: 30.973762  - symbol: P  # 111    coordinates: [  0.125000000000000,  0.634462650000000,  0.009462650000000 ]    mass: 30.973762  - symbol: P  # 112    coordinates: [  0.384462650000000,  0.875000000000000,  0.009462650000000 ]    mass: 30.973762  - symbol: P  # 113    coordinates: [  0.365537350000000,  0.375000000000000,  0.490537350000000 ]    mass: 30.973762  - symbol: P  # 114    coordinates: [  0.625000000000000,  0.615537350000000,  0.490537350000000 ]    mass: 30.973762  - symbol: P  # 115    coordinates: [  0.125000000000000,  0.134462650000000,  0.509462650000000 ]    mass: 30.973762  - symbol: P  # 116    coordinates: [  0.884462650000000,  0.875000000000000,  0.509462650000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.098071823029050,     0.049444804513048 ] # a*  - [     0.098071823029050,     0.000000000000000,     0.049444804513048 ] # b*  - [     0.098071823029050,     0.098071823029050,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.196608660000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.196608660000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.224571820000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.328714890000000,  0.175339890000000,  0.664128600000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.175339890000000,  0.328714890000000,  0.835871400000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.824660110000000,  0.671285110000000,  0.835871400000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.171285110000000,  0.175339890000000,  0.585871400000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.828714890000000,  0.824660110000000,  0.585871400000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.675339890000000,  0.671285110000000,  0.414128600000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.324660110000000,  0.328714890000000,  0.414128600000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.671285110000000,  0.824660110000000,  0.664128600000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.671285110000000,  0.324660110000000,  0.585871400000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.824660110000000,  0.171285110000000,  0.414128600000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.175339890000000,  0.828714890000000,  0.414128600000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.828714890000000,  0.324660110000000,  0.664128600000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.171285110000000,  0.675339890000000,  0.664128600000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.324660110000000,  0.828714890000000,  0.835871400000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.675339890000000,  0.171285110000000,  0.835871400000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.328714890000000,  0.675339890000000,  0.585871400000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.559115380000000,  0.258423440000000,  0.473497650000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.758423440000000,  0.059115380000000,  0.526502350000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.241576560000000,  0.940884620000000,  0.526502350000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.940884620000000,  0.258423440000000,  0.776502350000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.059115380000000,  0.741576560000000,  0.776502350000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.258423440000000,  0.940884620000000,  0.723497650000000 ]    mass: 1.007940    reduced_to: 22  - 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