# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a2ab83b-55ab-404b-bd85-3ba904f5479f/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 Y7TmO12 / I2_12_12_1 (24) / materials id 766267](https://mdr.nims.go.jp/datasets/d6beca86-7ee5-435d-8457-eed739999d84)

## 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: "I2_12_12_1"  number: 24  Hall_symbol: "I 2b 2c"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:  - [    -5.257836425000000,     5.258093330000000,     5.260107250000000 ] # a  - [     5.257836425000000,    -5.258093330000000,     5.260107250000000 ] # b  - [     5.257836425000000,     5.258093330000000,    -5.260107250000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.217367360000000,  0.250000000000000,  0.467367360000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.998143280000000,  0.499058770000000,  0.498600690000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.750000000000000,  0.967172620000000,  0.217172620000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.250000000000000,  0.532827380000000,  0.282827380000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.533542340000000,  0.783542340000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.031924360000000,  0.281924360000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.501856720000000,  0.000457410000000,  0.500915490000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.500458080000000,  0.499542590000000,  0.001399310000000 ]    mass: 88.905850  - symbol: Y  # 9    coordinates: [  0.282632640000000,  0.750000000000000,  0.032632640000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.999541920000000,  0.000941230000000,  0.999084510000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.468075640000000,  0.218075640000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.966457660000000,  0.716457660000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 13    coordinates: [  0.250000000000000,  0.031831550000000,  0.781831550000000 ]    mass: 88.905850  - symbol: Y  # 14    coordinates: [  0.750000000000000,  0.468168450000000,  0.718168450000000 ]    mass: 88.905850  - symbol: Tm # 15    coordinates: [  0.716699660000000,  0.250000000000000,  0.966699660000000 ]    mass: 168.934210  - symbol: Tm # 16    coordinates: [  0.783300340000000,  0.750000000000000,  0.533300340000000 ]    mass: 168.934210  - symbol: O  # 17    coordinates: [  0.489757980000000,  0.727905730000000,  0.957894570000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.270011160000000,  0.531863410000000,  0.542105430000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.040295350000000,  0.769580050000000,  0.531150620000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.239553650000000,  0.270744610000000,  0.228126200000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.459704650000000,  0.990855270000000,  0.729284700000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.260446350000000,  0.488572550000000,  0.031190960000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.229988840000000,  0.772094270000000,  0.261852250000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.010242020000000,  0.968136590000000,  0.238147750000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.771486870000000,  0.045090810000000,  0.010955980000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.534134830000000,  0.760530890000000,  0.489044020000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.271785990000000,  0.260611810000000,  0.729856460000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.030755350000000,  0.541929530000000,  0.770143540000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.469244650000000,  0.239388190000000,  0.511174180000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.965865170000000,  0.454909190000000,  0.226396060000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.728513130000000,  0.739469110000000,  0.273603940000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.228214010000000,  0.958070470000000,  0.988825820000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.986278660000000,  0.028008240000000,  0.756780020000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.771228220000000,  0.229498640000000,  0.743219980000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.542618410000000,  0.011427450000000,  0.271873800000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.738429430000000,  0.509144730000000,  0.968849380000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.957381590000000,  0.229255390000000,  0.468809040000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.761570570000000,  0.730419950000000,  0.770715300000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.513721340000000,  0.270501360000000,  0.041729580000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.728771780000000,  0.471991760000000,  0.458270420000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.095091503444272,     0.095055096072423 ] # a*  - [     0.095096149743761,     0.000000000000000,     0.095055096072423 ] # b*  - [     0.095096149743761,     0.095091503444272,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.515672850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.516186660000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.520214500000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.750000000000000,  0.717367360000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.999758090000000,  0.498842600000000,  0.499300680000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.217172620000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.782827380000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.783542340000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.781924360000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.999758090000000,  0.501157400000000,  0.000699320000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.000241910000000,  0.001157400000000,  0.499300680000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.750000000000000,  0.282632640000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.000241910000000,  0.998842600000000,  0.000699320000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.000000000000000,  0.250000000000000,  0.218075640000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.216457660000000 ]    mass: 88.905850    reduced_to: 12  - symbol: Y  # 13    coordinates: [  0.781831550000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.218168450000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 15    coordinates: [  0.250000000000000,  0.217367360000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 16    coordinates: [  0.499758090000000,  0.998842600000000,  0.999300680000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 17    coordinates: [  0.717172620000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 18    coordinates: [  0.282827380000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.283542340000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 20    coordinates: [  0.000000000000000,  0.750000000000000,  0.281924360000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 21    coordinates: [  0.499758090000000,  0.001157400000000,  0.500699320000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 22    coordinates: [  0.500241910000000,  0.501157400000000,  0.999300680000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Y  # 23    coordinates: [  0.250000000000000,  0.782632640000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 24    coordinates: [  0.500241910000000,  0.498842600000000,  0.500699320000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 25    coordinates: [  0.500000000000000,  0.750000000000000,  0.718075640000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 26    coordinates: [  0.000000000000000,  0.250000000000000,  0.716457660000000 ]    mass: 88.905850    reduced_to: 12  - symbol: Y  # 27    coordinates: [  0.281831550000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 28    coordinates: [  0.718168450000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Tm # 29    coordinates: [  0.250000000000000,  0.716699660000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 29  - symbol: Tm # 30    coordinates: [  0.250000000000000,  0.283300340000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 30  - symbol: Tm # 31    coordinates: [  0.750000000000000,  0.216699660000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 29  - symbol: Tm # 32    coordinates: [  0.750000000000000,  0.783300340000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 30  - symbol: O  # 33    coordinates: [  0.098021160000000,  0.859873410000000,  0.629884570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.901978840000000,  0.640126590000000,  0.629884570000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.130217660000000,  0.400932960000000,  0.639362390000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.629658580000000,  0.598467620000000,  0.641086030000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.130217660000000,  0.599067040000000,  0.860637610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.629658580000000,  0.401532380000000,  0.858913970000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.901978840000000,  0.359873410000000,  0.870115430000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.098021160000000,  0.140126590000000,  0.870115430000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.142279960000000,  0.868676020000000,  0.902810850000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.857720040000000,  0.631323980000000,  0.902810850000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.359341140000000,  0.370515320000000,  0.901270670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.640658860000000,  0.129484680000000,  0.901270670000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.140658860000000,  0.370515320000000,  0.098729330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.357720040000000,  0.868676020000000,  0.097189150000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.642279960000000,  0.631323980000000,  0.097189150000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.859341140000000,  0.129484680000000,  0.098729330000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.899254800000000,  0.857525220000000,  0.128753440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.100745200000000,  0.642474780000000,  0.128753440000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.870341420000000,  0.401532380000000,  0.141086030000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.369782340000000,  0.599067040000000,  0.139362390000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.870341420000000,  0.598467620000000,  0.358913970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.369782340000000,  0.400932960000000,  0.360637610000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.899254800000000,  0.142474780000000,  0.371246560000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.100745200000000,  0.357525220000000,  0.371246560000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.598021160000000,  0.359873410000000,  0.129884570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.401978840000000,  0.140126590000000,  0.129884570000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.630217660000000,  0.900932960000000,  0.139362390000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.129658580000000,  0.098467620000000,  0.141086030000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.630217660000000,  0.099067040000000,  0.360637610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.129658580000000,  0.901532380000000,  0.358913970000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.401978840000000,  0.859873410000000,  0.370115430000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.598021160000000,  0.640126590000000,  0.370115430000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.642279960000000,  0.368676020000000,  0.402810850000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.357720040000000,  0.131323980000000,  0.402810850000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.859341140000000,  0.870515320000000,  0.401270670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.140658860000000,  0.629484680000000,  0.401270670000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.640658860000000,  0.870515320000000,  0.598729330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.857720040000000,  0.368676020000000,  0.597189150000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.142279960000000,  0.131323980000000,  0.597189150000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.359341140000000,  0.629484680000000,  0.598729330000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.399254800000000,  0.357525220000000,  0.628753440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.600745200000000,  0.142474780000000,  0.628753440000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.370341420000000,  0.901532380000000,  0.641086030000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.869782340000000,  0.099067040000000,  0.639362390000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.370341420000000,  0.098467620000000,  0.858913970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.869782340000000,  0.900932960000000,  0.860637610000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.399254800000000,  0.642474780000000,  0.871246560000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.600745200000000,  0.857525220000000,  0.871246560000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [    10.515672850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.516186660000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.520214500000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.750000000000000,  0.717367360000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.999758090000000,  0.498842600000000,  0.499300680000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.217172620000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.782827380000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.783542340000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.781924360000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.999758090000000,  0.501157400000000,  0.000699320000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.000241910000000,  0.001157400000000,  0.499300680000000 ]    mass: 88.905850    reduced_to: 8  - 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