# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfd25426-4b5f-4bb9-91d7-813352ca34d7/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 CF4 / C2/c (15) / materials id 1167](https://mdr.nims.go.jp/datasets/9b3e1e0c-3919-4bfb-9000-80b45e02edc2)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.342693905000000,    -2.209256470000000,    -0.024053195000000 ] # a  - [     4.342693905000000,     2.209256470000000,    -0.024053195000000 ] # b  - [    -4.350348460000000,     0.000000000000000,     7.482442910000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.429406240000000,  0.570593760000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.570593760000000,  0.429406240000000,  0.250000000000000 ]    mass: 12.010700  - symbol: F  # 3    coordinates: [  0.461590020000000,  0.253747460000000,  0.704938570000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.746252540000000,  0.538409980000000,  0.795061430000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.538409980000000,  0.746252540000000,  0.295061430000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.253747460000000,  0.461590020000000,  0.204938570000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.777235800000000,  0.286354700000000,  0.389231430000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.713645300000000,  0.222764200000000,  0.110768570000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.222764200000000,  0.713645300000000,  0.610768570000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.286354700000000,  0.777235800000000,  0.889231430000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.115507874808462,    -0.226320486910241,     0.067157145244542 ] # a*  - [     0.115507874808462,     0.226320486910241,     0.067157145244542 ] # b*  - [     0.000742627366549,    -0.000000000000000,     0.134077960886229 ] # c*unit_cell:  lattice:  - [     8.685387810000000,     0.000000000000000,    -0.048106390000000 ] # a  - [     0.000000000000000,     4.418512940000000,     0.000000000000000 ] # b  - [    -4.350348460000000,     0.000000000000000,     7.482442910000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.570593760000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.500000000000000,  0.929406240000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.500000000000000,  0.070593760000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.000000000000000,  0.429406240000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: F  # 5    coordinates: [  0.857668740000000,  0.396078720000000,  0.704938570000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.142331260000000,  0.396078720000000,  0.795061430000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.642331260000000,  0.103921280000000,  0.295061430000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.357668740000000,  0.103921280000000,  0.204938570000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.531795250000000,  0.754559450000000,  0.389231430000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.468204750000000,  0.754559450000000,  0.110768570000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.968204750000000,  0.745440550000000,  0.610768570000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.031795250000000,  0.745440550000000,  0.889231430000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.357668740000000,  0.896078720000000,  0.704938570000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 14    coordinates: [  0.642331260000000,  0.896078720000000,  0.795061430000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 15    coordinates: [  0.142331260000000,  0.603921280000000,  0.295061430000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 16    coordinates: [  0.857668740000000,  0.603921280000000,  0.204938570000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.031795250000000,  0.254559450000000,  0.389231430000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 18    coordinates: [  0.968204750000000,  0.254559450000000,  0.110768570000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 19    coordinates: [  0.468204750000000,  0.245440550000000,  0.610768570000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 20    coordinates: [  0.531795250000000,  0.245440550000000,  0.889231430000000 ]    mass: 18.998403    reduced_to: 12supercell:  lattice:  - [     8.685387810000000,     0.000000000000000,    -0.048106390000000 ] # a  - [     0.000000000000000,     8.837025880000001,     0.000000000000000 ] # b  - [    -8.700696920000000,     0.000000000000000,    14.964885819999999 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.285296880000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.000000000000000,  0.785296880000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.000000000000000,  0.285296880000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.000000000000000,  0.785296880000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 5    coordinates: [  0.500000000000000,  0.464703120000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.500000000000000,  0.964703120000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 7    coordinates: [  0.500000000000000,  0.464703120000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 8    coordinates: [  0.500000000000000,  0.964703120000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 9    coordinates: [  0.500000000000000,  0.035296880000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.500000000000000,  0.535296880000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 11    coordinates: [  0.500000000000000,  0.035296880000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 12    coordinates: [  0.500000000000000,  0.535296880000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 13    coordinates: [  0.000000000000000,  0.214703120000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 14    coordinates: [  0.000000000000000,  0.714703120000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 15    coordinates: [  0.000000000000000,  0.214703120000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 16    coordinates: [  0.000000000000000,  0.714703120000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: F  # 17    coordinates: [  0.857668740000000,  0.198039360000000,  0.352469285000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.857668740000000,  0.698039360000000,  0.352469285000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.857668740000000,  0.198039360000000,  0.852469285000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.857668740000000,  0.698039360000000,  0.852469285000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.142331260000000,  0.198039360000000,  0.397530715000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.142331260000000,  0.698039360000000,  0.397530715000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.142331260000000,  0.198039360000000,  0.897530715000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.142331260000000,  0.698039360000000,  0.897530715000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.642331260000000,  0.051960640000000,  0.147530715000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.642331260000000,  0.551960640000000,  0.147530715000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.642331260000000,  0.051960640000000,  0.647530715000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.642331260000000,  0.551960640000000,  0.647530715000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.357668740000000,  0.051960640000000,  0.102469285000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.357668740000000,  0.551960640000000,  0.102469285000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.357668740000000,  0.051960640000000,  0.602469285000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.357668740000000,  0.551960640000000,  0.602469285000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.531795250000000,  0.377279725000000,  0.194615715000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.531795250000000,  0.877279725000000,  0.194615715000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.531795250000000,  0.377279725000000,  0.694615715000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.531795250000000,  0.877279725000000,  0.694615715000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.468204750000000,  0.377279725000000,  0.055384285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.468204750000000,  0.877279725000000,  0.055384285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.468204750000000,  0.377279725000000,  0.555384285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.468204750000000,  0.877279725000000,  0.555384285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.968204750000000,  0.372720275000000,  0.305384285000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.968204750000000,  0.872720275000000,  0.305384285000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.968204750000000,  0.372720275000000,  0.805384285000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.968204750000000,  0.872720275000000,  0.805384285000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.031795250000000,  0.372720275000000,  0.444615715000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.031795250000000,  0.872720275000000,  0.444615715000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.031795250000000,  0.372720275000000,  0.944615715000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 48    coordinates: [  0.031795250000000,  0.872720275000000,  0.944615715000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 49    coordinates: [  0.357668740000000,  0.448039360000000,  0.352469285000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 50    coordinates: [  0.357668740000000,  0.948039360000000,  0.352469285000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 51    coordinates: [  0.357668740000000,  0.448039360000000,  0.852469285000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 52    coordinates: [  0.357668740000000,  0.948039360000000,  0.852469285000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 53    coordinates: [  0.642331260000000,  0.448039360000000,  0.397530715000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 54    coordinates: [  0.642331260000000,  0.948039360000000,  0.397530715000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 55    coordinates: [  0.642331260000000,  0.448039360000000,  0.897530715000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 56    coordinates: [  0.642331260000000,  0.948039360000000,  0.897530715000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 57    coordinates: [  0.142331260000000,  0.301960640000000,  0.147530715000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 58    coordinates: [  0.142331260000000,  0.801960640000000,  0.147530715000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 59    coordinates: [  0.142331260000000,  0.301960640000000,  0.647530715000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 60    coordinates: [  0.142331260000000,  0.801960640000000,  0.647530715000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 61    coordinates: [  0.857668740000000,  0.301960640000000,  0.102469285000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 62    coordinates: [  0.857668740000000,  0.801960640000000,  0.102469285000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 63    coordinates: [  0.857668740000000,  0.301960640000000,  0.602469285000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 64    coordinates: [  0.857668740000000,  0.801960640000000,  0.602469285000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 65    coordinates: [  0.031795250000000,  0.127279725000000,  0.194615715000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 66    coordinates: [  0.031795250000000,  0.627279725000000,  0.194615715000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 67    coordinates: [  0.031795250000000,  0.127279725000000,  0.694615715000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 68    coordinates: [  0.031795250000000,  0.627279725000000,  0.694615715000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 69    coordinates: [  0.968204750000000,  0.127279725000000,  0.055384285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 70    coordinates: [  0.968204750000000,  0.627279725000000,  0.055384285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 71    coordinates: [  0.968204750000000,  0.127279725000000,  0.555384285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 72    coordinates: [  0.968204750000000,  0.627279725000000,  0.555384285000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 73    coordinates: [  0.468204750000000,  0.122720275000000,  0.305384285000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 74    coordinates: [  0.468204750000000,  0.622720275000000,  0.305384285000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 75    coordinates: [  0.468204750000000,  0.122720275000000,  0.805384285000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 76    coordinates: [  0.468204750000000,  0.622720275000000,  0.805384285000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 77    coordinates: [  0.531795250000000,  0.122720275000000,  0.444615715000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 78    coordinates: [  0.531795250000000,  0.622720275000000,  0.444615715000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 79    coordinates: [  0.531795250000000,  0.122720275000000,  0.944615715000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 80    coordinates: [  0.531795250000000,  0.622720275000000,  0.944615715000000 ]    mass: 18.998403    reduced_to: 45displacements:- atom:    1  displacement:    [   0.0099998466135070,  0.0000000000000000, -0.0000553868787040 ]  forces:  - [  -0.5154912900000000,  0.0077270400000000,  0.0022836200000000 ]  - [  -0.0064042000000000, -0.0004491300000000, -0.0000706100000000 ]  - [   0.0007932200000000, -0.0004218400000000, -0.0001890400000000 ]  - [   0.0005580900000000, -0.0004253100000000,  0.0000468200000000 ]  - [  -0.0023386600000000, -0.0034347100000000,  0.0041507800000000 ]  - [   0.0019000600000000,  0.0022500100000000,  0.0031182100000000 ]  - [  -0.0023756400000000,  0.0043208100000000,  0.0041852900000000 ]  - [   0.0018794000000000, -0.0014012700000000,  0.0031336900000000 ]  - [   0.0146951900000000, -0.0004514100000000, -0.0032360400000000 ]  - [   0.0147384500000000, -0.0003884500000000,  0.0032067500000000 ]  - [  -0.0006882600000000, -0.0004289300000000,  0.0000417300000000 ]  - [  -0.0006882900000000, -0.0004216900000000, -0.0000633600000000 ]  - [   0.0018649600000000,  0.0021115000000000, -0.0060723300000000 ]  - [   0.0004229800000000,  0.0015822200000000, -0.0017844000000000 ]  - [   0.0018943300000000, -0.0012470000000000, -0.0060480300000000 ]  - [   0.0004397100000000, -0.0007458400000000, -0.0017866800000000 ]  - [   0.1717433700000000,  0.0751112200000000,  0.0317617200000000 ]  - [   0.0017325700000000,  0.0006383700000000, -0.0000132900000000 ]  - [  -0.0004447300000000, -0.0004008400000000, -0.0002200800000000 ]  - [  -0.0003830600000000, -0.0003739000000000, -0.0002439700000000 ]  - [   0.1818966700000000, -0.0838507400000000,  0.0356006800000000 ]  - [   0.0021253600000000, -0.0012028400000000,  0.0003857400000000 ]  - [  -0.0000512000000000, -0.0001771100000000,  0.0001797100000000 ]  - [   0.0000094200000000, -0.0002031700000000,  0.0001553700000000 ]  - [  -0.0007390700000000, -0.0007034000000000, -0.0008666500000000 ]  - [   0.0014441200000000,  0.0011551800000000,  0.0001309700000000 ]  - 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