# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/390bc5db-9921-4fd8-a41f-228a9618e45b/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 InPS4 / I-4 (82) / materials id 20790](https://mdr.nims.go.jp/datasets/fb0f0482-42be-49c4-b3a4-c4714bffb646)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.814873785000000,     2.814873765000000,     4.478184465000000 ] # a  - [     2.814873785000000,    -2.814873765000000,     4.478184465000000 ] # b  - [     2.814873765000000,     2.814873785000000,    -4.478184465000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: S  # 2    coordinates: [  0.628021500000000,  0.177966630000000,  0.065113510000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.112853120000000,  0.562907990000000,  0.934886490000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.437092010000000,  0.371978500000000,  0.549945130000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.822033370000000,  0.887146880000000,  0.450054870000000 ]    mass: 32.065000  - symbol: In # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [    -0.000000000631033,     0.177627858286470,     0.111652390362173 ] # a*  - [     0.177627858286470,     0.000000000631033,     0.111652390362173 ] # b*  - [     0.177627857655437,     0.177627858917503,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.629747550000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,     5.629747550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.956368930000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.807529320000000,  0.257584190000000,  0.370437310000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.192470680000000,  0.742415810000000,  0.370437310000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.242415810000000,  0.307529320000000,  0.129562690000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.757584190000000,  0.692470680000000,  0.129562690000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.307529320000000,  0.757584190000000,  0.870437310000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 8    coordinates: [  0.692470680000000,  0.242415810000000,  0.870437310000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.742415810000000,  0.807529320000000,  0.629562690000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 10    coordinates: [  0.257584190000000,  0.192470680000000,  0.629562690000000 ]    mass: 32.065000    reduced_to: 6  - symbol: In # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 11supercell:  lattice:  - [    11.259495100000001,     0.000000040000000,     0.000000000000000 ] # a  - [    -0.000000040000000,    11.259495100000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.912737860000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: S  # 17    coordinates: [  0.403764660000000,  0.128792095000000,  0.185218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.903764660000000,  0.128792095000000,  0.185218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.403764660000000,  0.628792095000000,  0.185218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.903764660000000,  0.628792095000000,  0.185218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.403764660000000,  0.128792095000000,  0.685218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.903764660000000,  0.128792095000000,  0.685218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.403764660000000,  0.628792095000000,  0.685218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.903764660000000,  0.628792095000000,  0.685218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.096235340000000,  0.371207905000000,  0.185218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.596235340000000,  0.371207905000000,  0.185218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.096235340000000,  0.871207905000000,  0.185218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.596235340000000,  0.871207905000000,  0.185218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.096235340000000,  0.371207905000000,  0.685218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.596235340000000,  0.371207905000000,  0.685218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.096235340000000,  0.871207905000000,  0.685218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.596235340000000,  0.871207905000000,  0.685218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.121207905000000,  0.153764660000000,  0.064781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.621207905000000,  0.153764660000000,  0.064781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.121207905000000,  0.653764660000000,  0.064781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.621207905000000,  0.653764660000000,  0.064781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.121207905000000,  0.153764660000000,  0.564781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.621207905000000,  0.153764660000000,  0.564781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 39    coordinates: [  0.121207905000000,  0.653764660000000,  0.564781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 40    coordinates: [  0.621207905000000,  0.653764660000000,  0.564781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 41    coordinates: [  0.378792095000000,  0.346235340000000,  0.064781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.878792095000000,  0.346235340000000,  0.064781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.378792095000000,  0.846235340000000,  0.064781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.878792095000000,  0.846235340000000,  0.064781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.378792095000000,  0.346235340000000,  0.564781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 46    coordinates: [  0.878792095000000,  0.346235340000000,  0.564781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 47    coordinates: [  0.378792095000000,  0.846235340000000,  0.564781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 48    coordinates: [  0.878792095000000,  0.846235340000000,  0.564781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 49    coordinates: [  0.153764660000000,  0.378792095000000,  0.435218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.653764660000000,  0.378792095000000,  0.435218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 51    coordinates: [  0.153764660000000,  0.878792095000000,  0.435218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 52    coordinates: [  0.653764660000000,  0.878792095000000,  0.435218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 53    coordinates: [  0.153764660000000,  0.378792095000000,  0.935218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 54    coordinates: [  0.653764660000000,  0.378792095000000,  0.935218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 55    coordinates: [  0.153764660000000,  0.878792095000000,  0.935218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 56    coordinates: [  0.653764660000000,  0.878792095000000,  0.935218655000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 57    coordinates: [  0.346235340000000,  0.121207905000000,  0.435218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.846235340000000,  0.121207905000000,  0.435218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 59    coordinates: [  0.346235340000000,  0.621207905000000,  0.435218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 60    coordinates: [  0.846235340000000,  0.621207905000000,  0.435218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 61    coordinates: [  0.346235340000000,  0.121207905000000,  0.935218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 62    coordinates: [  0.846235340000000,  0.121207905000000,  0.935218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 63    coordinates: [  0.346235340000000,  0.621207905000000,  0.935218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 64    coordinates: [  0.846235340000000,  0.621207905000000,  0.935218655000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 65    coordinates: [  0.371207905000000,  0.403764660000000,  0.314781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.871207905000000,  0.403764660000000,  0.314781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 67    coordinates: [  0.371207905000000,  0.903764660000000,  0.314781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 68    coordinates: [  0.871207905000000,  0.903764660000000,  0.314781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 69    coordinates: [  0.371207905000000,  0.403764660000000,  0.814781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 70    coordinates: [  0.871207905000000,  0.403764660000000,  0.814781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 71    coordinates: [  0.371207905000000,  0.903764660000000,  0.814781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 72    coordinates: [  0.871207905000000,  0.903764660000000,  0.814781345000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 73    coordinates: [  0.128792095000000,  0.096235340000000,  0.314781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.628792095000000,  0.096235340000000,  0.314781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 75    coordinates: [  0.128792095000000,  0.596235340000000,  0.314781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 76    coordinates: [  0.628792095000000,  0.596235340000000,  0.314781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 77    coordinates: [  0.128792095000000,  0.096235340000000,  0.814781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 78    coordinates: [  0.628792095000000,  0.096235340000000,  0.814781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 79    coordinates: [  0.128792095000000,  0.596235340000000,  0.814781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 80    coordinates: [  0.628792095000000,  0.596235340000000,  0.814781345000000 ]    mass: 32.065000    reduced_to: 41  - symbol: In # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 81born_effective_charge:- # 1 (P)  - [  2.715363220000000,  1.210803140000000, -0.000000000000000 ]  - [ -1.210803150000000,  2.715363220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.100208110000000 ]- # 2 (S)  - [ -1.722263370000000, -0.259212580000000,  0.601994620000000 ]  - [ -0.018099630000000, -1.090932260000000,  0.116864090000000 ]  - [  0.695439740000000,  0.156087580000000, -1.563165290000000 ]- # 3 (S)  - [ -1.722263370000000, -0.259212580000000, -0.601994620000000 ]  - [ -0.018099630000000, -1.090932260000000, -0.116864090000000 ]  - [ -0.695439740000000, -0.156087580000000, -1.563165290000000 ]- # 4 (S)  - [ -1.090932260000000,  0.018099630000000,  0.116864090000000 ]  - [  0.259212580000000, -1.722263370000000, -0.601994620000000 ]  - [  0.156087580000000, -0.695439740000000, -1.563165290000000 ]- # 5 (S)  - [ -1.090932260000000,  0.018099630000000, -0.116864090000000 ]  - [  0.259212580000000, -1.722263370000000,  0.601994620000000 ]  - [ -0.156087580000000,  0.695439740000000, -1.563165290000000 ]- # 6 (In)  - [  2.911028060000000, -0.728577240000000,  0.000000000000000 ]  - [  0.728577240000000,  2.911028060000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.152453060000000 ]dielectric_constant:  - [  5.906768270000000,  0.000000010000000,  0.000000000000000 ]  - [ -0.000000010000000,  5.906768270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.337562540000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000355256,  0.0000000000000000 ]  forces:  - [  -0.2336400500000000,  0.0000108900000000,  0.0006541900000000 ]  - [   0.0038501500000000,  0.0022539600000000,  0.0000071100000000 ]  - [   0.0012357900000000, -0.0022538100000000,  0.0000031300000000 ]  - [   0.0008481700000000,  0.0000001500000000,  0.0000034100000000 ]  - [  -0.0002530700000000,  0.0000000900000000, -0.0000030100000000 ]  - [   0.0006727700000000,  0.0002438400000000, -0.0000034300000000 ]  - [  -0.0006619700000000, -0.0002435800000000, -0.0000030900000000 ]  - [  -0.0000761000000000,  0.0000001600000000, -0.0000032700000000 ]  - 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