# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9fdfca82-dd8e-4178-bc16-4ccd224ead0d/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 K2InP2S7 / C2/m (12) / materials id 862780](https://mdr.nims.go.jp/datasets/85a85568-eab9-4e3f-9f87-a8653fa20bc7)

## 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/m"  number: 12  Hall_symbol: "-C 2y"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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.151464460000000,    -5.280609905000000,     0.043303980000000 ] # a  - [     7.151464460000000,     5.280609905000000,     0.043303980000000 ] # b  - [    -2.822902850000000,     0.000000000000000,     8.160750320000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.609352120000000,  0.050201520000000,  0.837973140000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.949798480000000,  0.390647880000000,  0.162026860000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.390647880000000,  0.949798480000000,  0.162026860000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.050201520000000,  0.609352120000000,  0.837973140000000 ]    mass: 39.098300  - symbol: In # 5    coordinates: [  0.687758660000000,  0.312241340000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.312241340000000,  0.687758660000000,  0.500000000000000 ]    mass: 114.818000  - symbol: P  # 7    coordinates: [  0.939314490000000,  0.939314490000000,  0.560136670000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.060685510000000,  0.060685510000000,  0.439863330000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.388478530000000,  0.388478530000000,  0.184498510000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.611521470000000,  0.611521470000000,  0.815501490000000 ]    mass: 30.973762  - symbol: S  # 11    coordinates: [  0.696574540000000,  0.368506440000000,  0.808510660000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.631493560000000,  0.303425460000000,  0.191489340000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.303425460000000,  0.631493560000000,  0.191489340000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.368506440000000,  0.696574540000000,  0.808510660000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.995322990000000,  0.995322990000000,  0.801709610000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.004677010000000,  0.004677010000000,  0.198290390000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.699005100000000,  0.013316380000000,  0.465884180000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.986683620000000,  0.300994900000000,  0.534115820000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.300994900000000,  0.986683620000000,  0.534115820000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.013316380000000,  0.699005100000000,  0.465884180000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.265784470000000,  0.265784470000000,  0.990659170000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.734215530000000,  0.734215530000000,  0.009340830000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.361019430000000,  0.361019430000000,  0.410456150000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.638980570000000,  0.638980570000000,  0.589543850000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.069769611205227,    -0.094686032294597,     0.024134157594792 ] # a*  - [     0.069769611205227,     0.094686032294597,     0.024134157594792 ] # b*  - [    -0.000740447074048,    -0.000000000000000,     0.122281622487428 ] # c*unit_cell:  lattice:  - [    14.302928919999999,     0.000000000000000,     0.086607960000000 ] # a  - [     0.000000000000000,    10.561219810000001,     0.000000000000000 ] # b  - [    -2.822902850000000,     0.000000000000000,     8.160750320000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.329776820000000,  0.720424700000000,  0.837973140000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.670223180000000,  0.720424700000000,  0.162026860000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.670223180000000,  0.279575300000000,  0.162026860000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.329776820000000,  0.279575300000000,  0.837973140000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.829776820000000,  0.220424700000000,  0.837973140000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.170223180000000,  0.220424700000000,  0.162026860000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.170223180000000,  0.779575300000000,  0.162026860000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.829776820000000,  0.779575300000000,  0.837973140000000 ]    mass: 39.098300    reduced_to: 4  - symbol: In # 9    coordinates: [  0.500000000000000,  0.812241340000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.500000000000000,  0.187758660000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.000000000000000,  0.312241340000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 12    coordinates: [  0.000000000000000,  0.687758660000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: P  # 13    coordinates: [  0.939314490000000,  0.000000000000000,  0.560136670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.060685510000000,  0.000000000000000,  0.439863330000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.388478530000000,  0.000000000000000,  0.184498510000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.611521470000000,  0.000000000000000,  0.815501490000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.439314490000000,  0.500000000000000,  0.560136670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 18    coordinates: [  0.560685510000000,  0.500000000000000,  0.439863330000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 19    coordinates: [  0.888478530000000,  0.500000000000000,  0.184498510000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 20    coordinates: [  0.111521470000000,  0.500000000000000,  0.815501490000000 ]    mass: 30.973762    reduced_to: 16  - symbol: S  # 21    coordinates: [  0.532540490000000,  0.835965950000000,  0.808510660000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.467459510000000,  0.835965950000000,  0.191489340000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.467459510000000,  0.164034050000000,  0.191489340000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.532540490000000,  0.164034050000000,  0.808510660000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.995322990000000,  0.000000000000000,  0.801709610000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.004677010000000,  0.000000000000000,  0.198290390000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.356160740000000,  0.657155640000000,  0.465884180000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.643839260000000,  0.657155640000000,  0.534115820000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.643839260000000,  0.342844360000000,  0.534115820000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.356160740000000,  0.342844360000000,  0.465884180000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.265784470000000,  0.000000000000000,  0.990659170000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.734215530000000,  0.000000000000000,  0.009340830000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.361019430000000,  0.000000000000000,  0.410456150000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.638980570000000,  0.000000000000000,  0.589543850000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.032540490000000,  0.335965950000000,  0.808510660000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 36    coordinates: [  0.967459510000000,  0.335965950000000,  0.191489340000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 37    coordinates: [  0.967459510000000,  0.664034050000000,  0.191489340000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 38    coordinates: [  0.032540490000000,  0.664034050000000,  0.808510660000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 39    coordinates: [  0.495322990000000,  0.500000000000000,  0.801709610000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 40    coordinates: [  0.504677010000000,  0.500000000000000,  0.198290390000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 41    coordinates: [  0.856160740000000,  0.157155640000000,  0.465884180000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 42    coordinates: [  0.143839260000000,  0.157155640000000,  0.534115820000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 43    coordinates: [  0.143839260000000,  0.842844360000000,  0.534115820000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 44    coordinates: [  0.856160740000000,  0.842844360000000,  0.465884180000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 45    coordinates: [  0.765784470000000,  0.500000000000000,  0.990659170000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 46    coordinates: [  0.234215530000000,  0.500000000000000,  0.009340830000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 47    coordinates: [  0.861019430000000,  0.500000000000000,  0.410456150000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 48    coordinates: [  0.138980570000000,  0.500000000000000,  0.589543850000000 ]    mass: 32.065000    reduced_to: 34supercell:  lattice:  - [    14.302928919999999,     0.000000000000000,     0.086607960000000 ] # a  - [     0.000000000000000,    10.561219810000001,     0.000000000000000 ] # b  - [    -5.645805700000000,     0.000000000000000,    16.321500640000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.329776820000000,  0.720424700000000,  0.418986570000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.329776820000000,  0.720424700000000,  0.918986570000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.670223180000000,  0.720424700000000,  0.081013430000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.670223180000000,  0.720424700000000,  0.581013430000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.670223180000000,  0.279575300000000,  0.081013430000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.670223180000000,  0.279575300000000,  0.581013430000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.329776820000000,  0.279575300000000,  0.418986570000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.329776820000000,  0.279575300000000,  0.918986570000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.829776820000000,  0.220424700000000,  0.418986570000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.829776820000000,  0.220424700000000,  0.918986570000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.170223180000000,  0.220424700000000,  0.081013430000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.170223180000000,  0.220424700000000,  0.581013430000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 13    coordinates: [  0.170223180000000,  0.779575300000000,  0.081013430000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.170223180000000,  0.779575300000000,  0.581013430000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.829776820000000,  0.779575300000000,  0.418986570000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.829776820000000,  0.779575300000000,  0.918986570000000 ]    mass: 39.098300    reduced_to: 7  - symbol: In # 17    coordinates: [  0.500000000000000,  0.812241340000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 18    coordinates: [  0.500000000000000,  0.812241340000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 19    coordinates: [  0.500000000000000,  0.187758660000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.500000000000000,  0.187758660000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 21    coordinates: [  0.000000000000000,  0.312241340000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 22    coordinates: [  0.000000000000000,  0.312241340000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 23    coordinates: [  0.000000000000000,  0.687758660000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 24    coordinates: [  0.000000000000000,  0.687758660000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: P  # 25    coordinates: [  0.939314490000000,  0.000000000000000,  0.280068335000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.939314490000000,  0.000000000000000,  0.780068335000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.060685510000000,  0.000000000000000,  0.219931665000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.060685510000000,  0.000000000000000,  0.719931665000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.388478530000000,  0.000000000000000,  0.092249255000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.388478530000000,  0.000000000000000,  0.592249255000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.611521470000000,  0.000000000000000,  0.407750745000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.611521470000000,  0.000000000000000,  0.907750745000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 33    coordinates: [  0.439314490000000,  0.500000000000000,  0.280068335000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 34    coordinates: [  0.439314490000000,  0.500000000000000,  0.780068335000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 35    coordinates: [  0.560685510000000,  0.500000000000000,  0.219931665000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 36    coordinates: [  0.560685510000000,  0.500000000000000,  0.719931665000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 37    coordinates: [  0.888478530000000,  0.500000000000000,  0.092249255000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 38    coordinates: [  0.888478530000000,  0.500000000000000,  0.592249255000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 39    coordinates: [  0.111521470000000,  0.500000000000000,  0.407750745000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 40    coordinates: [  0.111521470000000,  0.500000000000000,  0.907750745000000 ]    mass: 30.973762    reduced_to: 31  - symbol: S  # 41    coordinates: [  0.532540490000000,  0.835965950000000,  0.404255330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.532540490000000,  0.835965950000000,  0.904255330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.467459510000000,  0.835965950000000,  0.095744670000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.467459510000000,  0.835965950000000,  0.595744670000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.467459510000000,  0.164034050000000,  0.095744670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.467459510000000,  0.164034050000000,  0.595744670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.532540490000000,  0.164034050000000,  0.404255330000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.532540490000000,  0.164034050000000,  0.904255330000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 49    coordinates: [  0.995322990000000,  0.000000000000000,  0.400854805000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.995322990000000,  0.000000000000000,  0.900854805000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.004677010000000,  0.000000000000000,  0.099145195000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.004677010000000,  0.000000000000000,  0.599145195000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 53    coordinates: [  0.356160740000000,  0.657155640000000,  0.232942090000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.356160740000000,  0.657155640000000,  0.732942090000000 ]    mass: 32.065000    reduced_to: 53  - 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