# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf479c89-6dab-4b79-82bd-6d9f413e395a/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 NaLa(PO3)4 / P2_1/c (14) / materials id 6741](https://mdr.nims.go.jp/datasets/345ea93e-3c0e-4171-a299-13e0cb2396b6)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.268170560000000,     0.000000000000000,     0.010330580000000 ] # a  - [     0.000000000000000,    13.213260970000000,     0.000000000000000 ] # b  - [    -7.202494540000000,     0.000000000000000,    10.064842290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.355915920000000,  0.609504200000000,  0.287815310000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.644084080000000,  0.109504200000000,  0.212184690000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.644084080000000,  0.390495800000000,  0.712184690000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.355915920000000,  0.890495800000000,  0.787815310000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.087584320000000,  0.645112640000000,  0.399478000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.912415680000000,  0.145112640000000,  0.100522000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.912415680000000,  0.354887360000000,  0.600522000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.087584320000000,  0.854887360000000,  0.899478000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.810170020000000,  0.606997060000000,  0.595835720000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.189829980000000,  0.106997060000000,  0.904164280000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.189829980000000,  0.393002940000000,  0.404164280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.810170020000000,  0.893002940000000,  0.095835720000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.905294340000000,  0.622293100000000,  0.831462070000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.094705660000000,  0.122293100000000,  0.668537930000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.094705660000000,  0.377706900000000,  0.168537930000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.905294340000000,  0.877706900000000,  0.331462070000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.478277450000000,  0.866262760000000,  0.160366380000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.199516390000000,  0.664427030000000,  0.792789030000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.521722550000000,  0.366262760000000,  0.339633620000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.478277450000000,  0.633737240000000,  0.660366380000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.651328470000000,  0.522003200000000,  0.866267920000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.348671530000000,  0.022003200000000,  0.633732080000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.348671530000000,  0.477996800000000,  0.133732080000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.651328470000000,  0.977996800000000,  0.366267920000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.074391740000000,  0.014252950000000,  0.287485470000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.925608260000000,  0.514252950000000,  0.212514530000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.925608260000000,  0.985747050000000,  0.712514530000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.074391740000000,  0.485747050000000,  0.787485470000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.341384850000000,  0.839279840000000,  0.582874490000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.658615150000000,  0.339279840000000,  0.917125510000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.658615150000000,  0.160720160000000,  0.417125510000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.341384850000000,  0.660720160000000,  0.082874490000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.787119370000000,  0.810312280000000,  0.654957400000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.212880630000000,  0.310312280000000,  0.845042600000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.212880630000000,  0.189687720000000,  0.345042600000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.787119370000000,  0.689687720000000,  0.154957400000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.685517540000000,  0.790585500000000,  0.397358040000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.314482460000000,  0.290585500000000,  0.102641960000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.314482460000000,  0.209414500000000,  0.602641960000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.685517540000000,  0.709414500000000,  0.897358040000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.696083990000000,  0.919809780000000,  0.788247900000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.303916010000000,  0.419809780000000,  0.711752100000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.303916010000000,  0.080190220000000,  0.211752100000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.696083990000000,  0.580190220000000,  0.288247900000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.199516390000000,  0.835572970000000,  0.292789030000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.800483610000000,  0.335572970000000,  0.207210970000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.800483610000000,  0.164427030000000,  0.707210970000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.521722550000000,  0.133737240000000,  0.839633620000000 ]    mass: 15.999400  - symbol: Na # 49    coordinates: [  0.065286770000000,  0.721369180000000,  0.565799170000000 ]    mass: 22.989769  - symbol: Na # 50    coordinates: [  0.934713230000000,  0.221369180000000,  0.934200830000000 ]    mass: 22.989769  - symbol: Na # 51    coordinates: [  0.934713230000000,  0.278630820000000,  0.434200830000000 ]    mass: 22.989769  - symbol: Na # 52    coordinates: [  0.065286770000000,  0.778630820000000,  0.065799170000000 ]    mass: 22.989769  - symbol: P  # 53    coordinates: [  0.425229850000000,  0.589646390000000,  0.196960610000000 ]    mass: 30.973762  - symbol: P  # 54    coordinates: [  0.574770150000000,  0.089646390000000,  0.303039390000000 ]    mass: 30.973762  - symbol: P  # 55    coordinates: [  0.574770150000000,  0.410353610000000,  0.803039390000000 ]    mass: 30.973762  - symbol: P  # 56    coordinates: [  0.425229850000000,  0.910353610000000,  0.696960610000000 ]    mass: 30.973762  - symbol: P  # 57    coordinates: [  0.661972090000000,  0.627740900000000,  0.805866230000000 ]    mass: 30.973762  - symbol: P  # 58    coordinates: [  0.338027910000000,  0.127740900000000,  0.694133770000000 ]    mass: 30.973762  - symbol: P  # 59    coordinates: [  0.338027910000000,  0.372259100000000,  0.194133770000000 ]    mass: 30.973762  - symbol: P  # 60    coordinates: [  0.661972090000000,  0.872259100000000,  0.305866230000000 ]    mass: 30.973762  - symbol: P  # 61    coordinates: [  0.883299120000000,  0.614916880000000,  0.265759840000000 ]    mass: 30.973762  - symbol: P  # 62    coordinates: [  0.116700880000000,  0.114916880000000,  0.234240160000000 ]    mass: 30.973762  - symbol: P  # 63    coordinates: [  0.116700880000000,  0.385083120000000,  0.734240160000000 ]    mass: 30.973762  - symbol: P  # 64    coordinates: [  0.883299120000000,  0.885083120000000,  0.765759840000000 ]    mass: 30.973762  - symbol: P  # 65    coordinates: [  0.993686190000000,  0.599905890000000,  0.741978640000000 ]    mass: 30.973762  - symbol: P  # 66    coordinates: [  0.006313810000000,  0.099905890000000,  0.758021360000000 ]    mass: 30.973762  - symbol: P  # 67    coordinates: [  0.006313810000000,  0.400094110000000,  0.258021360000000 ]    mass: 30.973762  - symbol: P  # 68    coordinates: [  0.993686190000000,  0.900094110000000,  0.241978640000000 ]    mass: 30.973762  - symbol: La # 69    coordinates: [  0.462802720000000,  0.782045560000000,  0.976710510000000 ]    mass: 138.905470  - symbol: La # 70    coordinates: [  0.537197280000000,  0.282045560000000,  0.523289490000000 ]    mass: 138.905470  - symbol: La # 71    coordinates: [  0.537197280000000,  0.217954440000000,  0.023289490000000 ]    mass: 138.905470  - symbol: La # 72    coordinates: [  0.462802720000000,  0.717954440000000,  0.476710510000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.137446403791905,     0.000000000000000,     0.098357921995202 ] # a*  - [     0.000000000000000,     0.075681544644463,     0.000000000000000 ] # b*  - [    -0.000141075342183,     0.000000000000000,     0.099254799711143 ] # c*unit_cell:  lattice:  - [     7.268170560000000,     0.000000000000000,     0.010330580000000 ] # a  - [     0.000000000000000,    13.213260970000000,     0.000000000000000 ] # b  - [    -7.202494540000000,     0.000000000000000,    10.064842290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.355915920000000,  0.609504200000000,  0.287815310000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.644084080000000,  0.109504200000000,  0.212184690000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.644084080000000,  0.390495800000000,  0.712184690000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.355915920000000,  0.890495800000000,  0.787815310000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.087584320000000,  0.645112640000000,  0.399478000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.912415680000000,  0.145112640000000,  0.100522000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.912415680000000,  0.354887360000000,  0.600522000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.087584320000000,  0.854887360000000,  0.899478000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.810170020000000,  0.606997060000000,  0.595835720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.189829980000000,  0.106997060000000,  0.904164280000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.189829980000000,  0.393002940000000,  0.404164280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.810170020000000,  0.893002940000000,  0.095835720000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.905294340000000,  0.622293100000000,  0.831462070000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.094705660000000,  0.122293100000000,  0.668537930000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.094705660000000,  0.377706900000000,  0.168537930000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.905294340000000,  0.877706900000000,  0.331462070000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.478277450000000,  0.866262760000000,  0.160366380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.199516390000000,  0.664427030000000,  0.792789030000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.521722550000000,  0.366262760000000,  0.339633620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.478277450000000,  0.633737240000000,  0.660366380000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.651328470000000,  0.522003200000000,  0.866267920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.348671530000000,  0.022003200000000,  0.633732080000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.348671530000000,  0.477996800000000,  0.133732080000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.651328470000000,  0.977996800000000,  0.366267920000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.074391740000000,  0.014252950000000,  0.287485470000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.925608260000000,  0.514252950000000,  0.212514530000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.925608260000000,  0.985747050000000,  0.712514530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.074391740000000,  0.485747050000000,  0.787485470000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.341384850000000,  0.839279840000000,  0.582874490000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.658615150000000,  0.339279840000000,  0.917125510000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.658615150000000,  0.160720160000000,  0.417125510000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.341384850000000,  0.660720160000000,  0.082874490000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.787119370000000,  0.810312280000000,  0.654957400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.212880630000000,  0.310312280000000,  0.845042600000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.212880630000000,  0.189687720000000,  0.345042600000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.787119370000000,  0.689687720000000,  0.154957400000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.685517540000000,  0.790585500000000,  0.397358040000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.314482460000000,  0.290585500000000,  0.102641960000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.314482460000000,  0.209414500000000,  0.602641960000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.685517540000000,  0.709414500000000,  0.897358040000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.696083990000000,  0.919809780000000,  0.788247900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.303916010000000,  0.419809780000000,  0.711752100000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.303916010000000,  0.080190220000000,  0.211752100000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.696083990000000,  0.580190220000000,  0.288247900000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.199516390000000,  0.835572970000000,  0.292789030000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.800483610000000,  0.335572970000000,  0.207210970000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.800483610000000,  0.164427030000000,  0.707210970000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.521722550000000,  0.133737240000000,  0.839633620000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Na # 49    coordinates: [  0.065286770000000,  0.721369180000000,  0.565799170000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.934713230000000,  0.221369180000000,  0.934200830000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.934713230000000,  0.278630820000000,  0.434200830000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.065286770000000,  0.778630820000000,  0.065799170000000 ]    mass: 22.989769    reduced_to: 52  - symbol: P  # 53    coordinates: [  0.425229850000000,  0.589646390000000,  0.196960610000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.574770150000000,  0.089646390000000,  0.303039390000000 ]    mass: 30.973762    reduced_to: 54  - symbol: P  # 55    coordinates: [  0.574770150000000,  0.410353610000000,  0.803039390000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 56    coordinates: [  0.425229850000000,  0.910353610000000,  0.696960610000000 ]    mass: 30.973762    reduced_to: 56  - symbol: P  # 57    coordinates: [  0.661972090000000,  0.627740900000000,  0.805866230000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.338027910000000,  0.127740900000000,  0.694133770000000 ]    mass: 30.973762    reduced_to: 58  - symbol: P  # 59    coordinates: [  0.338027910000000,  0.372259100000000,  0.194133770000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 60    coordinates: [  0.661972090000000,  0.872259100000000,  0.305866230000000 ]    mass: 30.973762    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.883299120000000,  0.614916880000000,  0.265759840000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.116700880000000,  0.114916880000000,  0.234240160000000 ]    mass: 30.973762    reduced_to: 62  - symbol: P  # 63    coordinates: [  0.116700880000000,  0.385083120000000,  0.734240160000000 ]    mass: 30.973762    reduced_to: 63  - 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symbol: La # 72    coordinates: [  0.462802720000000,  0.717954440000000,  0.476710510000000 ]    mass: 138.905470    reduced_to: 72supercell:  lattice:  - [    14.536341119999999,     0.000000000000000,     0.020661160000000 ] # a  - [     0.000000000000000,    13.213260970000000,     0.000000000000000 ] # b  - [    -7.202494540000000,     0.000000000000000,    10.064842290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.177957960000000,  0.609504200000000,  0.287815310000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.677957960000000,  0.609504200000000,  0.287815310000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.322042040000000,  0.109504200000000,  0.212184690000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.822042040000000,  0.109504200000000,  0.212184690000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.322042040000000,  0.390495800000000,  0.712184690000000 ]    mass: 15.999400    reduced_to: 5  - 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