# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1d2da2a-d41c-4199-96eb-2ec52e154291/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 NaNb3O8 / Ibam (72) / materials id 14531](https://mdr.nims.go.jp/datasets/63e72ab7-295a-42cf-bdd7-091d22c0081c)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 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,   2 ]primitive_cell:  lattice:  - [    -3.674072015000000,     5.212158845000000,     3.535297280000000 ] # a  - [     3.674072015000000,    -5.212158845000000,     3.535297280000000 ] # b  - [     3.674072015000000,     5.212158845000000,    -3.535297280000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.937650330000000,  0.493436150000000,  0.837368080000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.656068070000000,  0.100282250000000,  0.162631920000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.562349670000000,  0.399717750000000,  0.555785820000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.843931930000000,  0.006563850000000,  0.444214180000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.062349670000000,  0.506563850000000,  0.162631920000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.343931930000000,  0.899717750000000,  0.837368080000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.437650330000000,  0.600282250000000,  0.444214180000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.156068070000000,  0.993436150000000,  0.555785820000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.669179150000000,  0.487302050000000,  0.156481200000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.330820850000000,  0.512697950000000,  0.843518800000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.830820850000000,  0.987302050000000,  0.818122900000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.169179150000000,  0.012697950000000,  0.181877100000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.927438710000000,  0.610639160000000,  0.538077870000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.072561290000000,  0.389360840000000,  0.461922130000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.572561290000000,  0.110639160000000,  0.683200450000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.427438710000000,  0.889360840000000,  0.316799550000000 ]    mass: 15.999400  - symbol: Na # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Nb # 19    coordinates: [  0.264888590000000,  0.750950820000000,  0.015839410000000 ]    mass: 92.906380  - symbol: Nb # 20    coordinates: [  0.735111410000000,  0.249049180000000,  0.984160590000000 ]    mass: 92.906380  - symbol: Nb # 21    coordinates: [  0.235111410000000,  0.250950820000000,  0.486062230000000 ]    mass: 92.906380  - symbol: Nb # 22    coordinates: [  0.764888590000000,  0.749049180000000,  0.513937770000000 ]    mass: 92.906380  - symbol: Nb # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.095929539921763,     0.141430821908137 ] # a*  - [     0.136088785946130,     0.000000000000000,     0.141430821908137 ] # b*  - [     0.136088785946130,     0.095929539921763,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.348144030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.424317690000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.070594560000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.696576950000000,  0.140791130000000,  0.796859200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.303423050000000,  0.859208870000000,  0.796859200000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.696576950000000,  0.859208870000000,  0.703140800000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.303423050000000,  0.140791130000000,  0.703140800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.303423050000000,  0.859208870000000,  0.203140800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.696576950000000,  0.140791130000000,  0.203140800000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.303423050000000,  0.140791130000000,  0.296859200000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.696576950000000,  0.859208870000000,  0.296859200000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.487302050000000,  0.669179150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.512697950000000,  0.330820850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.487302050000000,  0.330820850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.512697950000000,  0.669179150000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.610639160000000,  0.927438710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.389360840000000,  0.072561290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.610639160000000,  0.072561290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.389360840000000,  0.927438710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.196576950000000,  0.640791130000000,  0.296859200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.803423050000000,  0.359208870000000,  0.296859200000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.196576950000000,  0.359208870000000,  0.203140800000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.803423050000000,  0.640791130000000,  0.203140800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.803423050000000,  0.359208870000000,  0.703140800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.196576950000000,  0.640791130000000,  0.703140800000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.803423050000000,  0.640791130000000,  0.796859200000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.196576950000000,  0.359208870000000,  0.796859200000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.987302050000000,  0.169179150000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.012697950000000,  0.830820850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 27    coordinates: [  0.987302050000000,  0.830820850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.012697950000000,  0.169179150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 29    coordinates: [  0.110639160000000,  0.427438710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.889360840000000,  0.572561290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 31    coordinates: [  0.110639160000000,  0.572561290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.889360840000000,  0.427438710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Na # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Nb # 37    coordinates: [  0.250950820000000,  0.764888590000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 38    coordinates: [  0.749049180000000,  0.235111410000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 38  - symbol: Nb # 39    coordinates: [  0.250950820000000,  0.235111410000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 39  - symbol: Nb # 40    coordinates: [  0.749049180000000,  0.764888590000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 40  - symbol: Nb # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 42  - symbol: Nb # 43    coordinates: [  0.750950820000000,  0.264888590000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 44    coordinates: [  0.249049180000000,  0.735111410000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 38  - symbol: Nb # 45    coordinates: [  0.750950820000000,  0.735111410000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 39  - symbol: Nb # 46    coordinates: [  0.249049180000000,  0.264888590000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 40  - symbol: Nb # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 42supercell:  lattice:  - [     7.348144030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.424317690000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.141189120000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.696576950000000,  0.140791130000000,  0.398429600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.696576950000000,  0.140791130000000,  0.898429600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.303423050000000,  0.859208870000000,  0.398429600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.303423050000000,  0.859208870000000,  0.898429600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.696576950000000,  0.859208870000000,  0.351570400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.696576950000000,  0.859208870000000,  0.851570400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.303423050000000,  0.140791130000000,  0.351570400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.303423050000000,  0.140791130000000,  0.851570400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.303423050000000,  0.859208870000000,  0.101570400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.303423050000000,  0.859208870000000,  0.601570400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.696576950000000,  0.140791130000000,  0.101570400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.696576950000000,  0.140791130000000,  0.601570400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.303423050000000,  0.140791130000000,  0.148429600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.303423050000000,  0.140791130000000,  0.648429600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.696576950000000,  0.859208870000000,  0.148429600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.696576950000000,  0.859208870000000,  0.648429600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.487302050000000,  0.669179150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.487302050000000,  0.669179150000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.512697950000000,  0.330820850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.512697950000000,  0.330820850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.487302050000000,  0.330820850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.487302050000000,  0.330820850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.512697950000000,  0.669179150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.512697950000000,  0.669179150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.610639160000000,  0.927438710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.610639160000000,  0.927438710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.389360840000000,  0.072561290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.389360840000000,  0.072561290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.610639160000000,  0.072561290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.610639160000000,  0.072561290000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.389360840000000,  0.927438710000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.389360840000000,  0.927438710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.196576950000000,  0.640791130000000,  0.148429600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.196576950000000,  0.640791130000000,  0.648429600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.803423050000000,  0.359208870000000,  0.148429600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.803423050000000,  0.359208870000000,  0.648429600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.196576950000000,  0.359208870000000,  0.101570400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.196576950000000,  0.359208870000000,  0.601570400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.803423050000000,  0.640791130000000,  0.101570400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.803423050000000,  0.640791130000000,  0.601570400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.803423050000000,  0.359208870000000,  0.351570400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.803423050000000,  0.359208870000000,  0.851570400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.196576950000000,  0.640791130000000,  0.351570400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.196576950000000,  0.640791130000000,  0.851570400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.803423050000000,  0.640791130000000,  0.398429600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.803423050000000,  0.640791130000000,  0.898429600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.196576950000000,  0.359208870000000,  0.398429600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.196576950000000,  0.359208870000000,  0.898429600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.987302050000000,  0.169179150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.987302050000000,  0.169179150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.012697950000000,  0.830820850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.012697950000000,  0.830820850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 53    coordinates: [  0.987302050000000,  0.830820850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.987302050000000,  0.830820850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - 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