# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19613a80-d819-4b57-8434-29828f92e20d/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 Be(GaO2)2 / P3_2 (145) / materials id 757917](https://mdr.nims.go.jp/datasets/7b986eeb-ecb5-4ba5-97ce-645984eb34ec)

## 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: "P3_2"  number: 145  Hall_symbol: "P 32"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.763849640000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -3.881924840000000,     6.723691010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.939656210000001 ] # c  points:  - symbol: Be # 1    coordinates: [  0.501582430000000,  0.442621980000000,  0.421514500000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.941039560000000,  0.498417570000000,  0.754847840000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.557378020000000,  0.058960440000000,  0.088181170000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.105399130000000,  0.271102620000000,  0.913224240000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.728897380000000,  0.834296510000000,  0.579890900000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.165703490000000,  0.894600870000000,  0.246557570000000 ]    mass: 9.012182  - symbol: Ga # 7    coordinates: [  0.495647350000000,  0.407575550000000,  0.085992710000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.509271870000000,  0.437863360000000,  0.739992180000000 ]    mass: 69.723000  - symbol: Ga # 9    coordinates: [  0.911928210000000,  0.504352650000000,  0.419326050000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.928591490000000,  0.490728130000000,  0.073325520000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.562136640000000,  0.071408510000000,  0.406658850000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.592424450000000,  0.088071790000000,  0.752659380000000 ]    mass: 69.723000  - symbol: Ga # 13    coordinates: [  0.100875000000000,  0.253821910000000,  0.247141450000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.082275090000000,  0.256942270000000,  0.593701490000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.746178090000000,  0.847053100000000,  0.913808110000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.743057730000000,  0.825332820000000,  0.260368160000000 ]    mass: 69.723000  - symbol: Ga # 17    coordinates: [  0.152946900000000,  0.899125000000000,  0.580474780000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.174667180000000,  0.917724910000000,  0.927034820000000 ]    mass: 69.723000  - symbol: O  # 19    coordinates: [  0.355542700000000,  0.359205580000000,  0.569721650000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.351538590000000,  0.358192730000000,  0.911440180000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.373687780000000,  0.386372960000000,  0.265615660000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.003662870000000,  0.644457300000000,  0.903054980000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.012685180000000,  0.626312220000000,  0.598948990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.006654140000000,  0.648461410000000,  0.244773520000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.696032530000000,  0.357513640000000,  0.751595150000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.661481120000000,  0.303967470000000,  0.084928480000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.642486360000000,  0.338518880000000,  0.418261820000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.053058570000000,  0.341663180000000,  0.070332600000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.025102350000000,  0.340185800000000,  0.768057450000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.004487990000000,  0.321381720000000,  0.414025550000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.613627040000000,  0.987314820000000,  0.932282330000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.641807270000000,  0.993345860000000,  0.578106850000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.640794420000000,  0.996337130000000,  0.236388320000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.012277400000000,  0.027670850000000,  0.915331580000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.972329150000000,  0.984606560000000,  0.581998250000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.015393440000000,  0.987722600000000,  0.248664910000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.659814200000000,  0.684916550000000,  0.434724110000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.658336820000000,  0.711395380000000,  0.736999270000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.678618280000000,  0.683106270000000,  0.080692220000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.288604620000000,  0.946941430000000,  0.403665940000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.316893730000000,  0.995512010000000,  0.747358890000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.315083450000000,  0.974897650000000,  0.101390780000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.128802082070296,     0.074363917242592,     0.000000000000000 ] # a*  - [    -0.000000000383129,     0.148727833718927,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.111861124914556 ] # c*unit_cell:  lattice:  - [     7.763849640000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -3.881924840000000,     6.723691010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.939656210000001 ] # c  points:  - symbol: Be # 1    coordinates: [  0.501582430000000,  0.442621980000000,  0.421514500000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.941039560000000,  0.498417570000000,  0.754847840000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.557378020000000,  0.058960440000000,  0.088181170000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.105399130000000,  0.271102620000000,  0.913224240000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.728897380000000,  0.834296510000000,  0.579890900000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.165703490000000,  0.894600870000000,  0.246557570000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.495647350000000,  0.407575550000000,  0.085992710000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.509271870000000,  0.437863360000000,  0.739992180000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.911928210000000,  0.504352650000000,  0.419326050000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.928591490000000,  0.490728130000000,  0.073325520000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.562136640000000,  0.071408510000000,  0.406658850000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.592424450000000,  0.088071790000000,  0.752659380000000 ]    mass: 69.723000    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.100875000000000,  0.253821910000000,  0.247141450000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.082275090000000,  0.256942270000000,  0.593701490000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Ga # 15    coordinates: [  0.746178090000000,  0.847053100000000,  0.913808110000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.743057730000000,  0.825332820000000,  0.260368160000000 ]    mass: 69.723000    reduced_to: 16  - symbol: Ga # 17    coordinates: [  0.152946900000000,  0.899125000000000,  0.580474780000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.174667180000000,  0.917724910000000,  0.927034820000000 ]    mass: 69.723000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.355542700000000,  0.359205580000000,  0.569721650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.351538590000000,  0.358192730000000,  0.911440180000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.373687780000000,  0.386372960000000,  0.265615660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.003662870000000,  0.644457300000000,  0.903054980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.012685180000000,  0.626312220000000,  0.598948990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.006654140000000,  0.648461410000000,  0.244773520000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.696032530000000,  0.357513640000000,  0.751595150000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.661481120000000,  0.303967470000000,  0.084928480000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.642486360000000,  0.338518880000000,  0.418261820000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.053058570000000,  0.341663180000000,  0.070332600000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.025102350000000,  0.340185800000000,  0.768057450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.004487990000000,  0.321381720000000,  0.414025550000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.613627040000000,  0.987314820000000,  0.932282330000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.641807270000000,  0.993345860000000,  0.578106850000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.640794420000000,  0.996337130000000,  0.236388320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.012277400000000,  0.027670850000000,  0.915331580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.972329150000000,  0.984606560000000,  0.581998250000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.015393440000000,  0.987722600000000,  0.248664910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.659814200000000,  0.684916550000000,  0.434724110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.658336820000000,  0.711395380000000,  0.736999270000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.678618280000000,  0.683106270000000,  0.080692220000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.288604620000000,  0.946941430000000,  0.403665940000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.316893730000000,  0.995512010000000,  0.747358890000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.315083450000000,  0.974897650000000,  0.101390780000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [     7.763849640000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -3.881924840000000,     6.723691010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.939656210000001 ] # c  points:  - symbol: Be # 1    coordinates: [  0.501582430000000,  0.442621980000000,  0.421514500000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.941039560000000,  0.498417570000000,  0.754847840000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.557378020000000,  0.058960440000000,  0.088181170000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.105399130000000,  0.271102620000000,  0.913224240000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.728897380000000,  0.834296510000000,  0.579890900000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.165703490000000,  0.894600870000000,  0.246557570000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.495647350000000,  0.407575550000000,  0.085992710000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.509271870000000,  0.437863360000000,  0.739992180000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.911928210000000,  0.504352650000000,  0.419326050000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.928591490000000,  0.490728130000000,  0.073325520000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.562136640000000,  0.071408510000000,  0.406658850000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.592424450000000,  0.088071790000000,  0.752659380000000 ]    mass: 69.723000    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.100875000000000,  0.253821910000000,  0.247141450000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.082275090000000,  0.256942270000000,  0.593701490000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Ga # 15    coordinates: [  0.746178090000000,  0.847053100000000,  0.913808110000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.743057730000000,  0.825332820000000,  0.260368160000000 ]    mass: 69.723000    reduced_to: 16  - symbol: Ga # 17    coordinates: [  0.152946900000000,  0.899125000000000,  0.580474780000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.174667180000000,  0.917724910000000,  0.927034820000000 ]    mass: 69.723000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.355542700000000,  0.359205580000000,  0.569721650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.351538590000000,  0.358192730000000,  0.911440180000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.373687780000000,  0.386372960000000,  0.265615660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.003662870000000,  0.644457300000000,  0.903054980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.012685180000000,  0.626312220000000,  0.598948990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.006654140000000,  0.648461410000000,  0.244773520000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.696032530000000,  0.357513640000000,  0.751595150000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.661481120000000,  0.303967470000000,  0.084928480000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.642486360000000,  0.338518880000000,  0.418261820000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.053058570000000,  0.341663180000000,  0.070332600000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.025102350000000,  0.340185800000000,  0.768057450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.004487990000000,  0.321381720000000,  0.414025550000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.613627040000000,  0.987314820000000,  0.932282330000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.641807270000000,  0.993345860000000,  0.578106850000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.640794420000000,  0.996337130000000,  0.236388320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.012277400000000,  0.027670850000000,  0.915331580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.972329150000000,  0.984606560000000,  0.581998250000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.015393440000000,  0.987722600000000,  0.248664910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.659814200000000,  0.684916550000000,  0.434724110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.658336820000000,  0.711395380000000,  0.736999270000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.678618280000000,  0.683106270000000,  0.080692220000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.288604620000000,  0.946941430000000,  0.403665940000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.316893730000000,  0.995512010000000,  0.747358890000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.315083450000000,  0.974897650000000,  0.101390780000000 ]    mass: 15.999400    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000257604,  0.0000000000000000 ]  forces:  - [  -0.1421050300000000, -0.0093828000000000, -0.0028545300000000 ]  - [   0.0016393800000000, -0.0014008400000000,  0.0024471200000000 ]  - [  -0.0012451600000000, -0.0002700000000000, -0.0020289900000000 ]  - [   0.0015874300000000,  0.0012257200000000, -0.0004357000000000 ]  - [   0.0019125300000000, -0.0006401700000000,  0.0029857200000000 ]  - 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