# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/935ec2e7-77ab-474d-80ba-ceba39b87803/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 KNaZrSi3H4O11 / Pna2_1 (33) / materials id 773906](https://mdr.nims.go.jp/datasets/d9b70109-c8be-48a7-9d98-63d0e63fe8fe)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.024634060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.750174430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.805984150000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.352273910000000,  0.911844700000000,  0.251642790000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.852273910000000,  0.588155300000000,  0.251642790000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.147726090000000,  0.411844700000000,  0.751642790000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.647726090000000,  0.088155300000000,  0.751642790000000 ]    mass: 39.098300  - symbol: Na # 5    coordinates: [  0.110223590000000,  0.822318180000000,  0.498981060000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.610223590000000,  0.677681820000000,  0.498981060000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.389776410000000,  0.322318180000000,  0.998981060000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.889776410000000,  0.177681820000000,  0.998981060000000 ]    mass: 22.989769  - symbol: Zr # 9    coordinates: [  0.053782430000000,  0.146877250000000,  0.249422730000000 ]    mass: 91.224000  - symbol: Zr # 10    coordinates: [  0.553782430000000,  0.353122750000000,  0.249422730000000 ]    mass: 91.224000  - symbol: Zr # 11    coordinates: [  0.446217570000000,  0.646877250000000,  0.749422730000000 ]    mass: 91.224000  - symbol: Zr # 12    coordinates: [  0.946217570000000,  0.853122750000000,  0.749422730000000 ]    mass: 91.224000  - symbol: Si # 13    coordinates: [  0.110945380000000,  0.645265930000000,  0.213024290000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.610945380000000,  0.854734070000000,  0.213024290000000 ]    mass: 28.085500  - symbol: Si # 15    coordinates: [  0.787981800000000,  0.113721610000000,  0.280094450000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.287981800000000,  0.386278390000000,  0.280094450000000 ]    mass: 28.085500  - symbol: Si # 17    coordinates: [  0.416174380000000,  0.389376480000000,  0.497671820000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.916174380000000,  0.110623520000000,  0.497671820000000 ]    mass: 28.085500  - symbol: Si # 19    coordinates: [  0.389054620000000,  0.145265930000000,  0.713024290000000 ]    mass: 28.085500  - symbol: Si # 20    coordinates: [  0.889054620000000,  0.354734070000000,  0.713024290000000 ]    mass: 28.085500  - symbol: Si # 21    coordinates: [  0.212018200000000,  0.886278390000000,  0.780094450000000 ]    mass: 28.085500  - symbol: Si # 22    coordinates: [  0.712018200000000,  0.613721610000000,  0.780094450000000 ]    mass: 28.085500  - symbol: Si # 23    coordinates: [  0.083825620000000,  0.889376480000000,  0.997671820000000 ]    mass: 28.085500  - symbol: Si # 24    coordinates: [  0.583825620000000,  0.610623520000000,  0.997671820000000 ]    mass: 28.085500  - symbol: H  # 25    coordinates: [  0.163031820000000,  0.262441150000000,  0.016805700000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.663031820000000,  0.237558850000000,  0.016805700000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.177884300000000,  0.492165170000000,  0.013554650000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.677884300000000,  0.007834830000000,  0.013554650000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.196354620000000,  0.447741260000000,  0.483084390000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.696354620000000,  0.052258740000000,  0.483084390000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.082888120000000,  0.369124630000000,  0.482361030000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.582888120000000,  0.130875370000000,  0.482361030000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.336968180000000,  0.762441150000000,  0.516805700000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.836968180000000,  0.737558850000000,  0.516805700000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.322115700000000,  0.992165170000000,  0.513554650000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.822115700000000,  0.507834830000000,  0.513554650000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.303645380000000,  0.947741260000000,  0.983084390000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.803645380000000,  0.552258740000000,  0.983084390000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.917111880000000,  0.630875370000000,  0.982361030000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.417111880000000,  0.869124630000000,  0.982361030000000 ]    mass: 1.007940  - symbol: O  # 41    coordinates: [  0.372621470000000,  0.973805810000000,  0.015885030000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.872621470000000,  0.526194190000000,  0.015885030000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.071420590000000,  0.086006010000000,  0.075430570000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.571420590000000,  0.413993990000000,  0.075430570000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.110521540000000,  0.693422420000000,  0.075179260000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.610521540000000,  0.806577580000000,  0.075179260000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.395414670000000,  0.360015040000000,  0.213691890000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.895414670000000,  0.139984960000000,  0.213691890000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.042260220000000,  0.450549060000000,  0.234625600000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.542260220000000,  0.049450940000000,  0.234625600000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.232020800000000,  0.594162340000000,  0.241512310000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.732020800000000,  0.905837660000000,  0.241512310000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.209258430000000,  0.201951550000000,  0.268724270000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.709258430000000,  0.298048450000000,  0.268724270000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.074084900000000,  0.841283060000000,  0.280121930000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.574084900000000,  0.658716940000000,  0.280121930000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.314366010000000,  0.418678590000000,  0.416630550000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.814366010000000,  0.081321410000000,  0.416630550000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.017764080000000,  0.155736970000000,  0.422710760000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.517764080000000,  0.344263030000000,  0.422710760000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.292210820000000,  0.867315660000000,  0.483848830000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.792210820000000,  0.632684340000000,  0.483848830000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.127378530000000,  0.473805810000000,  0.515885030000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.627378530000000,  0.026194190000000,  0.515885030000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.428579410000000,  0.586006010000000,  0.575430570000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.928579410000000,  0.913993990000000,  0.575430570000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.389478460000000,  0.193422420000000,  0.575179260000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.889478460000000,  0.306577580000000,  0.575179260000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.104585330000000,  0.860015040000000,  0.713691890000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.604585330000000,  0.639984960000000,  0.713691890000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.957739780000000,  0.549450940000000,  0.734625600000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.457739780000000,  0.950549060000000,  0.734625600000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.267979200000000,  0.094162340000000,  0.741512310000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.767979200000000,  0.405837660000000,  0.741512310000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.290741570000000,  0.701951550000000,  0.768724270000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.790741570000000,  0.798048450000000,  0.768724270000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.425915100000000,  0.341283060000000,  0.780121930000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.925915100000000,  0.158716940000000,  0.780121930000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.185633990000000,  0.918678590000000,  0.916630550000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.685633990000000,  0.581321410000000,  0.916630550000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.982235920000000,  0.844263030000000,  0.922710760000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.482235920000000,  0.655736970000000,  0.922710760000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.207789180000000,  0.367315660000000,  0.983848830000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.707789180000000,  0.132684340000000,  0.983848830000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.076777588943639,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.148144319879449,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084702807262366 ] # c*unit_cell:  lattice:  - [    13.024634060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.750174430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.805984150000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.352273910000000,  0.911844700000000,  0.251642790000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.852273910000000,  0.588155300000000,  0.251642790000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.147726090000000,  0.411844700000000,  0.751642790000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.647726090000000,  0.088155300000000,  0.751642790000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.110223590000000,  0.822318180000000,  0.498981060000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.610223590000000,  0.677681820000000,  0.498981060000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.389776410000000,  0.322318180000000,  0.998981060000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.889776410000000,  0.177681820000000,  0.998981060000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Zr # 9    coordinates: [  0.053782430000000,  0.146877250000000,  0.249422730000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.553782430000000,  0.353122750000000,  0.249422730000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 11    coordinates: [  0.446217570000000,  0.646877250000000,  0.749422730000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.946217570000000,  0.853122750000000,  0.749422730000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.110945380000000,  0.645265930000000,  0.213024290000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.610945380000000,  0.854734070000000,  0.213024290000000 ]    mass: 28.085500    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.787981800000000,  0.113721610000000,  0.280094450000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.287981800000000,  0.386278390000000,  0.280094450000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.416174380000000,  0.389376480000000,  0.497671820000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.916174380000000,  0.110623520000000,  0.497671820000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.389054620000000,  0.145265930000000,  0.713024290000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.889054620000000,  0.354734070000000,  0.713024290000000 ]    mass: 28.085500    reduced_to: 20  - symbol: Si # 21    coordinates: [  0.212018200000000,  0.886278390000000,  0.780094450000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 22    coordinates: [  0.712018200000000,  0.613721610000000,  0.780094450000000 ]    mass: 28.085500    reduced_to: 22  - symbol: Si # 23    coordinates: [  0.083825620000000,  0.889376480000000,  0.997671820000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 24    coordinates: [  0.583825620000000,  0.610623520000000,  0.997671820000000 ]    mass: 28.085500    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.163031820000000,  0.262441150000000,  0.016805700000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.663031820000000,  0.237558850000000,  0.016805700000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.177884300000000,  0.492165170000000,  0.013554650000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.677884300000000,  0.007834830000000,  0.013554650000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.196354620000000,  0.447741260000000,  0.483084390000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.696354620000000,  0.052258740000000,  0.483084390000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.082888120000000,  0.369124630000000,  0.482361030000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.582888120000000,  0.130875370000000,  0.482361030000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.336968180000000,  0.762441150000000,  0.516805700000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.836968180000000,  0.737558850000000,  0.516805700000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.322115700000000,  0.992165170000000,  0.513554650000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.822115700000000,  0.507834830000000,  0.513554650000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.303645380000000,  0.947741260000000,  0.983084390000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.803645380000000,  0.552258740000000,  0.983084390000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.917111880000000,  0.630875370000000,  0.982361030000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.417111880000000,  0.869124630000000,  0.982361030000000 ]    mass: 1.007940    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.372621470000000,  0.973805810000000,  0.015885030000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.872621470000000,  0.526194190000000,  0.015885030000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.071420590000000,  0.086006010000000,  0.075430570000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.571420590000000,  0.413993990000000,  0.075430570000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.110521540000000,  0.693422420000000,  0.075179260000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.610521540000000,  0.806577580000000,  0.075179260000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.395414670000000,  0.360015040000000,  0.213691890000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.895414670000000,  0.139984960000000,  0.213691890000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.042260220000000,  0.450549060000000,  0.234625600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.542260220000000,  0.049450940000000,  0.234625600000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.232020800000000,  0.594162340000000,  0.241512310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.732020800000000,  0.905837660000000,  0.241512310000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.209258430000000,  0.201951550000000,  0.268724270000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.709258430000000,  0.298048450000000,  0.268724270000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.074084900000000,  0.841283060000000,  0.280121930000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.574084900000000,  0.658716940000000,  0.280121930000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.314366010000000,  0.418678590000000,  0.416630550000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.814366010000000,  0.081321410000000,  0.416630550000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.017764080000000,  0.155736970000000,  0.422710760000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.517764080000000,  0.344263030000000,  0.422710760000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.292210820000000,  0.867315660000000,  0.483848830000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.792210820000000,  0.632684340000000,  0.483848830000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.127378530000000,  0.473805810000000,  0.515885030000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.627378530000000,  0.026194190000000,  0.515885030000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.428579410000000,  0.586006010000000,  0.575430570000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.928579410000000,  0.913993990000000,  0.575430570000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.389478460000000,  0.193422420000000,  0.575179260000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.889478460000000,  0.306577580000000,  0.575179260000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.104585330000000,  0.860015040000000,  0.713691890000000 ]    mass: 15.999400    reduced_to: 69  - 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symbol: O  # 78    coordinates: [  0.925915100000000,  0.158716940000000,  0.780121930000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.185633990000000,  0.918678590000000,  0.916630550000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.685633990000000,  0.581321410000000,  0.916630550000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.982235920000000,  0.844263030000000,  0.922710760000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.482235920000000,  0.655736970000000,  0.922710760000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.207789180000000,  0.367315660000000,  0.983848830000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.707789180000000,  0.132684340000000,  0.983848830000000 ]    mass: 15.999400    reduced_to: 84supercell:  lattice:  - [    13.024634060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.750174430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.805984150000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.352273910000000,  0.911844700000000,  0.251642790000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.852273910000000,  0.588155300000000,  0.251642790000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.147726090000000,  0.411844700000000,  0.751642790000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.647726090000000,  0.088155300000000,  0.751642790000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.110223590000000,  0.822318180000000,  0.498981060000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.610223590000000,  0.677681820000000,  0.498981060000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.389776410000000,  0.322318180000000,  0.998981060000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.889776410000000,  0.177681820000000,  0.998981060000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Zr # 9    coordinates: [  0.053782430000000,  0.146877250000000,  0.249422730000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.553782430000000,  0.353122750000000,  0.249422730000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 11    coordinates: [  0.446217570000000,  0.646877250000000,  0.749422730000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.946217570000000,  0.853122750000000,  0.749422730000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.110945380000000,  0.645265930000000,  0.213024290000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.610945380000000,  0.854734070000000,  0.213024290000000 ]    mass: 28.085500    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.787981800000000,  0.113721610000000,  0.280094450000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.287981800000000,  0.386278390000000,  0.280094450000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.416174380000000,  0.389376480000000,  0.497671820000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.916174380000000,  0.110623520000000,  0.497671820000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.389054620000000,  0.145265930000000,  0.713024290000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.889054620000000,  0.354734070000000,  0.713024290000000 ]    mass: 28.085500    reduced_to: 20  - symbol: Si # 21    coordinates: [  0.212018200000000,  0.886278390000000,  0.780094450000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 22    coordinates: [  0.712018200000000,  0.613721610000000,  0.780094450000000 ]    mass: 28.085500    reduced_to: 22  - symbol: Si # 23    coordinates: [  0.083825620000000,  0.889376480000000,  0.997671820000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 24    coordinates: [  0.583825620000000,  0.610623520000000,  0.997671820000000 ]    mass: 28.085500    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.163031820000000,  0.262441150000000,  0.016805700000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.663031820000000,  0.237558850000000,  0.016805700000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.177884300000000,  0.492165170000000,  0.013554650000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.677884300000000,  0.007834830000000,  0.013554650000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.196354620000000,  0.447741260000000,  0.483084390000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.696354620000000,  0.052258740000000,  0.483084390000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.082888120000000,  0.369124630000000,  0.482361030000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.582888120000000,  0.130875370000000,  0.482361030000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.336968180000000,  0.762441150000000,  0.516805700000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.836968180000000,  0.737558850000000,  0.516805700000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.322115700000000,  0.992165170000000,  0.513554650000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.822115700000000,  0.507834830000000,  0.513554650000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.303645380000000,  0.947741260000000,  0.983084390000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.803645380000000,  0.552258740000000,  0.983084390000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.917111880000000,  0.630875370000000,  0.982361030000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.417111880000000,  0.869124630000000,  0.982361030000000 ]    mass: 1.007940    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.372621470000000,  0.973805810000000,  0.015885030000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.872621470000000,  0.526194190000000,  0.015885030000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.071420590000000,  0.086006010000000,  0.075430570000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.571420590000000,  0.413993990000000,  0.075430570000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.110521540000000,  0.693422420000000,  0.075179260000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.610521540000000,  0.806577580000000,  0.075179260000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.395414670000000,  0.360015040000000,  0.213691890000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.895414670000000,  0.139984960000000,  0.213691890000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.042260220000000,  0.450549060000000,  0.234625600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.542260220000000,  0.049450940000000,  0.234625600000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.232020800000000,  0.594162340000000,  0.241512310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.732020800000000,  0.905837660000000,  0.241512310000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.209258430000000,  0.201951550000000,  0.268724270000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.709258430000000,  0.298048450000000,  0.268724270000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.074084900000000,  0.841283060000000,  0.280121930000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.574084900000000,  0.658716940000000,  0.280121930000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.314366010000000,  0.418678590000000,  0.416630550000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.814366010000000,  0.081321410000000,  0.416630550000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.017764080000000,  0.155736970000000,  0.422710760000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.517764080000000,  0.344263030000000,  0.422710760000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.292210820000000,  0.867315660000000,  0.483848830000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.792210820000000,  0.632684340000000,  0.483848830000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.127378530000000,  0.473805810000000,  0.515885030000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.627378530000000,  0.026194190000000,  0.515885030000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.428579410000000,  0.586006010000000,  0.575430570000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.928579410000000,  0.913993990000000,  0.575430570000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.389478460000000,  0.193422420000000,  0.575179260000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.889478460000000,  0.306577580000000,  0.575179260000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.104585330000000,  0.860015040000000,  0.713691890000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.604585330000000,  0.639984960000000,  0.713691890000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.957739780000000,  0.549450940000000,  0.734625600000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.457739780000000,  0.950549060000000,  0.734625600000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.267979200000000,  0.094162340000000,  0.741512310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.767979200000000,  0.405837660000000,  0.741512310000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.290741570000000,  0.701951550000000,  0.768724270000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.790741570000000,  0.798048450000000,  0.768724270000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.425915100000000,  0.341283060000000,  0.780121930000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.925915100000000,  0.158716940000000,  0.780121930000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.185633990000000,  0.918678590000000,  0.916630550000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.685633990000000,  0.581321410000000,  0.916630550000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.982235920000000,  0.844263030000000,  0.922710760000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.482235920000000,  0.655736970000000,  0.922710760000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.207789180000000,  0.367315660000000,  0.983848830000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.707789180000000,  0.132684340000000,  0.983848830000000 ]    mass: 15.999400    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0364745400000000, -0.0080184800000000,  0.0036757200000000 ]  - [   0.0022559300000000,  0.0001190300000000,  0.0000345800000000 ]  - [  -0.0006623000000000, -0.0001846900000000,  0.0001364600000000 ]  - 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