# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e29f57e9-c305-49f6-a390-069f20014952/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 LiZnPO4 / Pna2_1 (33) / materials id 559934](https://mdr.nims.go.jp/datasets/216c00b4-740d-4f1d-a399-696741b38970) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.020561760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.965331080000000, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.840349960000000, 0.649531880000000, 0.885317145000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.052111690000000, 0.008082410000000, -0.060130770000000 ] - [ 0.015032820000000, 1.072237880000000, -0.033579190000000 ] - [ 0.030544710000000, 0.052855110000000, 1.082339200000000 ]- # 2 (Li) - [ 1.052111690000000, -0.008082410000000, 0.060130770000000 ] - [ -0.015032820000000, 1.072237880000000, -0.033579190000000 ] - [ -0.030544710000000, 0.052855110000000, 1.082339200000000 ]- # 3 (Li) - [ 1.052111690000000, 0.008082410000000, 0.060130770000000 ] - [ 0.015032820000000, 1.072237880000000, 0.033579190000000 ] - [ -0.030544710000000, -0.052855110000000, 1.082339200000000 ]- # 4 (Li) - [ 1.052111690000000, -0.008082410000000, -0.060130770000000 ] - [ -0.015032820000000, 1.072237880000000, 0.033579190000000 ] - [ 0.030544710000000, -0.052855110000000, 1.082339200000000 ]- # 5 (Zn) - [ 2.103314860000000, 0.060541110000000, -0.167418900000000 ] - [ -0.098671980000000, 2.133220620000000, -0.137342310000000 ] - [ 0.146208200000000, 0.192839430000000, 2.065050990000000 ]- # 6 (Zn) - [ 2.103314860000000, 0.060541110000000, 0.167418900000000 ] - [ -0.098671980000000, 2.133220620000000, 0.137342310000000 ] - [ -0.146208200000000, -0.192839430000000, 2.065050990000000 ]- # 7 (Zn) - [ 2.103314860000000, -0.060541110000000, -0.167418900000000 ] - [ 0.098671980000000, 2.133220620000000, 0.137342310000000 ] - [ 0.146208200000000, -0.192839430000000, 2.065050990000000 ]- # 8 (Zn) - [ 2.103314860000000, -0.060541110000000, 0.167418900000000 ] - [ 0.098671980000000, 2.133220620000000, -0.137342310000000 ] - [ -0.146208200000000, 0.192839430000000, 2.065050990000000 ]- # 9 (P) - [ 3.304675570000000, 0.053197760000000, 0.390075540000000 ] - [ -0.057163870000000, 3.258464730000000, 0.438794270000000 ] - [ -0.395409200000000, -0.439010080000000, 3.070927800000001 ]- # 10 (P) - [ 3.304675570000000, -0.053197760000000, -0.390075540000000 ] - [ 0.057163870000000, 3.258464730000000, 0.438794270000000 ] - [ 0.395409200000000, -0.439010080000000, 3.070927800000001 ]- # 11 (P) - [ 3.304675570000000, 0.053197760000000, -0.390075540000000 ] - [ -0.057163870000000, 3.258464730000000, -0.438794270000000 ] - [ 0.395409200000000, 0.439010080000000, 3.070927800000001 ]- # 12 (P) - [ 3.304675570000000, -0.053197760000000, 0.390075540000000 ] - [ 0.057163870000000, 3.258464730000000, -0.438794270000000 ] - [ -0.395409200000000, 0.439010080000000, 3.070927800000001 ]- # 13 (O) - [ -1.339901440000000, -0.107281830000000, -0.260430040000000 ] - [ -0.207207760000000, -1.744847950000000, -0.584976550000000 ] - [ -0.491254290000000, -0.446554880000000, -1.690798320000000 ]- # 14 (O) - [ -1.758604720000000, 0.076589090000000, 0.604084630000000 ] - [ 0.096929950000000, -1.342509220000000, -0.222606260000000 ] - [ 0.514886530000000, -0.373101840000000, -1.676289590000000 ]- # 15 (O) - [ -1.339901440000000, 0.107281830000000, 0.260430040000000 ] - [ 0.207207760000000, -1.744847950000000, -0.584976550000000 ] - [ 0.491254290000000, -0.446554880000000, -1.690798320000001 ]- # 16 (O) - [ -1.758604720000000, -0.076589090000000, -0.604084630000000 ] - [ -0.096929950000000, -1.342509220000000, -0.222606260000000 ] - [ -0.514886530000000, -0.373101840000000, -1.676289590000001 ]- # 17 (O) - [ -2.354938030000000, 0.294889340000000, 0.142564070000000 ] - [ 0.256475350000000, -1.024035700000000, 0.007714920000000 ] - [ 0.345060660000000, -0.148304410000000, -1.416660160000000 ]- # 18 (O) - [ -1.006657920000000, -0.200870640000000, -0.005291860000000 ] - [ -0.191486170000000, -2.352530380000000, 0.128919430000000 ] - [ 0.119485880000000, 0.341305180000000, -1.434569930000000 ]- # 19 (O) - [ -1.758604720000000, -0.076589090000000, 0.604084630000000 ] - [ -0.096929950000000, -1.342509220000000, 0.222606260000000 ] - [ 0.514886530000000, 0.373101840000000, -1.676289590000001 ]- # 20 (O) - [ -1.339901440000000, -0.107281830000000, 0.260430040000000 ] - [ -0.207207760000000, -1.744847950000000, 0.584976550000000 ] - [ 0.491254290000000, 0.446554880000000, -1.690798320000001 ]- # 21 (O) - [ -1.006657920000000, 0.200870640000000, -0.005291860000000 ] - [ 0.191486170000000, -2.352530380000000, -0.128919430000000 ] - [ 0.119485880000000, -0.341305180000000, -1.434569930000000 ]- # 22 (O) - [ -1.006657920000000, -0.200870640000000, 0.005291860000000 ] - [ -0.191486170000000, -2.352530380000000, -0.128919430000000 ] - [ -0.119485880000000, -0.341305180000000, -1.434569930000000 ]- # 23 (O) - [ -2.354938030000000, -0.294889340000000, -0.142564070000000 ] - [ -0.256475350000000, -1.024035700000000, 0.007714920000000 ] - [ -0.345060660000000, -0.148304410000000, -1.416660160000000 ]- # 24 (O) - [ -1.758604720000000, 0.076589090000000, -0.604084630000000 ] - [ 0.096929950000000, -1.342509220000000, 0.222606260000000 ] - [ -0.514886530000000, 0.373101840000000, -1.676289590000001 ]- # 25 (O) - [ -2.354938030000000, -0.294889340000000, 0.142564070000000 ] - [ -0.256475350000000, -1.024035700000000, -0.007714920000000 ] - 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