# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd350828-68aa-4ff7-81fd-eb95bd9bf77c/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 SrTaNO2 / Pc (7) / materials id 756088](https://mdr.nims.go.jp/datasets/362c2eac-34d8-4621-b701-ae8f2e453d06) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.681926430000000, 0.000000000000000, -0.001884690000000 ] # a - [ 0.000000000000000, 5.665615790000000, 0.000000000000000 ] # b - [ -5.676883570000000, 0.000000000000000, 8.101214470000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.232837080000000, 0.759456970000000, 0.240252230000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.728965130000000, 0.262000420000000, 0.239247760000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.232837080000000, 0.240543030000000, 0.740252230000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.728965130000000, 0.737999580000000, 0.739247760000000 ] mass: 87.620000 - symbol: Ta # 5 coordinates: [ 0.996065230000000, 0.252852250000000, 0.998249590000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.467529510000000, 0.257006380000000, 0.483107000000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.467529510000000, 0.742993620000000, 0.983107000000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.996065230000000, 0.747147750000000, 0.498249590000000 ] mass: 180.947880 - symbol: N # 9 coordinates: [ 0.231523430000000, 0.519413880000000, 0.000401550000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.197965300000000, 0.759905800000000, 0.733639410000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.231523430000000, 0.480586120000000, 0.500401550000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.197965300000000, 0.240094200000000, 0.233639410000000 ] mass: 14.006700 - symbol: O # 13 coordinates: [ 0.779697560000000, 0.243297400000000, 0.729963660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.689779720000000, 0.523485160000000, 0.459368270000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.282239660000000, 0.024953410000000, 0.003799210000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.739398360000000, 0.025867070000000, 0.457971340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.779697560000000, 0.756702600000000, 0.229963660000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.689779720000000, 0.476514840000000, 0.959368270000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.739398360000000, 0.974132930000000, 0.957971340000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.282239660000000, 0.975046590000000, 0.503799210000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.176037564509453, 0.000000000000000, 0.123357400469677 ] # a* - [ 0.000000000000000, 0.176503320568443, 0.000000000000000 ] # b* - [ 0.000040953888912, 0.000000000000000, 0.123466980680872 ] # c*unit_cell: lattice: - [ 5.681926430000000, 0.000000000000000, -0.001884690000000 ] # a - [ 0.000000000000000, 5.665615790000000, 0.000000000000000 ] # b - [ -5.676883570000000, 0.000000000000000, 8.101214470000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.232837080000000, 0.759456970000000, 0.240252230000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.728965130000000, 0.262000420000000, 0.239247760000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.232837080000000, 0.240543030000000, 0.740252230000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.728965130000000, 0.737999580000000, 0.739247760000000 ] mass: 87.620000 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.996065230000000, 0.252852250000000, 0.998249590000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.467529510000000, 0.257006380000000, 0.483107000000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.467529510000000, 0.742993620000000, 0.983107000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.996065230000000, 0.747147750000000, 0.498249590000000 ] mass: 180.947880 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.231523430000000, 0.519413880000000, 0.000401550000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.197965300000000, 0.759905800000000, 0.733639410000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.231523430000000, 0.480586120000000, 0.500401550000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.197965300000000, 0.240094200000000, 0.233639410000000 ] mass: 14.006700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.779697560000000, 0.243297400000000, 0.729963660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.689779720000000, 0.523485160000000, 0.459368270000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.282239660000000, 0.024953410000000, 0.003799210000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.739398360000000, 0.025867070000000, 0.457971340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.779697560000000, 0.756702600000000, 0.229963660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.689779720000000, 0.476514840000000, 0.959368270000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.739398360000000, 0.974132930000000, 0.957971340000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.282239660000000, 0.975046590000000, 0.503799210000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.363852860000000, 0.000000000000000, -0.003769380000000 ] # a - [ 0.000000000000000, 11.331231580000001, 0.000000000000000 ] # b - [ -5.676883570000000, 0.000000000000000, 8.101214470000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.116418540000000, 0.379728485000000, 0.240252230000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.616418540000000, 0.379728485000000, 0.240252230000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.116418540000000, 0.879728485000000, 0.240252230000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.616418540000000, 0.879728485000000, 0.240252230000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.364482565000000, 0.131000210000000, 0.239247760000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.864482565000000, 0.131000210000000, 0.239247760000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.364482565000000, 0.631000210000000, 0.239247760000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.864482565000000, 0.631000210000000, 0.239247760000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.116418540000000, 0.120271515000000, 0.740252230000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.616418540000000, 0.120271515000000, 0.740252230000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.116418540000000, 0.620271515000000, 0.740252230000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.616418540000000, 0.620271515000000, 0.740252230000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.364482565000000, 0.368999790000000, 0.739247760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.864482565000000, 0.368999790000000, 0.739247760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.364482565000000, 0.868999790000000, 0.739247760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.864482565000000, 0.868999790000000, 0.739247760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.498032615000000, 0.126426125000000, 0.998249590000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.998032615000000, 0.126426125000000, 0.998249590000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.498032615000000, 0.626426125000000, 0.998249590000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.998032615000000, 0.626426125000000, 0.998249590000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.233764755000000, 0.128503190000000, 0.483107000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.733764755000000, 0.128503190000000, 0.483107000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.233764755000000, 0.628503190000000, 0.483107000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.733764755000000, 0.628503190000000, 0.483107000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.233764755000000, 0.371496810000000, 0.983107000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.733764755000000, 0.371496810000000, 0.983107000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.233764755000000, 0.871496810000000, 0.983107000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.733764755000000, 0.871496810000000, 0.983107000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.498032615000000, 0.373573875000000, 0.498249590000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.998032615000000, 0.373573875000000, 0.498249590000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.498032615000000, 0.873573875000000, 0.498249590000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.998032615000000, 0.873573875000000, 0.498249590000000 ] mass: 180.947880 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.115761715000000, 0.259706940000000, 0.000401550000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.615761715000000, 0.259706940000000, 0.000401550000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.115761715000000, 0.759706940000000, 0.000401550000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.615761715000000, 0.759706940000000, 0.000401550000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.098982650000000, 0.379952900000000, 0.733639410000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.598982650000000, 0.379952900000000, 0.733639410000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.098982650000000, 0.879952900000000, 0.733639410000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.598982650000000, 0.879952900000000, 0.733639410000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.115761715000000, 0.240293060000000, 0.500401550000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.615761715000000, 0.240293060000000, 0.500401550000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.115761715000000, 0.740293060000000, 0.500401550000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.615761715000000, 0.740293060000000, 0.500401550000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.098982650000000, 0.120047100000000, 0.233639410000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.598982650000000, 0.120047100000000, 0.233639410000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.098982650000000, 0.620047100000000, 0.233639410000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.598982650000000, 0.620047100000000, 0.233639410000000 ] mass: 14.006700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.389848780000000, 0.121648700000000, 0.729963660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.889848780000000, 0.121648700000000, 0.729963660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.389848780000000, 0.621648700000000, 0.729963660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.889848780000000, 0.621648700000000, 0.729963660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.344889860000000, 0.261742580000000, 0.459368270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.844889860000000, 0.261742580000000, 0.459368270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.344889860000000, 0.761742580000000, 0.459368270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.844889860000000, 0.761742580000000, 0.459368270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.141119830000000, 0.012476705000000, 0.003799210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.641119830000000, 0.012476705000000, 0.003799210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.141119830000000, 0.512476705000000, 0.003799210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.641119830000000, 0.512476705000000, 0.003799210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.369699180000000, 0.012933535000000, 0.457971340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.869699180000000, 0.012933535000000, 0.457971340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.369699180000000, 0.512933535000000, 0.457971340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.869699180000000, 0.512933535000000, 0.457971340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.389848780000000, 0.378351300000000, 0.229963660000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.889848780000000, 0.378351300000000, 0.229963660000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.389848780000000, 0.878351300000000, 0.229963660000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.889848780000000, 0.878351300000000, 0.229963660000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.344889860000000, 0.238257420000000, 0.959368270000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.844889860000000, 0.238257420000000, 0.959368270000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.344889860000000, 0.738257420000000, 0.959368270000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.844889860000000, 0.738257420000000, 0.959368270000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.369699180000000, 0.487066465000000, 0.957971340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.869699180000000, 0.487066465000000, 0.957971340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.369699180000000, 0.987066465000000, 0.957971340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.869699180000000, 0.987066465000000, 0.957971340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.141119830000000, 0.487523295000000, 0.503799210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.641119830000000, 0.487523295000000, 0.503799210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.141119830000000, 0.987523295000000, 0.503799210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.641119830000000, 0.987523295000000, 0.503799210000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.554693130000000, -0.142496530000000, -0.045738260000000 ] - [ -0.115319640000000, 2.628696810000000, -0.030328940000000 ] - [ 0.002333920000000, -0.054234080000000, 2.421122320000000 ]- # 2 (Sr) - [ 2.601989290000000, 0.119873500000000, 0.063342080000000 ] - [ 0.145532100000000, 2.470034800000000, -0.055074120000000 ] - [ 0.004284140000000, -0.025915600000000, 2.480354550000000 ]- # 3 (Sr) - [ 2.554693130000000, 0.142496530000000, -0.045738260000000 ] - [ 0.115319640000000, 2.628696810000000, 0.030328940000000 ] - [ 0.002333920000000, 0.054234080000000, 2.421122320000000 ]- # 4 (Sr) - [ 2.601989290000000, -0.119873500000000, 0.063342080000000 ] - [ -0.145532100000000, 2.470034800000000, 0.055074120000000 ] - [ 0.004284140000000, 0.025915600000000, 2.480354550000000 ]- # 5 (Ta) - [ 7.930428640000001, 1.445954270000000, 0.143560150000000 ] - [ 0.583684840000000, 8.053711990000000, -0.063876760000000 ] - [ -0.779288050000000, -0.567819480000000, 8.209034219999999 ]- # 6 (Ta) - [ 7.739132340000001, -0.413820540000000, -0.859818520000000 ] - [ -1.045932420000000, 7.835240430000000, -0.111936270000000 ] - [ 0.230043470000000, 0.366114810000000, 9.017449760000000 ]- # 7 (Ta) - [ 7.739132340000002, 0.413820540000000, -0.859818520000000 ] - [ 1.045932420000000, 7.835240430000000, 0.111936270000000 ] - [ 0.230043470000000, -0.366114810000000, 9.017449760000000 ]- # 8 (Ta) - [ 7.930428640000001, -1.445954270000000, 0.143560150000000 ] - [ -0.583684840000000, 8.053711990000000, 0.063876760000000 ] - [ -0.779288050000000, 0.567819480000000, 8.209034219999999 ]- # 9 (N) - [ -5.100919060000000, -2.921728480000000, 0.318006330000000 ] - [ -2.803327470000001, -4.912101320000000, 0.293210050000000 ] - [ 0.998795600000000, 1.063918350000000, -2.349186060000000 ]- # 10 (N) - [ -2.236761210000000, 0.151661120000000, 1.100833030000000 ] - [ 0.014795630000000, -2.242662900000000, -0.078563760000000 ] - [ 0.387142020000000, -0.067391980000000, -8.082505769999999 ]- # 11 (N) - [ -5.100919060000000, 2.921728479999999, 0.318006330000000 ] - [ 2.803327470000001, -4.912101320000000, -0.293210050000000 ] - [ 0.998795600000000, -1.063918350000000, -2.349186060000000 ]- # 12 (N) - [ -2.236761210000000, -0.151661120000000, 1.100833030000000 ] - [ -0.014795630000000, -2.242662900000000, 0.078563760000000 ] - [ 0.387142020000000, 0.067391980000000, -8.082505769999999 ]- # 13 (O) - [ -2.212980010000000, -0.075777720000000, -0.603747540000000 ] - [ 0.092569780000000, -2.007668770000000, 0.139814090000000 ] - [ -0.242660250000000, 0.076852870000000, -5.294775750000000 ]- # 14 (O) - [ -4.203953770000000, -1.847408810000000, -0.204161530000000 ] - [ -1.233246020000000, -3.108192380000000, -0.091050970000000 ] - [ -0.739119830000000, -0.682204070000000, -2.021805210000001 ]- # 15 (O) - [ -3.336404300000000, 1.483903330000000, 0.246297220000000 ] - [ 2.291743800000000, -4.721397290000000, -0.301337670000000 ] - [ 0.610864920000000, -0.705321860000000, -2.102016580000000 ]- # 16 (O) - [ -3.735225050000000, 1.764489600000000, -0.158572970000000 ] - [ 1.922927700000000, -3.995661380000000, 0.300648150000000 ] - 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