# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef1385bd-e996-4666-a612-d148f22e962e/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 ErSeO3F / P2_1/c (14) / materials id 556999](https://mdr.nims.go.jp/datasets/b42fbb67-a248-4e77-a93e-3b072db60947) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.519304960000000, 0.000000000000000, -0.025649560000000 ] # a - [ 0.000000000000000, 6.776715800000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.016170630000000, 0.810155540000000, 0.136561660000000 ] mass: 15.999400 - symbol: F # 21 coordinates: [ 0.670435960000000, 0.111158800000000, 0.524336420000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.670435960000000, 0.388841200000000, 0.024336420000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.329564040000000, 0.888841200000000, 0.475663580000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.329564040000000, 0.611158800000000, 0.975663580000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.153483798600766, 0.000000000000000, 0.023692004760171 ] # a* - [ 0.000000000000000, 0.147564104724592, 0.000000000000000 ] # b* - [ 0.000564480675182, 0.000000000000000, 0.143473091372190 ] # c*unit_cell: lattice: - [ 6.519304960000000, 0.000000000000000, -0.025649560000000 ] # a - [ 0.000000000000000, 6.776715800000000, 0.000000000000000 ] # b - [ -1.076546150000000, 0.000000000000000, 6.974183660000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.636881900000000, 0.357842670000000, 0.323998980000000 ] mass: 167.259000 reduced_to: 1 - 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symbol: O # 20 coordinates: [ 0.016170630000000, 0.810155540000000, 0.136561660000000 ] mass: 15.999400 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.670435960000000, 0.111158800000000, 0.524336420000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.670435960000000, 0.388841200000000, 0.024336420000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.329564040000000, 0.888841200000000, 0.475663580000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.329564040000000, 0.611158800000000, 0.975663580000000 ] mass: 18.998403 reduced_to: 24supercell: lattice: - [ 13.038609920000001, 0.000000000000000, -0.051299120000000 ] # a - [ 0.000000000000000, 13.553431600000000, 0.000000000000000 ] # b - [ -1.076546150000000, 0.000000000000000, 6.974183660000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.318440950000000, 0.178921335000000, 0.323998980000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.818440950000000, 0.178921335000000, 0.323998980000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.318440950000000, 0.678921335000000, 0.323998980000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 4 coordinates: [ 0.818440950000000, 0.678921335000000, 0.323998980000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 5 coordinates: [ 0.318440950000000, 0.071078665000000, 0.823998980000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.818440950000000, 0.071078665000000, 0.823998980000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 7 coordinates: [ 0.318440950000000, 0.571078665000000, 0.823998980000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 8 coordinates: [ 0.818440950000000, 0.571078665000000, 0.823998980000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 9 coordinates: [ 0.181559050000000, 0.428921335000000, 0.176001020000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 10 coordinates: [ 0.681559050000000, 0.428921335000000, 0.176001020000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 11 coordinates: [ 0.181559050000000, 0.928921335000000, 0.176001020000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 12 coordinates: [ 0.681559050000000, 0.928921335000000, 0.176001020000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 13 coordinates: [ 0.181559050000000, 0.321078665000000, 0.676001020000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 14 coordinates: [ 0.681559050000000, 0.321078665000000, 0.676001020000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 15 coordinates: [ 0.181559050000000, 0.821078665000000, 0.676001020000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 16 coordinates: [ 0.681559050000000, 0.821078665000000, 0.676001020000000 ] mass: 167.259000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.428068420000000, 0.441538095000000, 0.292564820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.928068420000000, 0.441538095000000, 0.292564820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.428068420000000, 0.941538095000000, 0.292564820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.928068420000000, 0.941538095000000, 0.292564820000000 ] mass: 78.960000 reduced_to: 17 - 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symbol: Se # 30 coordinates: [ 0.571931580000000, 0.058461905000000, 0.707435180000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.071931580000000, 0.558461905000000, 0.707435180000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.571931580000000, 0.558461905000000, 0.707435180000000 ] mass: 78.960000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.337633415000000, 0.403039990000000, 0.783954600000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.837633415000000, 0.403039990000000, 0.783954600000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.337633415000000, 0.903039990000000, 0.783954600000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.837633415000000, 0.903039990000000, 0.783954600000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.336817310000000, 0.232241050000000, 0.647576850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.836817310000000, 0.232241050000000, 0.647576850000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 57 coordinates: [ 0.162366585000000, 0.153039990000000, 0.716045400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.662366585000000, 0.153039990000000, 0.716045400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.162366585000000, 0.653039990000000, 0.716045400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.662366585000000, 0.653039990000000, 0.716045400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.336817310000000, 0.017758950000000, 0.147576850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.836817310000000, 0.017758950000000, 0.147576850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.336817310000000, 0.517758950000000, 0.147576850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.836817310000000, 0.517758950000000, 0.147576850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.163182690000000, 0.267758950000000, 0.352423150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.663182690000000, 0.267758950000000, 0.352423150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.163182690000000, 0.767758950000000, 0.352423150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.663182690000000, 0.767758950000000, 0.352423150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.162366585000000, 0.096960010000000, 0.216045400000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.662366585000000, 0.096960010000000, 0.216045400000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.162366585000000, 0.596960010000000, 0.216045400000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.662366585000000, 0.596960010000000, 0.216045400000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.491914685000000, 0.155077770000000, 0.363438340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.991914685000000, 0.155077770000000, 0.363438340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.491914685000000, 0.655077770000000, 0.363438340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.991914685000000, 0.655077770000000, 0.363438340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.008085315000000, 0.405077770000000, 0.136561660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.508085315000000, 0.405077770000000, 0.136561660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.008085315000000, 0.905077770000000, 0.136561660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.508085315000000, 0.905077770000000, 0.136561660000000 ] mass: 15.999400 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.335217980000000, 0.055579400000000, 0.524336420000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.835217980000000, 0.055579400000000, 0.524336420000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.335217980000000, 0.555579400000000, 0.524336420000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.835217980000000, 0.555579400000000, 0.524336420000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.335217980000000, 0.194420600000000, 0.024336420000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.835217980000000, 0.194420600000000, 0.024336420000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.335217980000000, 0.694420600000000, 0.024336420000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.835217980000000, 0.694420600000000, 0.024336420000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.164782020000000, 0.444420600000000, 0.475663580000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.664782020000000, 0.444420600000000, 0.475663580000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.164782020000000, 0.944420600000000, 0.475663580000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.664782020000000, 0.944420600000000, 0.475663580000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.164782020000000, 0.305579400000000, 0.975663580000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.664782020000000, 0.305579400000000, 0.975663580000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.164782020000000, 0.805579400000000, 0.975663580000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.664782020000000, 0.805579400000000, 0.975663580000000 ] mass: 18.998403 reduced_to: 93born_effective_charge:- # 1 (Er) - [ 4.447568260000000, -0.031013940000000, 0.072093210000000 ] - [ -0.097005830000000, 3.932657990000000, 0.261275440000000 ] - [ -0.247322290000000, -0.228267680000000, 3.797202870000000 ]- # 2 (Er) - [ 4.447568260000000, 0.031013940000000, 0.072093210000000 ] - [ 0.097005830000000, 3.932657990000000, -0.261275440000000 ] - [ -0.247322290000000, 0.228267680000000, 3.797202870000000 ]- # 3 (Er) - [ 4.447568260000000, 0.031013940000000, 0.072093210000000 ] - [ 0.097005830000000, 3.932657990000000, -0.261275440000000 ] - [ -0.247322290000000, 0.228267680000000, 3.797202870000000 ]- # 4 (Er) - [ 4.447568260000000, -0.031013940000000, 0.072093210000000 ] - [ -0.097005830000000, 3.932657990000000, 0.261275440000000 ] - [ -0.247322290000000, -0.228267680000000, 3.797202870000000 ]- # 5 (Se) - [ 3.629729150000000, -0.092417060000000, -0.418365090000000 ] - [ -0.411702700000000, 3.059551120000000, -0.250032020000000 ] - [ -0.222008680000000, -0.334126080000000, 2.622387600000000 ]- # 6 (Se) - [ 3.629729150000000, 0.092417060000000, -0.418365090000000 ] - [ 0.411702700000000, 3.059551120000000, 0.250032020000000 ] - [ -0.222008680000000, 0.334126080000000, 2.622387600000000 ]- # 7 (Se) - [ 3.629729150000000, 0.092417060000000, -0.418365090000000 ] - [ 0.411702700000000, 3.059551120000000, 0.250032020000000 ] - [ -0.222008680000000, 0.334126080000000, 2.622387600000000 ]- # 8 (Se) - [ 3.629729150000000, -0.092417060000000, -0.418365090000000 ] - [ -0.411702700000000, 3.059551120000000, -0.250032020000000 ] - [ -0.222008680000000, -0.334126080000000, 2.622387600000000 ]- # 9 (O) - [ -2.173121600000000, 0.612785430000000, -0.308888260000000 ] - [ 0.676420420000000, -2.410158700000000, -0.066406680000000 ] - [ 0.099037020000000, -0.459996100000000, -0.914738460000000 ]- # 10 (O) - [ -2.040172970000000, -0.152382380000000, -0.477605390000000 ] - [ -0.727951990000000, -1.996534140000000, -0.745746160000000 ] - [ -0.361044680000000, -0.327527180000000, -1.953940480000000 ]- # 11 (O) - [ -2.846010080000000, -0.404846830000000, 0.925704430000000 ] - [ -0.253490780000000, -1.191294700000000, 0.421253930000000 ] - [ 0.403841610000000, 0.372388960000000, -1.564136930000000 ]- # 12 (O) - [ -2.040172970000000, 0.152382380000000, -0.477605390000000 ] - [ 0.727951990000000, -1.996534140000000, 0.745746160000000 ] - [ -0.361044680000000, 0.327527180000000, -1.953940480000000 ]- # 13 (O) - [ -2.173121600000000, -0.612785430000000, -0.308888260000000 ] - [ -0.676420420000000, -2.410158700000000, 0.066406680000000 ] - [ 0.099037020000000, 0.459996100000000, -0.914738460000000 ]- # 14 (O) - [ -2.846010080000000, 0.404846830000000, 0.925704430000000 ] - [ 0.253490780000000, -1.191294700000000, -0.421253930000000 ] - [ 0.403841610000000, -0.372388960000000, -1.564136930000000 ]- # 15 (O) - [ -2.173121600000000, -0.612785430000000, -0.308888260000000 ] - [ -0.676420420000000, -2.410158700000000, 0.066406680000000 ] - [ 0.099037020000000, 0.459996100000000, -0.914738460000000 ]- # 16 (O) - [ -2.040172970000000, 0.152382380000000, -0.477605390000000 ] - [ 0.727951990000000, -1.996534140000000, 0.745746160000000 ] - [ -0.361044680000000, 0.327527180000000, -1.953940480000000 ]- # 17 (O) - [ -2.040172970000000, -0.152382380000000, -0.477605390000000 ] - [ -0.727951990000000, -1.996534140000000, -0.745746160000000 ] - [ -0.361044680000000, -0.327527180000000, -1.953940480000000 ]- # 18 (O) - [ -2.173121600000000, 0.612785430000000, -0.308888260000000 ] - [ 0.676420420000000, -2.410158700000000, -0.066406680000000 ] - [ 0.099037020000000, -0.459996100000000, -0.914738460000000 ]- # 19 (O) - [ -2.846010080000000, -0.404846830000000, 0.925704430000000 ] - [ -0.253490780000000, -1.191294700000000, 0.421253930000000 ] - [ 0.403841610000000, 0.372388960000000, -1.564136930000000 ]- # 20 (O) - [ -2.846010080000000, 0.404846830000000, 0.925704430000000 ] - [ 0.253490780000000, -1.191294700000000, -0.421253930000000 ] - [ 0.403841610000000, -0.372388960000000, -1.564136930000000 ]- # 21 (F) - [ -1.017992770000000, 0.073706260000000, 0.207061090000000 ] - [ 0.109399880000000, -1.394221550000000, 0.219376100000000 ] - [ 0.327497020000000, 0.059532490000000, -1.986774610000000 ]- # 22 (F) - [ -1.017992770000000, -0.073706260000000, 0.207061090000000 ] - [ -0.109399880000000, -1.394221550000000, -0.219376100000000 ] - [ 0.327497020000000, -0.059532490000000, -1.986774610000000 ]- # 23 (F) - [ -1.017992770000000, 0.073706260000000, 0.207061090000000 ] - [ 0.109399880000000, -1.394221550000000, 0.219376100000000 ] - [ 0.327497020000000, 0.059532490000000, -1.986774610000000 ]- # 24 (F) - 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