# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5899fbe4-6830-4595-9558-65464cf70fde/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 BPO4 / P3_121 (152) / materials id 11653](https://mdr.nims.go.jp/datasets/81876d86-9b08-4714-937c-cb03b8fed94a) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.493060040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.246530020000000, 3.891104130000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.269896370000000, 0.406596590000000, 0.614555110000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.593403410000000, 0.863299780000000, 0.947888440000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.876678700000000, 0.595277430000000, 0.557206880000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.404722570000000, 0.281401280000000, 0.890540210000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.718598720000000, 0.123321300000000, 0.223873550000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.123321300000000, 0.718598720000000, 0.776126450000000 ] mass: 15.999400 - symbol: P # 16 coordinates: [ 0.465666220000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.534333780000000, 0.534333780000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.000000000000000, 0.465666220000000, 0.166666670000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.222565465650889, 0.128498231683150, 0.000000000000000 ] # a* - 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symbol: O # 7 coordinates: [ 0.406596590000000, 0.269896370000000, 0.385444890000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.136700220000000, 0.730103630000000, 0.281221770000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.863299780000000, 0.593403410000000, 0.052111560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.269896370000000, 0.406596590000000, 0.614555110000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.593403410000000, 0.863299780000000, 0.947888440000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.876678700000000, 0.595277430000000, 0.557206880000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.404722570000000, 0.281401280000000, 0.890540210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.718598720000000, 0.123321300000000, 0.223873550000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.123321300000000, 0.718598720000000, 0.776126450000000 ] mass: 15.999400 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.465666220000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.534333780000000, 0.534333780000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.000000000000000, 0.465666220000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 18supercell: lattice: - [ 8.986120079999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.493060040000000, 7.782208260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.971813819999999 ] # c points: - symbol: B # 1 coordinates: [ 0.233276950000000, 0.000000000000000, 0.333333330000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.733276950000000, 0.000000000000000, 0.333333330000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.233276950000000, 0.500000000000000, 0.333333330000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.733276950000000, 0.500000000000000, 0.333333330000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.233276950000000, 0.666666670000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.233276950000000, 0.666666670000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.000000000000000, 0.733276950000000, 0.666666670000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.500000000000000, 0.733276950000000, 0.666666670000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 9 coordinates: [ 0.266723050000000, 0.266723050000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.766723050000000, 0.266723050000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.266723050000000, 0.766723050000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.766723050000000, 0.766723050000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.365051815000000, 0.068350110000000, 0.718778230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.865051815000000, 0.068350110000000, 0.718778230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.365051815000000, 0.568350110000000, 0.718778230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.865051815000000, 0.568350110000000, 0.718778230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.140700640000000, 0.202361285000000, 0.109459790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.640700640000000, 0.202361285000000, 0.109459790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.140700640000000, 0.702361285000000, 0.109459790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.640700640000000, 0.702361285000000, 0.109459790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.297638715000000, 0.438339350000000, 0.442793120000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.797638715000000, 0.438339350000000, 0.442793120000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.297638715000000, 0.938339350000000, 0.442793120000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.797638715000000, 0.938339350000000, 0.442793120000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.203298295000000, 0.134948185000000, 0.385444890000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.703298295000000, 0.134948185000000, 0.385444890000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.203298295000000, 0.634948185000000, 0.385444890000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.703298295000000, 0.634948185000000, 0.385444890000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.068350110000000, 0.365051815000000, 0.281221770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.568350110000000, 0.365051815000000, 0.281221770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.068350110000000, 0.865051815000000, 0.281221770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.568350110000000, 0.865051815000000, 0.281221770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.431649890000000, 0.296701705000000, 0.052111560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.931649890000000, 0.296701705000000, 0.052111560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.431649890000000, 0.796701705000000, 0.052111560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.931649890000000, 0.796701705000000, 0.052111560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.134948185000000, 0.203298295000000, 0.614555110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.634948185000000, 0.203298295000000, 0.614555110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.134948185000000, 0.703298295000000, 0.614555110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.634948185000000, 0.703298295000000, 0.614555110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.296701705000000, 0.431649890000000, 0.947888440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.796701705000000, 0.431649890000000, 0.947888440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.296701705000000, 0.931649890000000, 0.947888440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.796701705000000, 0.931649890000000, 0.947888440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.438339350000000, 0.297638715000000, 0.557206880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.938339350000000, 0.297638715000000, 0.557206880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.438339350000000, 0.797638715000000, 0.557206880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.938339350000000, 0.797638715000000, 0.557206880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.202361285000000, 0.140700640000000, 0.890540210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.702361285000000, 0.140700640000000, 0.890540210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.202361285000000, 0.640700640000000, 0.890540210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.702361285000000, 0.640700640000000, 0.890540210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.359299360000000, 0.061660650000000, 0.223873550000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.859299360000000, 0.061660650000000, 0.223873550000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.359299360000000, 0.561660650000000, 0.223873550000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.859299360000000, 0.561660650000000, 0.223873550000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.061660650000000, 0.359299360000000, 0.776126450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.561660650000000, 0.359299360000000, 0.776126450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.061660650000000, 0.859299360000000, 0.776126450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.561660650000000, 0.859299360000000, 0.776126450000000 ] mass: 15.999400 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.232833110000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.732833110000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.232833110000000, 0.500000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.732833110000000, 0.500000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.267166890000000, 0.267166890000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.767166890000000, 0.267166890000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.267166890000000, 0.767166890000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.767166890000000, 0.767166890000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.000000000000000, 0.232833110000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.500000000000000, 0.232833110000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.000000000000000, 0.732833110000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.500000000000000, 0.732833110000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 69born_effective_charge:- # 1 (B) - [ 2.509225030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.175798980000000, -0.437475320000000 ] - [ -0.000000000000000, 0.379906900000000, 2.990123580000000 ]- # 2 (B) - [ 3.009155492500000, 0.288634986702227, 0.378864740125990 ] - [ 0.288634987498711, 2.675868517500000, 0.218737660000000 ] - [ -0.329009026926942, -0.189953450000000, 2.990123580000000 ]- # 3 (B) - [ 3.009155492500000, -0.288634986702227, -0.378864740125990 ] - [ -0.288634987498711, 2.675868517500000, 0.218737660000000 ] - [ 0.329009026926942, -0.189953450000000, 2.990123580000000 ]- # 4 (O) - [ -1.376597000000000, -0.577479300000000, 0.529475700000000 ] - [ -0.635427460000000, -1.933377960000000, 0.693422890000000 ] - [ 0.600481380000000, 0.658756710000000, -1.753086060000000 ]- # 5 (O) - [ -2.299593010000000, -0.089693130000000, 0.878037300000000 ] - [ -0.000332320000000, -0.990423100000000, 0.059243920000000 ] - [ 0.875432310000000, 0.180106090000000, -1.732825430000000 ]- # 6 (O) - [ -1.356697740896951, 0.544713156682247, -0.490325389668983 ] - [ 0.634073968432883, -1.933318369103049, 0.730780648319459 ] - [ -0.593692604531494, 0.668093573707646, -1.732825430000000 ]- # 7 (O) - [ -1.268978686743683, 0.573293996204006, 0.335783987477056 ] - [ 0.515345839379551, -2.040996273256316, -0.805250852519215 ] - [ 0.270259356560602, -0.849410483862026, -1.753086060000000 ]- # 8 (O) - [ -1.268978686743683, -0.573293996204006, -0.335783987477056 ] - [ -0.515345839379551, -2.040996273256316, -0.805250852519215 ] - [ -0.270259356560602, -0.849410483862026, -1.753086060000000 ]- # 9 (O) - [ -2.319386753256317, 0.091107541165813, -0.865259687477056 ] - [ 0.033159383010769, -0.990588206743683, 0.111827962519215 ] - [ -0.870740736560602, 0.190653773862026, -1.753086060000000 ]- # 10 (O) - [ -2.319386753256317, -0.091107541165813, 0.865259687477056 ] - [ -0.033159383010769, -0.990588206743683, 0.111827962519215 ] - [ 0.870740736560602, 0.190653773862026, -1.753086060000000 ]- # 11 (O) - [ -1.376597000000000, 0.577479300000000, -0.529475700000000 ] - [ 0.635427460000000, -1.933377960000000, 0.693422890000000 ] - [ -0.600481380000000, 0.658756710000000, -1.753086060000000 ]- # 12 (O) - [ -2.299593010000000, 0.089693130000000, -0.878037300000000 ] - [ 0.000332320000000, -0.990423100000000, 0.059243920000000 ] - [ -0.875432310000000, 0.180106090000000, -1.732825430000000 ]- # 13 (O) - [ -1.278733414103049, 0.589061241683622, 0.387711910331017 ] - [ 0.499700433061622, -2.011282695896951, -0.790024568319459 ] - [ 0.281739705468506, -0.848199663707646, -1.732825430000000 ]- # 14 (O) - [ -1.356697740896951, -0.544713156682247, 0.490325389668983 ] - [ -0.634073968432883, -1.933318369103049, 0.730780648319459 ] - [ 0.593692604531494, 0.668093573707646, -1.732825430000000 ]- # 15 (O) - [ -1.278733414103049, -0.589061241683622, -0.387711910331017 ] - [ -0.499700433061622, -2.011282695896951, -0.790024568319459 ] - [ -0.281739705468506, -0.848199663707646, -1.732825430000000 ]- # 16 (P) - [ 3.472156550000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.042801590000000, -0.412287390000000 ] - [ -0.000000000000000, 0.320177480000000, 3.981699410000000 ]- # 17 (P) - [ 3.900140330000000, -0.247096550250864, -0.357051352907343 ] - [ -0.247096550932723, 3.614817810000000, 0.206143695000000 ] - [ 0.277281831782262, -0.160088740000000, 3.981699410000000 ]- # 18 (P) - [ 3.900140330000000, 0.247096550250864, 0.357051352907343 ] - [ 0.247096550932723, 3.614817810000000, 0.206143695000000 ] - [ -0.277281831782262, -0.160088740000000, 3.981699410000000 ]dielectric_constant: - [ 2.801810770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.801810770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.860164080000000 ]displacements:- atom: 1 displacement: [ -0.0050000000051740, 0.0086602540348572, 0.0000000000000000 ] forces: - [ 0.1435153000000000, -0.2649883200000000, -0.0150107400000000 ] - [ -0.0052699200000000, -0.0034059300000000, 0.0004972100000000 ] - [ -0.0131208100000000, 0.0175189700000000, -0.0041701900000000 ] - [ 0.0051218300000000, 0.0069937500000000, -0.0020935300000000 ] - [ -0.0126145300000000, 0.0008924100000000, 0.0051068500000000 ] - [ 0.0085030400000000, -0.0079025100000000, 0.0090388000000000 ] - [ 0.0084725500000000, -0.0006287200000000, -0.0045408800000000 ] - [ -0.0046044000000000, 0.0032204000000000, -0.0057776000000000 ] - [ 0.0026159100000000, 0.0017535700000000, -0.0040861300000000 ] - 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