# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d714e300-5c16-4d10-89d1-a26d0ed65722/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 LaSiBO5 / P3_121 (152) / materials id 6267](https://mdr.nims.go.jp/datasets/22c58b7e-c430-4c7f-990b-fefdb9664814) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.813057660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.406528830000000, 5.900281010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.780026190000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.109134350000000, 0.666666670000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.890865650000000, 0.890865650000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.109134350000000, 0.000000000000000, 0.333333330000000 ] mass: 10.811000 - symbol: O # 4 coordinates: [ 0.530426650000000, 0.137193610000000, 0.000747690000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.606766970000000, 0.469573350000000, 0.667414360000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.862806390000000, 0.393233030000000, 0.334081030000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.040309030000000, 0.000000000000000, 0.833333330000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.959690970000000, 0.959690970000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.040309030000000, 0.166666670000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.191326220000000, 0.345885420000000, 0.638617000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.154559200000000, 0.808673780000000, 0.305283660000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.654114580000000, 0.845440800000000, 0.971950330000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.845440800000000, 0.654114580000000, 0.028049670000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.345885420000000, 0.191326220000000, 0.361383000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.808673780000000, 0.154559200000000, 0.694716340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.469573350000000, 0.606766970000000, 0.332585640000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.137193610000000, 0.530426650000000, 0.999252310000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.393233030000000, 0.862806390000000, 0.665918970000000 ] mass: 15.999400 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.580967850000000, 0.166666670000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.419032150000000, 0.419032150000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.580967850000000, 0.000000000000000, 0.833333330000000 ] mass: 28.085500 - symbol: La # 22 coordinates: [ 0.000000000000000, 0.601281780000000, 0.666666670000000 ] mass: 138.905470 - symbol: La # 23 coordinates: [ 0.398718220000000, 0.398718220000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 24 coordinates: [ 0.601281780000000, 0.000000000000000, 0.333333330000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.146776975904824, 0.084741726563969, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169483453127938, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.147492055631720 ] # c*unit_cell: lattice: - [ 6.813057660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.406528830000000, 5.900281010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.780026190000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.109134350000000, 0.666666670000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.890865650000000, 0.890865650000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.109134350000000, 0.000000000000000, 0.333333330000000 ] mass: 10.811000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.530426650000000, 0.137193610000000, 0.000747690000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.606766970000000, 0.469573350000000, 0.667414360000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.862806390000000, 0.393233030000000, 0.334081030000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.040309030000000, 0.000000000000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.959690970000000, 0.959690970000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.040309030000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.191326220000000, 0.345885420000000, 0.638617000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.154559200000000, 0.808673780000000, 0.305283660000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.654114580000000, 0.845440800000000, 0.971950330000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.845440800000000, 0.654114580000000, 0.028049670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.345885420000000, 0.191326220000000, 0.361383000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.808673780000000, 0.154559200000000, 0.694716340000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.469573350000000, 0.606766970000000, 0.332585640000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.137193610000000, 0.530426650000000, 0.999252310000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.393233030000000, 0.862806390000000, 0.665918970000000 ] mass: 15.999400 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.580967850000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.419032150000000, 0.419032150000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.580967850000000, 0.000000000000000, 0.833333330000000 ] mass: 28.085500 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.000000000000000, 0.601281780000000, 0.666666670000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.398718220000000, 0.398718220000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 23 - symbol: La # 24 coordinates: [ 0.601281780000000, 0.000000000000000, 0.333333330000000 ] mass: 138.905470 reduced_to: 24supercell: lattice: - [ 6.813057660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.406528830000000, 5.900281010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.560052380000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.109134350000000, 0.333333335000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.109134350000000, 0.833333335000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.890865650000000, 0.890865650000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.890865650000000, 0.890865650000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 5 coordinates: [ 0.109134350000000, 0.000000000000000, 0.166666665000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.109134350000000, 0.000000000000000, 0.666666665000000 ] mass: 10.811000 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.530426650000000, 0.137193610000000, 0.000373845000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.530426650000000, 0.137193610000000, 0.500373845000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.606766970000000, 0.469573350000000, 0.333707180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.606766970000000, 0.469573350000000, 0.833707180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.862806390000000, 0.393233030000000, 0.167040515000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.862806390000000, 0.393233030000000, 0.667040515000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.040309030000000, 0.000000000000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.040309030000000, 0.000000000000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.959690970000000, 0.959690970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.959690970000000, 0.959690970000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.040309030000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.040309030000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.191326220000000, 0.345885420000000, 0.319308500000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.191326220000000, 0.345885420000000, 0.819308500000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.154559200000000, 0.808673780000000, 0.152641830000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.154559200000000, 0.808673780000000, 0.652641830000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.654114580000000, 0.845440800000000, 0.485975165000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.654114580000000, 0.845440800000000, 0.985975165000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.845440800000000, 0.654114580000000, 0.014024835000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.845440800000000, 0.654114580000000, 0.514024835000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.345885420000000, 0.191326220000000, 0.180691500000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.345885420000000, 0.191326220000000, 0.680691500000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.808673780000000, 0.154559200000000, 0.347358170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.808673780000000, 0.154559200000000, 0.847358170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.469573350000000, 0.606766970000000, 0.166292820000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.469573350000000, 0.606766970000000, 0.666292820000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.137193610000000, 0.530426650000000, 0.499626155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.137193610000000, 0.530426650000000, 0.999626155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.393233030000000, 0.862806390000000, 0.332959485000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.393233030000000, 0.862806390000000, 0.832959485000000 ] mass: 15.999400 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.580967850000000, 0.083333335000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.000000000000000, 0.580967850000000, 0.583333335000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.419032150000000, 0.419032150000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.419032150000000, 0.419032150000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.580967850000000, 0.000000000000000, 0.416666665000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.580967850000000, 0.000000000000000, 0.916666665000000 ] mass: 28.085500 reduced_to: 41 - symbol: La # 43 coordinates: [ 0.000000000000000, 0.601281780000000, 0.333333335000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 44 coordinates: [ 0.000000000000000, 0.601281780000000, 0.833333335000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 45 coordinates: [ 0.398718220000000, 0.398718220000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 46 coordinates: [ 0.398718220000000, 0.398718220000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 47 coordinates: [ 0.601281780000000, 0.000000000000000, 0.166666665000000 ] mass: 138.905470 reduced_to: 47 - symbol: La # 48 coordinates: [ 0.601281780000000, 0.000000000000000, 0.666666665000000 ] mass: 138.905470 reduced_to: 47born_effective_charge:- # 1 (B) - [ 2.442581400000000, -0.029663280000000, -0.168409480000000 ] - [ -0.029663280000000, 2.476833610000000, -0.097231260000000 ] - [ -0.040705290000000, -0.023501210000000, 2.460441600000000 ]- # 2 (B) - [ 2.442581403460429, 0.029663281987743, 0.168409481187582 ] - [ 0.029663282008017, 2.476833606539571, -0.097231257943048 ] - [ 0.040705289883150, -0.023501210202389, 2.460441600000000 ]- # 3 (B) - [ 2.493959711539571, -0.000000002002948, -0.000000001187582 ] - [ -0.000000001992811, 2.425455298460429, 0.194462517943048 ] - [ 0.000000000116850, 0.047002420202389, 2.460441600000000 ]- # 4 (O) - [ -2.104717790000000, 0.820546890000000, 0.095667850000000 ] - [ 0.837430530000000, -1.938734610000000, -0.168891610000000 ] - [ 0.080800990000000, -0.151196180000000, -2.166966120000000 ]- # 5 (O) - [ -2.698155687309242, -0.494809000013548, -0.194098349721062 ] - [ -0.477925360463050, -1.345296712690758, 0.001595016560404 ] - [ -0.171340227857538, 0.005622380021024, -2.166966120000000 ]- # 6 (O) - [ -1.262305122690758, -0.351063349557184, 0.098430499721062 ] - [ -0.334179709957563, -2.781147277309242, 0.167296593439596 ] - [ 0.090539237857538, 0.145573799978976, -2.166966120000000 ]- # 7 (O) - [ -1.410067730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.890307280000000, 0.457019420000000 ] - [ -0.000000000000000, 0.434518020000000, -2.303087220000000 ]- # 8 (O) - [ -1.770247392500000, 0.207949825065472, 0.395790427675202 ] - [ 0.207949825136535, -1.530127617500000, -0.228509710000000 ] - [ 0.376303643786413, -0.217259010000000, -2.303087220000000 ]- # 9 (O) - [ -1.770247392500000, -0.207949825065472, -0.395790427675202 ] - [ -0.207949825136535, -1.530127617500000, -0.228509710000000 ] - [ -0.376303643786413, -0.217259010000000, -2.303087220000000 ]- # 10 (O) - [ -2.097836390000000, -0.360080930000000, 0.321586290000000 ] - [ -0.317858930000000, -2.067834040000000, 0.164225960000000 ] - [ 0.289013870000000, 0.185233590000000, -1.688372310000000 ]- # 11 (O) - [ -1.781778056997843, 0.135382566284137, -0.018569291703414 ] - [ 0.177604566453453, -2.383892373002157, -0.360614876696376 ] - [ 0.015910059601601, -0.342910148423286, -1.688372310000000 ]- # 12 (O) - [ -2.368891198002157, 0.161365363552928, -0.303016998296586 ] - [ 0.203587363731125, -1.796779231997843, 0.196388916696376 ] - [ -0.304923929601601, 0.157676558423286, -1.688372310000000 ]- # 13 (O) - [ -2.097836390000000, 0.360080930000000, -0.321586290000000 ] - [ 0.317858930000000, -2.067834040000000, 0.164225960000000 ] - [ -0.289013870000000, 0.185233590000000, -1.688372310000000 ]- # 14 (O) - [ -1.781778056997843, -0.135382566284137, 0.018569291703414 ] - [ -0.177604566453453, -2.383892373002157, -0.360614876696376 ] - [ -0.015910059601601, -0.342910148423286, -1.688372310000000 ]- # 15 (O) - [ -2.368891198002157, -0.161365363552928, 0.303016998296586 ] - [ -0.203587363731125, -1.796779231997843, 0.196388916696376 ] - [ 0.304923929601601, 0.157676558423286, -1.688372310000000 ]- # 16 (O) - [ -1.262305122690758, 0.351063349557184, -0.098430499721062 ] - [ 0.334179709957563, -2.781147277309242, 0.167296593439596 ] - [ -0.090539237857538, 0.145573799978976, -2.166966120000000 ]- # 17 (O) - [ -2.698155687309242, 0.494809000013548, 0.194098349721062 ] - [ 0.477925360463050, -1.345296712690758, 0.001595016560404 ] - [ 0.171340227857538, 0.005622380021024, -2.166966120000000 ]- # 18 (O) - [ -2.104717790000000, -0.820546890000000, -0.095667850000000 ] - [ -0.837430530000000, -1.938734610000000, -0.168891610000000 ] - [ -0.080800990000000, -0.151196180000000, -2.166966120000000 ]- # 19 (Si) - [ 3.000632820000000, -0.127426850000000, -0.203111360000000 ] - [ -0.127426850000000, 3.147772670000000, -0.117266400000000 ] - [ -0.100308650000000, -0.057913220000000, 3.579287140000000 ]- # 20 (Si) - [ 3.000632818275771, 0.127426848960970, 0.203111361392995 ] - [ 0.127426849048062, 3.147772671724229, -0.117266397587262 ] - [ 0.100308644743527, -0.057913229104479, 3.579287140000000 ]- # 21 (Si) - [ 3.221342596724229, 0.000000000973711, -0.000000001392995 ] - [ 0.000000001017257, 2.927062893275771, 0.234532797587262 ] - [ 0.000000005256473, 0.115826449104479, 3.579287140000000 ]- # 22 (La) - [ 4.508950540000000, 0.317918700000000, 0.147743100000000 ] - [ 0.317918700000000, 4.141849640000000, 0.085299520000000 ] - [ 0.136874710000000, 0.079024650000000, 3.974035330000000 ]- # 23 (La) - [ 4.508950535538124, -0.317918702467421, -0.147743101237997 ] - [ -0.317918702684709, 4.141849644461876, 0.085299517855727 ] - [ -0.136874709436868, 0.079024650975374, 3.974035330000000 ]- # 24 (La) - [ 3.958299194461876, 0.000000002630387, 0.000000001237997 ] - [ 0.000000002521743, 4.692500985538124, -0.170599037855727 ] - [ -0.000000000563132, -0.158049300975374, 3.974035330000000 ]dielectric_constant: - [ 3.522260000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.522260000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.555894580000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2798539900000000, 0.0057641400000000, -0.0035066700000000 ] - [ -0.0002957400000000, 0.0002815200000000, 0.0000608500000000 ] - [ -0.0003457100000000, -0.0010554200000000, -0.0012881200000000 ] - [ -0.0164827400000000, -0.0064467200000000, 0.0097342400000000 ] - [ 0.0064270000000000, -0.0069428700000000, -0.0134780600000000 ] - [ 0.0021329900000000, -0.0003705800000000, 0.0014974700000000 ] - [ -0.0009439900000000, 0.0008895600000000, -0.0011116200000000 ] - [ -0.0108269600000000, 0.0004317000000000, 0.0091605800000000 ] - [ -0.0068457400000000, -0.0002998100000000, -0.0014766100000000 ] - [ 0.0001478000000000, -0.0001047400000000, -0.0001095000000000 ] - [ -0.0000888300000000, 0.0036329600000000, -0.0040166300000000 ] - [ -0.0003506900000000, 0.0005873300000000, -0.0001446400000000 ] - 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