# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b624d6d-4526-4728-a16c-efcb5fca271d/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 NaCaAlF6 / P321 (150) / materials id 17944](https://mdr.nims.go.jp/datasets/c4639ff0-27ea-4e2f-947c-fdde4558beff) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.940748030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.470374000000000, 7.742914920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.045117160000000 ] # c points: - symbol: F # 1 coordinates: [ 0.747168360000000, 0.222638290000000, 0.707321750000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.475469940000000, 0.252831640000000, 0.707321750000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.777361710000000, 0.524530060000000, 0.707321750000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.252831640000000, 0.475469940000000, 0.292678250000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.524530060000000, 0.777361710000000, 0.292678250000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.222638290000000, 0.747168360000000, 0.292678250000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.445210450000000, 0.587686540000000, 0.711383870000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.142476090000000, 0.554789550000000, 0.711383870000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.412313460000000, 0.857523910000000, 0.711383870000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.889986580000000, 0.084387560000000, 0.201247300000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.194400990000000, 0.110013420000000, 0.201247300000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.915612440000000, 0.805599010000000, 0.201247300000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.110013420000000, 0.194400990000000, 0.798752700000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.805599010000000, 0.915612440000000, 0.798752700000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.084387560000000, 0.889986580000000, 0.798752700000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.587686540000000, 0.445210450000000, 0.288616130000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.857523910000000, 0.412313460000000, 0.288616130000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.554789550000000, 0.142476090000000, 0.288616130000000 ] mass: 18.998403 - symbol: Na # 19 coordinates: [ 0.288268060000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.288268060000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.711731940000000, 0.711731940000000, 0.500000000000000 ] mass: 22.989769 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498462230000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.501537770000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Ca # 25 coordinates: [ 0.370572730000000, 0.370572730000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 26 coordinates: [ 0.629427270000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.629427270000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.111847464736125, 0.064575163680384, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129150327794122, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198211452437311 ] # c*unit_cell: lattice: - [ 8.940748030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.470374000000000, 7.742914920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.045117160000000 ] # c points: - symbol: F # 1 coordinates: [ 0.747168360000000, 0.222638290000000, 0.707321750000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.475469940000000, 0.252831640000000, 0.707321750000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.777361710000000, 0.524530060000000, 0.707321750000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.252831640000000, 0.475469940000000, 0.292678250000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.524530060000000, 0.777361710000000, 0.292678250000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.222638290000000, 0.747168360000000, 0.292678250000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.445210450000000, 0.587686540000000, 0.711383870000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.142476090000000, 0.554789550000000, 0.711383870000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.412313460000000, 0.857523910000000, 0.711383870000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.889986580000000, 0.084387560000000, 0.201247300000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.194400990000000, 0.110013420000000, 0.201247300000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.915612440000000, 0.805599010000000, 0.201247300000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.110013420000000, 0.194400990000000, 0.798752700000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.805599010000000, 0.915612440000000, 0.798752700000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.084387560000000, 0.889986580000000, 0.798752700000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.587686540000000, 0.445210450000000, 0.288616130000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.857523910000000, 0.412313460000000, 0.288616130000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.554789550000000, 0.142476090000000, 0.288616130000000 ] mass: 18.998403 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.288268060000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.288268060000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.711731940000000, 0.711731940000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498462230000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.501537770000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 24 - symbol: Ca # 25 coordinates: [ 0.370572730000000, 0.370572730000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.629427270000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 26 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.629427270000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 27supercell: lattice: - [ 8.940748030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.470374000000000, 7.742914920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.090234320000000 ] # c points: - symbol: F # 1 coordinates: [ 0.747168360000000, 0.222638290000000, 0.353660875000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.747168360000000, 0.222638290000000, 0.853660875000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.475469940000000, 0.252831640000000, 0.353660875000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.475469940000000, 0.252831640000000, 0.853660875000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.777361710000000, 0.524530060000000, 0.353660875000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.777361710000000, 0.524530060000000, 0.853660875000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.252831640000000, 0.475469940000000, 0.146339125000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.252831640000000, 0.475469940000000, 0.646339125000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.524530060000000, 0.777361710000000, 0.146339125000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.524530060000000, 0.777361710000000, 0.646339125000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.222638290000000, 0.747168360000000, 0.146339125000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.222638290000000, 0.747168360000000, 0.646339125000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.445210450000000, 0.587686540000000, 0.355691935000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.445210450000000, 0.587686540000000, 0.855691935000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.142476090000000, 0.554789550000000, 0.355691935000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.142476090000000, 0.554789550000000, 0.855691935000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.412313460000000, 0.857523910000000, 0.355691935000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.412313460000000, 0.857523910000000, 0.855691935000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.889986580000000, 0.084387560000000, 0.100623650000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.889986580000000, 0.084387560000000, 0.600623650000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.194400990000000, 0.110013420000000, 0.100623650000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.194400990000000, 0.110013420000000, 0.600623650000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.915612440000000, 0.805599010000000, 0.100623650000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.915612440000000, 0.805599010000000, 0.600623650000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.110013420000000, 0.194400990000000, 0.399376350000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.110013420000000, 0.194400990000000, 0.899376350000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.805599010000000, 0.915612440000000, 0.399376350000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.805599010000000, 0.915612440000000, 0.899376350000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.084387560000000, 0.889986580000000, 0.399376350000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.084387560000000, 0.889986580000000, 0.899376350000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.587686540000000, 0.445210450000000, 0.144308065000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.587686540000000, 0.445210450000000, 0.644308065000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.857523910000000, 0.412313460000000, 0.144308065000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.857523910000000, 0.412313460000000, 0.644308065000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.554789550000000, 0.142476090000000, 0.144308065000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.554789550000000, 0.142476090000000, 0.644308065000000 ] mass: 18.998403 reduced_to: 35 - symbol: Na # 37 coordinates: [ 0.288268060000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.288268060000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.000000000000000, 0.288268060000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.000000000000000, 0.288268060000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 41 coordinates: [ 0.711731940000000, 0.711731940000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.711731940000000, 0.711731940000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249231115000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749231115000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250768885000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750768885000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 47 - symbol: Al # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 47 - symbol: Ca # 49 coordinates: [ 0.370572730000000, 0.370572730000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.370572730000000, 0.370572730000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.629427270000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 51 - symbol: Ca # 52 coordinates: [ 0.629427270000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 51 - symbol: Ca # 53 coordinates: [ 0.000000000000000, 0.629427270000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.000000000000000, 0.629427270000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 53born_effective_charge:- # 1 (F) - [ -0.946525650000000, 0.127247880000000, -0.143296190000000 ] - [ 0.127473230000000, -1.086816480000000, 0.321661090000000 ] - [ -0.145231080000000, 0.310559940000000, -1.077235630000000 ]- # 2 (F) - [ -1.162041248570377, -0.003045241520876, 0.350214770007283 ] - [ -0.002819890780619, -0.871300881429623, -0.036732404689005 ] - [ 0.341568337779230, -0.029506164825657, -1.077235630000000 ]- # 3 (F) - [ -0.941446296430278, -0.124540663747728, -0.206918580007283 ] - [ -0.124315313950531, -1.091895833569722, -0.284928685310995 ] - [ -0.196337257779230, -0.281053775174343, -1.077235630000000 ]- # 4 (F) - [ -0.941446295947744, 0.124540663747728, 0.206918580007283 ] - [ 0.124315313367613, -1.091895834052256, -0.284928686112703 ] - [ 0.196337256690285, -0.281053775174343, -1.077235630000000 ]- # 5 (F) - [ -0.946525650493023, -0.127247880000000, 0.143296190000000 ] - [ -0.127473230543558, -1.086816479506977, 0.321661089444797 ] - [ 0.145231081203268, 0.310559940000000, -1.077235630000000 ]- # 6 (F) - [ -1.162041248558578, 0.003045241520876, -0.350214770007283 ] - [ 0.002819891907096, -0.871300881441422, -0.036732403332095 ] - [ -0.341568337893552, -0.029506164825657, -1.077235630000000 ]- # 7 (F) - [ -0.996987470000000, 0.137393430000000, -0.183932390000000 ] - [ 0.173052250000000, -1.042281940000000, 0.301821140000000 ] - [ -0.192786130000000, 0.276295190000000, -1.075726040000000 ]- # 8 (F) - [ -1.165385245233763, -0.075827749373578, 0.353350969235543 ] - [ -0.040168928876193, -0.873884164766238, 0.008379551870343 ] - [ 0.335671718893900, 0.028810091480120, -1.075726040000000 ]- # 9 (F) - [ -0.896531399869858, -0.115053910569253, -0.169418579235543 ] - [ -0.079395091142074, -1.142738010130142, -0.310200691870343 ] - [ -0.142885588893900, -0.305105281480120, -1.075726040000000 ]- # 10 (F) - [ -1.252776130000000, 0.035932070000000, 0.065644340000000 ] - [ 0.004627990000000, -0.844047450000000, -0.140491010000000 ] - [ 0.044951450000000, -0.147054560000000, -0.904403600000000 ]- # 11 (F) - [ -0.963792641128957, -0.171472684467181, -0.154490953508957 ] - [ -0.202776765737694, -1.133030938871043, 0.013395839160367 ] - [ -0.149828709824070, 0.034598182130495, -0.904403600000000 ]- # 12 (F) - [ -0.928666598780077, 0.182496735659947, 0.088846613508957 ] - [ 0.151192654510777, -1.168156981219923, 0.127095170839633 ] - [ 0.104877259824070, 0.112456377869505, -0.904403600000000 ]- # 13 (F) - [ -0.928666599487163, -0.182496735659948, -0.088846613508957 ] - [ -0.151192655438685, -1.168156980512837, 0.127095171183870 ] - [ -0.104877259388357, 0.112456377869505, -0.904403600000000 ]- # 14 (F) - [ -1.252776130139219, -0.035932070000000, -0.065644340000000 ] - [ -0.004627988416377, -0.844047449860781, -0.140491009745660 ] - [ -0.044951450569764, -0.147054560000000, -0.904403600000000 ]- # 15 (F) - [ -0.963792640464584, 0.171472684467181, 0.154490953508957 ] - [ 0.202776765081979, -1.133030939535416, 0.013395838561791 ] - [ 0.149828709958121, 0.034598182130495, -0.904403600000000 ]- # 16 (F) - [ -1.165385244939967, 0.075827749373579, -0.353350969235543 ] - [ 0.040168930005617, -0.873884165060033, 0.008379553239405 ] - [ -0.335671718782275, 0.028810091480120, -1.075726040000000 ]- # 17 (F) - [ -0.996987470532332, -0.137393430000000, 0.183932390000000 ] - [ -0.173052250175494, -1.042281939467668, 0.301821139287352 ] - [ 0.192786131070508, 0.276295190000000, -1.075726040000000 ]- # 18 (F) - [ -0.896531399424080, 0.115053910569253, 0.169418579235543 ] - [ 0.079395090188144, -1.142738010575920, -0.310200692526757 ] - [ 0.142885587711767, -0.305105281480120, -1.075726040000000 ]- # 19 (Na) - [ 1.068322650000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.068963320000000, -0.006079370000000 ] - [ 0.000000000000000, -0.013855330000000, 1.030782200000000 ]- # 20 (Na) - [ 1.068803152500000, 0.000277418248551, 0.005264888857090 ] - [ 0.000277418246891, 1.068482817500000, 0.003039684989801 ] - [ 0.011999067762180, 0.006927665023245, 1.030782200000000 ]- # 21 (Na) - [ 1.068803152500000, -0.000277418246689, -0.005264888857090 ] - [ -0.000277418248753, 1.068482817500000, 0.003039685010199 ] - [ -0.011999067762180, 0.006927664976755, 1.030782200000000 ]- # 22 (Al) - [ 2.765591830000000, -0.023435930000000, 0.000000000000000 ] - [ 0.023435930000000, 2.765591830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.900863670000000 ]- # 23 (Al) - [ 2.765591830030081, 0.023435929947897, 0.000000000000000 ] - 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