# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/592f7d84-fe34-4a9a-849c-fcb80941117d/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 GaAsO4 / P3_121 (152) / materials id 3996](https://mdr.nims.go.jp/datasets/23bc73de-fbe0-48c8-8d98-529972c0b1e4) ## 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: - [ 5.003868980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.501934490000000, 4.333477660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.461578290000000 ] # c points: - symbol: O # 1 coordinates: [ 0.296512260000000, 0.396553910000000, 0.128737270000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.603446090000000, 0.899958350000000, 0.462070600000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.100041650000000, 0.703487740000000, 0.795403930000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.899958350000000, 0.603446090000000, 0.537929400000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.703487740000000, 0.100041650000000, 0.204596070000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.396553910000000, 0.296512260000000, 0.871262730000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.396298720000000, 0.317869500000000, 0.382401540000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.682130500000000, 0.078429220000000, 0.715734870000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.921570780000000, 0.603701280000000, 0.049068200000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.078429220000000, 0.682130500000000, 0.284265130000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.603701280000000, 0.921570780000000, 0.950931800000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.317869500000000, 0.396298720000000, 0.617598460000000 ] mass: 15.999400 - symbol: Ga # 13 coordinates: [ 0.451237540000000, 0.000000000000000, 0.333333330000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.451237540000000, 0.666666670000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.548762460000000, 0.548762460000000, 0.000000000000000 ] mass: 69.723000 - symbol: As # 16 coordinates: [ 0.449628560000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.449628560000000, 0.166666670000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.550371440000000, 0.550371440000000, 0.500000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.199845360459458, 0.115380772494856, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.230761544989712, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087248018963713 ] # c*unit_cell: lattice: - [ 5.003868980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.501934490000000, 4.333477660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.461578290000000 ] # c points: - symbol: O # 1 coordinates: [ 0.296512260000000, 0.396553910000000, 0.128737270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.603446090000000, 0.899958350000000, 0.462070600000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.100041650000000, 0.703487740000000, 0.795403930000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.899958350000000, 0.603446090000000, 0.537929400000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.703487740000000, 0.100041650000000, 0.204596070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.396553910000000, 0.296512260000000, 0.871262730000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.396298720000000, 0.317869500000000, 0.382401540000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.682130500000000, 0.078429220000000, 0.715734870000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.921570780000000, 0.603701280000000, 0.049068200000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.078429220000000, 0.682130500000000, 0.284265130000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.603701280000000, 0.921570780000000, 0.950931800000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.317869500000000, 0.396298720000000, 0.617598460000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.451237540000000, 0.000000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.451237540000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.548762460000000, 0.548762460000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.449628560000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.449628560000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.550371440000000, 0.550371440000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 18supercell: lattice: - [ 10.007737960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.003868980000000, 8.666955320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.461578290000000 ] # c points: - symbol: O # 1 coordinates: [ 0.148256130000000, 0.198276955000000, 0.128737270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.648256130000000, 0.198276955000000, 0.128737270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.148256130000000, 0.698276955000000, 0.128737270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.648256130000000, 0.698276955000000, 0.128737270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.301723045000000, 0.449979175000000, 0.462070600000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.801723045000000, 0.449979175000000, 0.462070600000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.301723045000000, 0.949979175000000, 0.462070600000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.801723045000000, 0.949979175000000, 0.462070600000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.050020825000000, 0.351743870000000, 0.795403930000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.550020825000000, 0.351743870000000, 0.795403930000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.050020825000000, 0.851743870000000, 0.795403930000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.550020825000000, 0.851743870000000, 0.795403930000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.449979175000000, 0.301723045000000, 0.537929400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.949979175000000, 0.301723045000000, 0.537929400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.449979175000000, 0.801723045000000, 0.537929400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.949979175000000, 0.801723045000000, 0.537929400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.351743870000000, 0.050020825000000, 0.204596070000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.851743870000000, 0.050020825000000, 0.204596070000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.351743870000000, 0.550020825000000, 0.204596070000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.851743870000000, 0.550020825000000, 0.204596070000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.198276955000000, 0.148256130000000, 0.871262730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.698276955000000, 0.148256130000000, 0.871262730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.198276955000000, 0.648256130000000, 0.871262730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.698276955000000, 0.648256130000000, 0.871262730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.198149360000000, 0.158934750000000, 0.382401540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.698149360000000, 0.158934750000000, 0.382401540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.198149360000000, 0.658934750000000, 0.382401540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.698149360000000, 0.658934750000000, 0.382401540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.341065250000000, 0.039214610000000, 0.715734870000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.841065250000000, 0.039214610000000, 0.715734870000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.341065250000000, 0.539214610000000, 0.715734870000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.841065250000000, 0.539214610000000, 0.715734870000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.460785390000000, 0.301850640000000, 0.049068200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.960785390000000, 0.301850640000000, 0.049068200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.460785390000000, 0.801850640000000, 0.049068200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.960785390000000, 0.801850640000000, 0.049068200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.039214610000000, 0.341065250000000, 0.284265130000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.539214610000000, 0.341065250000000, 0.284265130000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.039214610000000, 0.841065250000000, 0.284265130000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.539214610000000, 0.841065250000000, 0.284265130000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.301850640000000, 0.460785390000000, 0.950931800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.801850640000000, 0.460785390000000, 0.950931800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.301850640000000, 0.960785390000000, 0.950931800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.801850640000000, 0.960785390000000, 0.950931800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.158934750000000, 0.198149360000000, 0.617598460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.658934750000000, 0.198149360000000, 0.617598460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.158934750000000, 0.698149360000000, 0.617598460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.658934750000000, 0.698149360000000, 0.617598460000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ga # 49 coordinates: [ 0.225618770000000, 0.000000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.725618770000000, 0.000000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.225618770000000, 0.500000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.725618770000000, 0.500000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.000000000000000, 0.225618770000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.500000000000000, 0.225618770000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.000000000000000, 0.725618770000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 56 coordinates: [ 0.500000000000000, 0.725618770000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 57 coordinates: [ 0.274381230000000, 0.274381230000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.774381230000000, 0.274381230000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.274381230000000, 0.774381230000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.774381230000000, 0.774381230000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.224814280000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.724814280000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.224814280000000, 0.500000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.724814280000000, 0.500000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.000000000000000, 0.224814280000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.500000000000000, 0.224814280000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.000000000000000, 0.724814280000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.500000000000000, 0.724814280000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.275185720000000, 0.275185720000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.775185720000000, 0.275185720000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.275185720000000, 0.775185720000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.775185720000000, 0.775185720000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 69born_effective_charge:- # 1 (O) - [ -2.283785160000000, -0.066049340000000, 0.700120020000000 ] - [ -0.041103360000000, -1.010165240000000, 0.046820910000000 ] - [ 0.736644090000000, 0.166063230000000, -1.638627880000000 ]- # 2 (O) - [ -1.374968700126813, 0.565808788607615, -0.390608107545486 ] - [ 0.590754766825521, -1.918981699873186, 0.582911267163034 ] - [ -0.512137020611690, 0.554920881387311, -1.638627880000000 ]- # 3 (O) - [ -1.282171739873186, -0.537178418433723, -0.309511912454514 ] - [ -0.512232437104950, -2.011778660126813, -0.629732177163034 ] - [ -0.224507069388310, -0.720984111387311, -1.638627880000000 ]- # 4 (O) - [ -2.283785160000000, 0.066049340000000, -0.700120020000000 ] - [ 0.041103360000000, -1.010165240000000, 0.046820910000000 ] - [ -0.736644090000000, 0.166063230000000, -1.638627880000000 ]- # 5 (O) - [ -1.374968700126813, -0.565808788607615, 0.390608107545486 ] - [ -0.590754766825521, -1.918981699873186, 0.582911267163034 ] - [ 0.512137020611690, 0.554920881387311, -1.638627880000000 ]- # 6 (O) - [ -1.282171739873186, 0.537178418433723, 0.309511912454514 ] - [ 0.512232437104950, -2.011778660126813, -0.629732177163034 ] - [ 0.224507069388310, -0.720984111387311, -1.638627880000000 ]- # 7 (O) - [ -1.205199650000000, 0.462547990000000, 0.300284940000000 ] - [ 0.333443270000000, -1.930796640000000, -0.757860750000000 ] - [ 0.129351580000000, -0.766208780000000, -1.795751260000000 ]- # 8 (O) - [ -1.404723066403644, -0.448638169273169, 0.506184192956680 ] - [ -0.577742886703259, -1.731273223596356, 0.638984761047157 ] - [ 0.598880477146935, 0.495126144457628, -1.795751260000000 ]- # 9 (O) - [ -2.094071718596356, 0.179747257862504, -0.806469132956680 ] - [ 0.050642538660115, -1.041924571403644, 0.118875988952843 ] - [ -0.728232057146935, 0.271082635542372, -1.795751260000000 ]- # 10 (O) - [ -1.205199650000000, -0.462547990000000, -0.300284940000000 ] - [ -0.333443270000000, -1.930796640000000, -0.757860750000000 ] - [ -0.129351580000000, -0.766208780000000, -1.795751260000000 ]- # 11 (O) - [ -1.404723066403644, 0.448638169273169, -0.506184192956680 ] - [ 0.577742886703259, -1.731273223596356, 0.638984761047157 ] - [ -0.598880477146935, 0.495126144457628, -1.795751260000000 ]- # 12 (O) - [ -2.094071718596356, -0.179747257862504, 0.806469132956680 ] - [ -0.050642538660115, -1.041924571403644, 0.118875988952843 ] - [ 0.728232057146935, 0.271082635542372, -1.795751260000000 ]- # 13 (Ga) - [ 2.622481890000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.289045870000000, -0.653049900000000 ] - [ -0.000000000000000, 0.486263510000000, 3.153339500000000 ]- # 14 (Ga) - [ 3.122404875000000, 0.288630670370858, 0.565557804136437 ] - [ 0.288630669556804, 2.789122885000000, 0.326524950000000 ] - [ -0.421116551999530, -0.243131755000000, 3.153339500000000 ]- # 15 (Ga) - [ 3.122404875000000, -0.288630670370858, -0.565557804136437 ] - [ -0.288630669556804, 2.789122885000000, 0.326524950000000 ] - [ 0.421116551999530, -0.243131755000000, 3.153339500000000 ]- # 16 (As) - [ 3.194639720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.753725910000000, -0.769673630000000 ] - [ -0.000000000000000, 0.563557230000000, 3.715418780000000 ]- # 17 (As) - [ 3.613954362499999, 0.242091422063924, 0.666556917142964 ] - [ 0.242091421381129, 3.334411267500000, 0.384836815000000 ] - [ -0.488054876978134, -0.281778615000000, 3.715418780000000 ]- # 18 (As) - [ 3.613954362499999, -0.242091422063924, -0.666556917142964 ] - [ -0.242091421381129, 3.334411267500000, 0.384836815000000 ] - [ 0.488054876978134, -0.281778615000000, 3.715418780000000 ]dielectric_constant: - [ 3.073956530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.073956530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.188030860000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3017112600000000, 0.0067623200000000, 0.1205725900000000 ] - [ 0.0083685000000000, -0.0002322100000000, -0.0011110100000000 ] - [ 0.0002095700000000, -0.0011595400000000, 0.0003584600000000 ] - [ -0.0001033700000000, 0.0012734900000000, 0.0007769100000000 ] - [ -0.0018455300000000, 0.0009622300000000, -0.0015473500000000 ] - [ 0.0008460300000000, -0.0003594100000000, 0.0000514500000000 ] - [ 0.0004021500000000, -0.0008885100000000, 0.0003730900000000 ] - [ -0.0010203700000000, 0.0020911700000000, -0.0021760700000000 ] - [ -0.0015464000000000, -0.0011181500000000, -0.0006342100000000 ] - 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