# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7aa90a00-b927-4322-a00f-1e9bb473373b/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 GaPO4 / P3_121 (152) / materials id 4122](https://mdr.nims.go.jp/datasets/1b84613d-abba-4da7-8c82-035994b66df7) ## 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: - [ 4.923323370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.461661680000000, 4.263723120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.106276899999999 ] # c points: - symbol: O # 1 coordinates: [ 0.273531030000000, 0.408347970000000, 0.128128240000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.591652030000000, 0.865183060000000, 0.461461570000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.134816940000000, 0.726468970000000, 0.794794900000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.865183060000000, 0.591652030000000, 0.538538430000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.726468970000000, 0.134816940000000, 0.205205100000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.408347970000000, 0.273531030000000, 0.871871760000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.407251640000000, 0.317866610000000, 0.391804100000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.682133390000000, 0.089385030000000, 0.725137430000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.910614970000000, 0.592748360000000, 0.058470770000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.089385030000000, 0.682133390000000, 0.274862570000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.592748360000000, 0.910614970000000, 0.941529230000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.317866610000000, 0.407251640000000, 0.608195900000000 ] mass: 15.999400 - symbol: P # 13 coordinates: [ 0.543045320000000, 0.543045320000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.000000000000000, 0.456954680000000, 0.166666670000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.456954680000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 - symbol: Ga # 16 coordinates: [ 0.543263400000000, 0.543263400000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.456736600000000, 0.666666670000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.456736600000000, 0.000000000000000, 0.333333330000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.203114832166712, 0.117268402499932, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.234536805476243, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090039174153852 ] # c*unit_cell: lattice: - [ 4.923323370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.461661680000000, 4.263723120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.106276899999999 ] # c points: - symbol: O # 1 coordinates: [ 0.273531030000000, 0.408347970000000, 0.128128240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.591652030000000, 0.865183060000000, 0.461461570000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.134816940000000, 0.726468970000000, 0.794794900000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.865183060000000, 0.591652030000000, 0.538538430000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.726468970000000, 0.134816940000000, 0.205205100000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.408347970000000, 0.273531030000000, 0.871871760000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.407251640000000, 0.317866610000000, 0.391804100000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.682133390000000, 0.089385030000000, 0.725137430000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.910614970000000, 0.592748360000000, 0.058470770000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.089385030000000, 0.682133390000000, 0.274862570000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.592748360000000, 0.910614970000000, 0.941529230000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.317866610000000, 0.407251640000000, 0.608195900000000 ] mass: 15.999400 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.543045320000000, 0.543045320000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.000000000000000, 0.456954680000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.456954680000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.543263400000000, 0.543263400000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.456736600000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.456736600000000, 0.000000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 18supercell: lattice: - [ 9.846646740000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.923323360000000, 8.527446240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.106276899999999 ] # c points: - symbol: O # 1 coordinates: [ 0.136765515000000, 0.204173985000000, 0.128128240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.636765515000000, 0.204173985000000, 0.128128240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.136765515000000, 0.704173985000000, 0.128128240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.636765515000000, 0.704173985000000, 0.128128240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.295826015000000, 0.432591530000000, 0.461461570000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.795826015000000, 0.432591530000000, 0.461461570000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.295826015000000, 0.932591530000000, 0.461461570000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.795826015000000, 0.932591530000000, 0.461461570000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.067408470000000, 0.363234485000000, 0.794794900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.567408470000000, 0.363234485000000, 0.794794900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.067408470000000, 0.863234485000000, 0.794794900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.567408470000000, 0.863234485000000, 0.794794900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.432591530000000, 0.295826015000000, 0.538538430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.932591530000000, 0.295826015000000, 0.538538430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.432591530000000, 0.795826015000000, 0.538538430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.932591530000000, 0.795826015000000, 0.538538430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.363234485000000, 0.067408470000000, 0.205205100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.863234485000000, 0.067408470000000, 0.205205100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.363234485000000, 0.567408470000000, 0.205205100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.863234485000000, 0.567408470000000, 0.205205100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.204173985000000, 0.136765515000000, 0.871871760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.704173985000000, 0.136765515000000, 0.871871760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.204173985000000, 0.636765515000000, 0.871871760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.704173985000000, 0.636765515000000, 0.871871760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.203625820000000, 0.158933305000000, 0.391804100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.703625820000000, 0.158933305000000, 0.391804100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.203625820000000, 0.658933305000000, 0.391804100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.703625820000000, 0.658933305000000, 0.391804100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.341066695000000, 0.044692515000000, 0.725137430000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.841066695000000, 0.044692515000000, 0.725137430000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.341066695000000, 0.544692515000000, 0.725137430000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.841066695000000, 0.544692515000000, 0.725137430000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.455307485000000, 0.296374180000000, 0.058470770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.955307485000000, 0.296374180000000, 0.058470770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.455307485000000, 0.796374180000000, 0.058470770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.955307485000000, 0.796374180000000, 0.058470770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.044692515000000, 0.341066695000000, 0.274862570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.544692515000000, 0.341066695000000, 0.274862570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.044692515000000, 0.841066695000000, 0.274862570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.544692515000000, 0.841066695000000, 0.274862570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.296374180000000, 0.455307485000000, 0.941529230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.796374180000000, 0.455307485000000, 0.941529230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.296374180000000, 0.955307485000000, 0.941529230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.796374180000000, 0.955307485000000, 0.941529230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.158933305000000, 0.203625820000000, 0.608195900000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.658933305000000, 0.203625820000000, 0.608195900000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.158933305000000, 0.703625820000000, 0.608195900000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.658933305000000, 0.703625820000000, 0.608195900000000 ] mass: 15.999400 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.271522660000000, 0.271522660000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.771522660000000, 0.271522660000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.271522660000000, 0.771522660000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.771522660000000, 0.771522660000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.000000000000000, 0.228477340000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.500000000000000, 0.228477340000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.000000000000000, 0.728477340000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.500000000000000, 0.728477340000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.228477340000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.728477340000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.228477340000000, 0.500000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.728477340000000, 0.500000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.271631700000000, 0.271631700000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 62 coordinates: [ 0.771631700000000, 0.271631700000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 63 coordinates: [ 0.271631700000000, 0.771631700000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 64 coordinates: [ 0.771631700000000, 0.771631700000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 65 coordinates: [ 0.000000000000000, 0.228368300000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.500000000000000, 0.228368300000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.000000000000000, 0.728368300000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 68 coordinates: [ 0.500000000000000, 0.728368300000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 69 coordinates: [ 0.228368300000000, 0.000000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 70 coordinates: [ 0.728368300000000, 0.000000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 71 coordinates: [ 0.228368300000000, 0.500000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 72 coordinates: [ 0.728368300000000, 0.500000000000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 69born_effective_charge:- # 1 (O) - [ -2.434921750000000, 0.017212090000000, 0.637886280000000 ] - [ -0.037489890000000, -0.975799630000000, 0.055392560000000 ] - [ 0.814287600000000, 0.104205380000000, -1.558255570000000 ]- # 2 (O) - [ -1.349360704976841, 0.664238854572674, -0.366914504906998 ] - [ 0.609536868829414, -2.061360675023158, 0.524729441896930 ] - [ -0.497388305241074, 0.653091059223156, -1.558255570000000 ]- # 3 (O) - [ -1.331799614926936, -0.599397971728161, -0.270971775093003 ] - [ -0.654099951268470, -2.078921765073064, -0.580122001896930 ] - [ -0.316899294758926, -0.757296439223156, -1.558255570000000 ]- # 4 (O) - [ -2.434921750040369, -0.017212090000000, -0.637886280000000 ] - [ 0.037489893422178, -0.975799629959631, 0.055392561496078 ] - [ -0.814287599755600, 0.104205380000000, -1.558255570000000 ]- # 5 (O) - [ -1.349360706534726, -0.664238854572674, 0.366914504906998 ] - [ -0.609536870499316, -2.061360673465274, 0.524729441036380 ] - [ 0.497388306772813, 0.653091059223156, -1.558255570000000 ]- # 6 (O) - [ -1.331799613521127, 0.599397971728161, 0.270971775093003 ] - [ 0.654099949516194, -2.078921766478873, -0.580122002532458 ] - [ 0.316899292982787, -0.757296439223156, -1.558255570000000 ]- # 7 (O) - [ -1.165870900000000, 0.439896310000000, 0.339894690000000 ] - [ 0.248449900000000, -1.875441240000000, -0.855347570000000 ] - [ 0.077715220000000, -0.788948390000000, -1.850611520000000 ]- # 8 (O) - [ -1.399986002807069, -0.383616319463209, 0.570805381170279 ] - [ -0.575062724844815, -1.641326137192931, 0.722031219555498 ] - [ 0.644391736405653, 0.461777550748219, -1.850611520000000 ]- # 9 (O) - [ -1.996111306856171, 0.230889621373519, -0.910700071170279 ] - [ 0.039443214353525, -1.045200833143829, 0.133316350444502 ] - [ -0.722106956405653, 0.327170839251781, -1.850611520000000 ]- # 10 (O) - [ -1.165870901031719, -0.439896310000000, -0.339894690000000 ] - [ -0.248449901664204, -1.875441238968281, -0.855347569202822 ] - [ -0.077715221850374, -0.788948390000000, -1.850611520000000 ]- # 11 (O) - [ -1.399986001907348, 0.383616319463208, -0.570805381170279 ] - [ 0.575062724278783, -1.641326138092652, 0.722031220894247 ] - [ -0.644391735322615, 0.461777550748219, -1.850611520000000 ]- # 12 (O) - [ -1.996111307397692, -0.230889621373519, 0.910700071170279 ] - [ -0.039443212123290, -1.045200832602307, 0.133316348308575 ] - [ 0.722106957172989, 0.327170839251781, -1.850611520000000 ]- # 13 (P) - [ 3.644929100000000, -0.234562540000000, -0.654128290000000 ] - [ -0.234562540000000, 3.374079610000000, 0.377661150000000 ] - [ 0.535048200000000, -0.308910220000000, 3.712330890000000 ]- # 14 (P) - [ 3.644929100916203, 0.234562540630098, 0.654128295066207 ] - [ 0.234562538311962, 3.374079609083797, 0.377661139690900 ] - [ -0.535048197891049, -0.308910224907696, 3.712330890000000 ]- # 15 (P) - [ 3.238654864083796, 0.000000000632073, -0.000000005066207 ] - [ 0.000000000425868, 3.780353845916204, -0.755322289690900 ] - [ -0.000000002108951, 0.617820444907696, 3.712330890000000 ]- # 16 (Ga) - [ 3.111326840000000, -0.292366170000000, -0.318694420000000 ] - [ -0.292366170000000, 2.773731470000000, 0.183998310000000 ] - [ 0.260173860000000, -0.150211450000000, 3.105403280000000 ]- # 17 (Ga) - [ 3.111326842927159, 0.292366169754702, 0.318694420783446 ] - [ 0.292366166865305, 2.773731467072840, 0.183998307895576 ] - [ -0.260173861582116, -0.150211447869898, 3.105403280000000 ]- # 18 (Ga) - [ 2.604933782072840, 0.000000001818507, -0.000000000783446 ] - [ 0.000000001561486, 3.280124527927160, -0.367996617895576 ] - [ 0.000000001582116, 0.300422897869898, 3.105403280000000 ]dielectric_constant: - [ 2.705344370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.705344380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.770730780000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4082182900000000, 0.0135343100000000, 0.1608186400000000 ] - [ 0.0117939000000000, -0.0007727400000000, -0.0008153400000000 ] - [ -0.0000690800000000, -0.0013718000000000, 0.0006307700000000 ] - [ -0.0005576300000000, 0.0015191700000000, 0.0011743100000000 ] - [ -0.0021616700000000, 0.0011960500000000, -0.0016903300000000 ] - [ 0.0011923300000000, -0.0011039300000000, 0.0001531600000000 ] - [ 0.0007050900000000, -0.0015587200000000, 0.0005321100000000 ] - [ -0.0011713400000000, 0.0026399300000000, -0.0024765500000000 ] - [ -0.0020868100000000, -0.0012316500000000, -0.0009702800000000 ] - 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