# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af5a9987-6295-4dbd-bbce-95342608ceba/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 BaBPO5 / P3_221 (154) / materials id 6040](https://mdr.nims.go.jp/datasets/1bd0d480-c06b-457b-8fae-40705a0ca637) ## 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_221" number: 154 Hall_symbol: "P 32 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.130998360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.565499190000000, 6.175625730000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.182432620000000, 0.859181040000000, 0.296774420000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.676748430000000, 0.817567380000000, 0.630107750000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.140818960000000, 0.323251570000000, 0.963441090000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.817567380000000, 0.676748430000000, 0.369892250000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.323251570000000, 0.140818960000000, 0.036558910000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.859181040000000, 0.182432620000000, 0.703225580000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.571687600000000, 0.142880500000000, 0.301522900000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.571192900000000, 0.428312400000000, 0.634856240000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.857119500000000, 0.428807100000000, 0.968189570000000 ] mass: 15.999400 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.390481790000000, 0.833333330000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.609518210000000, 0.609518210000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.390481790000000, 0.000000000000000, 0.166666670000000 ] mass: 30.973762 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.392807930000000, 0.333333330000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.607192070000000, 0.607192070000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.392807930000000, 0.000000000000000, 0.666666670000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.140232818676458, 0.080963455892967, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.161926911331785, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143011780473857 ] # c*unit_cell: lattice: - [ 7.130998360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.565499190000000, 6.175625730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.992430950000000 ] # c points: - symbol: B # 1 coordinates: [ 0.094244630000000, 0.094244630000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.905755370000000, 0.000000000000000, 0.666666670000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.905755370000000, 0.333333330000000 ] mass: 10.811000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.040627410000000, 0.040627410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.959372590000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.959372590000000, 0.000000000000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.142880500000000, 0.571687600000000, 0.698477100000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.428807100000000, 0.857119500000000, 0.031810430000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.428312400000000, 0.571192900000000, 0.365143760000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.182432620000000, 0.859181040000000, 0.296774420000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.676748430000000, 0.817567380000000, 0.630107750000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.140818960000000, 0.323251570000000, 0.963441090000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.817567380000000, 0.676748430000000, 0.369892250000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.323251570000000, 0.140818960000000, 0.036558910000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.859181040000000, 0.182432620000000, 0.703225580000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.571687600000000, 0.142880500000000, 0.301522900000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.571192900000000, 0.428312400000000, 0.634856240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.857119500000000, 0.428807100000000, 0.968189570000000 ] mass: 15.999400 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.390481790000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.609518210000000, 0.609518210000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.390481790000000, 0.000000000000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.392807930000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.607192070000000, 0.607192070000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.392807930000000, 0.000000000000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 7.130998360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.565499190000000, 6.175625730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.984861900000000 ] # c points: - symbol: B # 1 coordinates: [ 0.094244630000000, 0.094244630000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.094244630000000, 0.094244630000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.905755370000000, 0.000000000000000, 0.333333335000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.905755370000000, 0.000000000000000, 0.833333335000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.905755370000000, 0.166666665000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.905755370000000, 0.666666665000000 ] mass: 10.811000 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.040627410000000, 0.040627410000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.040627410000000, 0.040627410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.959372590000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.959372590000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.959372590000000, 0.000000000000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.959372590000000, 0.000000000000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.142880500000000, 0.571687600000000, 0.349238550000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.142880500000000, 0.571687600000000, 0.849238550000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.428807100000000, 0.857119500000000, 0.015905215000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.428807100000000, 0.857119500000000, 0.515905215000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.428312400000000, 0.571192900000000, 0.182571880000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.428312400000000, 0.571192900000000, 0.682571880000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.182432620000000, 0.859181040000000, 0.148387210000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.182432620000000, 0.859181040000000, 0.648387210000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.676748430000000, 0.817567380000000, 0.315053875000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.676748430000000, 0.817567380000000, 0.815053875000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.140818960000000, 0.323251570000000, 0.481720545000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.140818960000000, 0.323251570000000, 0.981720545000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.817567380000000, 0.676748430000000, 0.184946125000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.817567380000000, 0.676748430000000, 0.684946125000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.323251570000000, 0.140818960000000, 0.018279455000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.323251570000000, 0.140818960000000, 0.518279455000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.859181040000000, 0.182432620000000, 0.351612790000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.859181040000000, 0.182432620000000, 0.851612790000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.571687600000000, 0.142880500000000, 0.150761450000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.571687600000000, 0.142880500000000, 0.650761450000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.571192900000000, 0.428312400000000, 0.317428120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.571192900000000, 0.428312400000000, 0.817428120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.857119500000000, 0.428807100000000, 0.484094785000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.857119500000000, 0.428807100000000, 0.984094785000000 ] mass: 15.999400 reduced_to: 35 - symbol: P # 37 coordinates: [ 0.000000000000000, 0.390481790000000, 0.416666665000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.000000000000000, 0.390481790000000, 0.916666665000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.609518210000000, 0.609518210000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.609518210000000, 0.609518210000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 41 coordinates: [ 0.390481790000000, 0.000000000000000, 0.083333335000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.390481790000000, 0.000000000000000, 0.583333335000000 ] mass: 30.973762 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.000000000000000, 0.392807930000000, 0.166666665000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.000000000000000, 0.392807930000000, 0.666666665000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 45 coordinates: [ 0.607192070000000, 0.607192070000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.607192070000000, 0.607192070000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.392807930000000, 0.000000000000000, 0.333333335000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.392807930000000, 0.000000000000000, 0.833333335000000 ] mass: 137.327000 reduced_to: 47born_effective_charge:- # 1 (B) - [ 2.458188510000000, -0.124459610000000, 0.304140890000000 ] - [ -0.124459610000000, 2.314474930000000, -0.175595820000000 ] - [ 0.243537790000000, -0.140606610000000, 2.771501110000000 ]- # 2 (B) - [ 2.242618140994896, -0.000000000308070, -0.000000003756222 ] - [ -0.000000000840737, 2.530045299005104, 0.351191647490939 ] - [ 0.000000000939436, 0.281213217584143, 2.771501110000000 ]- # 3 (B) - [ 2.458188509005103, 0.124459610408938, -0.304140886243778 ] - [ 0.124459610739869, 2.314474930994896, -0.175595827490939 ] - [ -0.243537790939435, -0.140606607584144, 2.771501110000000 ]- # 4 (O) - [ -1.507635720000000, 0.098839500000000, 0.432852670000000 ] - [ 0.098839500000000, -1.393505690000000, -0.249907610000000 ] - [ 0.437760550000000, -0.252741170000000, -2.429447180000000 ]- # 5 (O) - [ -1.507635715397352, -0.098839502525936, -0.432852674322189 ] - [ -0.098839502788744, -1.393505694602648, -0.249907603915559 ] - [ -0.437760548333815, -0.252741171468212, -2.429447180000000 ]- # 6 (O) - [ -1.336440679602648, 0.000000002445832, 0.000000004322189 ] - [ 0.000000002868849, -1.564700730397352, 0.499815213915559 ] - [ -0.000000001666185, 0.505482341468212, -2.429447180000000 ]- # 7 (O) - [ -1.085121850000000, -0.165425040000000, 0.149636300000000 ] - [ -0.240251650000000, -2.102005040000000, 0.439341760000000 ] - [ 0.138178970000000, 0.411748620000000, -1.772511480000000 ]- # 8 (O) - [ -1.672121082980819, 0.579155815581399, 0.305662974640607 ] - [ 0.504329204670281, -1.515005807019181, -0.349259716598351 ] - [ 0.287495280323993, -0.325540808786628, -1.772511480000000 ]- # 9 (O) - [ -2.023447402200928, -0.301490858590600, -0.455299274640607 ] - [ -0.376317471810299, -1.163679487799072, -0.090082043401649 ] - [ -0.425674250323993, -0.086207811213372, -1.772511480000000 ]- # 10 (O) - [ -2.349329310000000, -0.219973050000000, 0.513555550000000 ] - [ -0.307606550000000, -1.416814290000000, 0.300091180000000 ] - [ 0.578581410000000, 0.303757380000000, -1.616609410000000 ]- # 11 (O) - [ -1.421494377072434, -0.228079199844547, 0.003108809438719 ] - [ -0.315712696850495, -2.344649222927565, -0.594797742429307 ] - [ -0.026229096346769, -0.652944889310310, -1.616609410000000 ]- # 12 (O) - [ -1.878391713140419, 0.579502496966126, -0.516664359438719 ] - [ 0.491868999554158, -1.887751886859582, 0.294706562429307 ] - [ -0.552352313653231, 0.349187509310310, -1.616609410000000 ]- # 13 (O) - [ -1.878391711263678, -0.579502496966126, 0.516664359438719 ] - [ -0.491868999523844, -1.887751888736323, 0.294706564102544 ] - [ 0.552352312522374, 0.349187509310310, -1.616609410000000 ]- # 14 (O) - [ -2.349329310712391, 0.219973050000000, -0.513555550000000 ] - [ 0.307606546980014, -1.416814289287609, 0.300091178336831 ] - [ -0.578581410983730, 0.303757380000000, -1.616609410000000 ]- # 15 (O) - [ -1.421494377811078, 0.228079199844547, -0.003108809438719 ] - [ 0.315712699840168, -2.344649222188922, -0.594797742439375 ] - [ 0.026229098461356, -0.652944889310310, -1.616609410000000 ]- # 16 (O) - [ -1.672121081105201, -0.579155815581399, -0.305662974640607 ] - [ -0.504329205179105, -1.515005808894799, -0.349259717588252 ] - [ -0.287495279269717, -0.325540808786628, -1.772511480000000 ]- # 17 (O) - [ -1.085121850535735, 0.165425040000000, -0.149636300000000 ] - [ 0.240251653293215, -2.102005039464264, 0.439341759515397 ] - [ -0.138178971333464, 0.411748620000000, -1.772511480000000 ]- # 18 (O) - [ -2.023447403177317, 0.301490858590600, 0.455299274640607 ] - [ 0.376317469025908, -1.163679486822683, -0.090082041927145 ] - [ 0.425674250603180, -0.086207811213372, -1.772511480000000 ]- # 19 (P) - [ 3.127624300000000, -0.258966010000000, -0.151157170000000 ] - [ -0.258966010000000, 3.426652490000000, -0.087270630000000 ] - [ -0.074902360000000, -0.043244900000000, 3.630947550000000 ]- # 20 (P) - [ 3.127624299123305, 0.258966009149551, 0.151157167322060 ] - [ 0.258966009838129, 3.426652490876695, -0.087270634148799 ] - [ 0.074902362114051, -0.043244896580931, 3.630947550000000 ]- # 21 (P) - [ 3.576166585876694, -0.000000000392295, 0.000000002677940 ] - [ 0.000000001404615, 2.978110204123305, 0.174541264148799 ] - [ -0.000000002114051, 0.086489796580931, 3.630947550000000 ]- # 22 (Ba) - [ 2.788388450000000, 0.083168510000000, 0.111839320000000 ] - [ 0.083168510000000, 2.692353730000000, 0.064570460000000 ] - [ 0.236257530000000, 0.136403350000000, 2.805240300000000 ]- # 23 (Ba) - [ 2.788388452454900, -0.083168508472093, -0.111839318500040 ] - [ -0.083168508693234, 2.692353727545099, 0.064570462235812 ] - [ -0.236257531671135, 0.136403347870638, 2.805240300000000 ]- # 24 (Ba) - [ 2.644336367545099, -0.000000001128793, -0.000000001499960 ] - [ -0.000000001705882, 2.836405812454900, -0.129140922235812 ] - [ 0.000000001671135, -0.272806697870638, 2.805240300000000 ]dielectric_constant: - [ 2.887197390000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.887197390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.004156990000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2628396200000000, -0.0123162800000000, 0.0019635000000000 ] - [ -0.0006324300000000, -0.0006412500000000, 0.0004917500000000 ] - [ 0.0025134500000000, 0.0005013100000000, -0.0012143000000000 ] - [ 0.0060482500000000, 0.0061563600000000, 0.0133692900000000 ] - [ -0.0185063700000000, 0.0078605000000000, -0.0107122100000000 ] - [ -0.0008190200000000, 0.0014260100000000, 0.0018684900000000 ] - [ 0.0020658000000000, 0.0012724200000000, 0.0074833300000000 ] - [ 0.0014269200000000, 0.0018502100000000, -0.0049697200000000 ] - [ 0.0008362600000000, -0.0013879000000000, 0.0005693000000000 ] - [ 0.0465198300000000, -0.0015725400000000, 0.0097552100000000 ] - [ 0.0682455700000000, 0.0154002700000000, -0.0358260700000000 ] - [ -0.0013030300000000, -0.0000716600000000, -0.0009618300000000 ] - 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