# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6aad1833-60d4-40c4-82fc-ab3298941978/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 BAsO4 / P3_121 (152) / materials id 11654](https://mdr.nims.go.jp/datasets/f1c78c93-b45a-4290-8263-0470cb570356) ## 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: - [ 4.563646720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.281823360000000, 3.952234000000000, 0.000000000000000 ] # b - 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symbol: O # 32 coordinates: [ 0.861114460000000, 0.798920125000000, 0.128193500000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.298920125000000, 0.361114460000000, 0.871806500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.798920125000000, 0.361114460000000, 0.871806500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.298920125000000, 0.861114460000000, 0.871806500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.798920125000000, 0.861114460000000, 0.871806500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.201079875000000, 0.062194340000000, 0.461526830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.701079875000000, 0.062194340000000, 0.461526830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.201079875000000, 0.562194340000000, 0.461526830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.701079875000000, 0.562194340000000, 0.461526830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.437805660000000, 0.138885540000000, 0.794860170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.937805660000000, 0.138885540000000, 0.794860170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.437805660000000, 0.638885540000000, 0.794860170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.937805660000000, 0.638885540000000, 0.794860170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.302795305000000, 0.344340250000000, 0.388594920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.802795305000000, 0.344340250000000, 0.388594920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.302795305000000, 0.844340250000000, 0.388594920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.802795305000000, 0.844340250000000, 0.388594920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.155659750000000, 0.458455050000000, 0.721928260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.655659750000000, 0.458455050000000, 0.721928260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.155659750000000, 0.958455050000000, 0.721928260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.655659750000000, 0.958455050000000, 0.721928260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.041544950000000, 0.197204695000000, 0.055261590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.541544950000000, 0.197204695000000, 0.055261590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.041544950000000, 0.697204695000000, 0.055261590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.541544950000000, 0.697204695000000, 0.055261590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.344340250000000, 0.302795305000000, 0.611405080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.844340250000000, 0.302795305000000, 0.611405080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.344340250000000, 0.802795305000000, 0.611405080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.844340250000000, 0.802795305000000, 0.611405080000000 ] mass: 15.999400 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.000000000000000, 0.271621435000000, 0.666666670000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.500000000000000, 0.271621435000000, 0.666666670000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.000000000000000, 0.771621435000000, 0.666666670000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.500000000000000, 0.771621435000000, 0.666666670000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.271621435000000, 0.000000000000000, 0.333333330000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.771621435000000, 0.000000000000000, 0.333333330000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.271621435000000, 0.500000000000000, 0.333333330000000 ] mass: 74.921600 reduced_to: 65 - 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[ 2.473318779790557, -0.000000003405641, -0.000000005611210 ] - [ -0.000000002609706, 3.025142450209443, 0.964895230281100 ] - [ -0.000000001847129, -0.800338243199321, 3.007309280000000 ]- # 4 (O) - [ -2.464234110000000, -0.042484290000000, 0.630107560000000 ] - [ 0.039800910000000, -0.966155320000000, -0.121991340000000 ] - [ 0.875199750000000, -0.129870070000000, -1.661190780000000 ]- # 5 (O) - [ -1.362245240000000, 0.355761920000000, 0.521321790000000 ] - [ 0.610991450000000, -1.705083990000000, -0.800243920000000 ] - [ 0.657304880000000, -0.464899930000000, -1.869074770000000 ]- # 6 (O) - [ -1.200757813508824, -0.517756642724516, 0.432370670098290 ] - [ -0.262527109814815, -1.866571416491176, 0.851599872934437 ] - [ 0.073962708927049, 0.801692690059559, -1.869074770000000 ]- # 7 (O) - [ -1.339513079935339, -0.689158900685152, -0.420701379657661 ] - [ -0.606873698531071, -2.090876350064661, -0.484693483167779 ] - [ -0.550070654623943, -0.693010183148152, -1.661190780000000 ]- # 8 (O) - [ -2.464234110000000, 0.042484290000000, -0.630107560000000 ] - [ -0.039800910000000, -0.966155320000000, -0.121991340000000 ] - [ -0.875199750000000, -0.129870070000000, -1.661190780000000 ]- # 9 (O) - [ -1.341836955064660, 0.608215390486286, -0.209406180342339 ] - [ 0.690500588318797, -2.088552474935339, 0.606684823167779 ] - [ -0.325129095376057, 0.822880253148152, -1.661190780000000 ]- # 10 (O) - [ -1.339513079935339, 0.689158900685152, 0.420701379657661 ] - [ 0.606873698531071, -2.090876350064661, -0.484693483167779 ] - [ 0.550070654623943, -0.693010183148152, -1.661190780000000 ]- # 11 (O) - [ -1.341836955064660, -0.608215390486286, 0.209406180342339 ] - [ -0.690500588318797, -2.088552474935339, 0.606684823167779 ] - [ 0.325129095376057, 0.822880253148152, -1.661190780000000 ]- # 12 (O) - [ -1.200757813508824, 0.517756642724516, -0.432370670098290 ] - [ 0.262527109814815, -1.866571416491176, 0.851599872934437 ] - [ -0.073962708927049, 0.801692690059559, -1.869074770000000 ]- # 13 (O) - [ -1.362245240000000, -0.355761920000000, -0.521321790000000 ] - [ -0.610991450000000, -1.705083990000000, -0.800243920000000 ] - [ -0.657304880000000, -0.464899930000000, -1.869074770000000 ]- # 14 (O) - [ -2.037990791491176, 0.220849575328314, 0.953692460098290 ] - [ -0.034379956592386, -1.029338438508824, -0.051355952934437 ] - [ 0.731267588927049, -0.336792760059559, -1.869074770000000 ]- # 15 (O) - [ -2.037990791491176, -0.220849575328314, -0.953692460098290 ] - [ 0.034379956592386, -1.029338438508824, -0.051355952934437 ] - [ -0.731267588927049, -0.336792760059559, -1.869074770000000 ]- # 16 (As) - [ 3.919306580000000, 0.295866380000000, -0.373997680000000 ] - [ 0.295866390000000, 3.577669510000000, -0.215927660000000 ] - [ 0.264286360000000, 0.152585800000000, 4.053221820000000 ]- # 17 (As) - [ 3.406850971964133, -0.000000007245526, 0.000000000748823 ] - [ 0.000000003740009, 4.090125118035868, 0.431855321297000 ] - [ -0.000000001163314, -0.305171602014918, 4.053221820000000 ]- # 18 (As) - 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