# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88fce6b0-85e2-4481-87ff-17ddd33a3356/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 PrGeBO5 / P3_1 (144) / materials id 10080](https://mdr.nims.go.jp/datasets/609e8d47-f6b8-47ac-b0de-62fce8b63c52) ## 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_1" number: 144 Hall_symbol: "P 31"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.958646200000000, 0.000000030000000, 0.000000000000000 ] # a - [ -3.479323130000000, 6.026364370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.775749180000000 ] # c points: - symbol: B # 1 coordinates: [ 0.566281140000000, 0.215042760000000, 0.637492020000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.648761620000000, 0.433718860000000, 0.304158690000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.784957240000000, 0.351238380000000, 0.970825360000000 ] mass: 10.811000 - symbol: O # 4 coordinates: [ 0.827284800000000, 0.880660040000000, 0.654586940000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.053375240000000, 0.172715200000000, 0.321253610000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.119339960000000, 0.946624760000000, 0.987920270000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.735543280000000, 0.378318910000000, 0.767231890000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.621681090000000, 0.357224370000000, 0.100565220000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.642775630000000, 0.264456720000000, 0.433898550000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.020287480000000, 0.530103890000000, 0.011735700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.469896110000000, 0.490183590000000, 0.345069030000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.509816410000000, 0.979712520000000, 0.678402360000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.850593300000000, 0.659804410000000, 0.333536270000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.340195590000000, 0.190788900000000, 0.666869610000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.809211100000000, 0.149406700000000, 0.000202940000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.279709100000000, 0.808074020000000, 0.349266170000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.191925980000000, 0.471635080000000, 0.682599500000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.528364920000000, 0.720290900000000, 0.015932840000000 ] mass: 15.999400 - symbol: Ge # 19 coordinates: [ 0.083627340000000, 0.758753690000000, 0.171317600000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.675126350000000, 0.916372660000000, 0.837984260000000 ] mass: 72.640000 - symbol: Ge # 21 coordinates: [ 0.241246310000000, 0.324873650000000, 0.504650930000000 ] mass: 72.640000 - symbol: Pr # 22 coordinates: [ 0.083839430000000, 0.747423280000000, 0.670800070000000 ] mass: 140.907650 - symbol: Pr # 23 coordinates: [ 0.663583830000000, 0.916160570000000, 0.337466740000000 ] mass: 140.907650 - symbol: Pr # 24 coordinates: [ 0.252576720000000, 0.336416170000000, 0.004133410000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.143706113052699, 0.082968763979111, 0.000000000000000 ] # a* - [ -0.000000000715387, 0.165937526527447, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.147585156037314 ] # c*unit_cell: lattice: - [ 6.958646200000000, 0.000000030000000, 0.000000000000000 ] # a - [ -3.479323130000000, 6.026364370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.775749180000000 ] # c points: - symbol: B # 1 coordinates: [ 0.566281140000000, 0.215042760000000, 0.637492020000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.648761620000000, 0.433718860000000, 0.304158690000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.784957240000000, 0.351238380000000, 0.970825360000000 ] mass: 10.811000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.827284800000000, 0.880660040000000, 0.654586940000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.053375240000000, 0.172715200000000, 0.321253610000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.119339960000000, 0.946624760000000, 0.987920270000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.735543280000000, 0.378318910000000, 0.767231890000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.621681090000000, 0.357224370000000, 0.100565220000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.642775630000000, 0.264456720000000, 0.433898550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.020287480000000, 0.530103890000000, 0.011735700000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.469896110000000, 0.490183590000000, 0.345069030000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.509816410000000, 0.979712520000000, 0.678402360000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.850593300000000, 0.659804410000000, 0.333536270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.340195590000000, 0.190788900000000, 0.666869610000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.809211100000000, 0.149406700000000, 0.000202940000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.279709100000000, 0.808074020000000, 0.349266170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.191925980000000, 0.471635080000000, 0.682599500000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.528364920000000, 0.720290900000000, 0.015932840000000 ] mass: 15.999400 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.083627340000000, 0.758753690000000, 0.171317600000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.675126350000000, 0.916372660000000, 0.837984260000000 ] mass: 72.640000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.241246310000000, 0.324873650000000, 0.504650930000000 ] mass: 72.640000 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.083839430000000, 0.747423280000000, 0.670800070000000 ] mass: 140.907650 reduced_to: 22 - symbol: Pr # 23 coordinates: [ 0.663583830000000, 0.916160570000000, 0.337466740000000 ] mass: 140.907650 reduced_to: 23 - symbol: Pr # 24 coordinates: [ 0.252576720000000, 0.336416170000000, 0.004133410000000 ] mass: 140.907650 reduced_to: 24supercell: lattice: - [ 6.958646200000000, 0.000000030000000, 0.000000000000000 ] # a - [ -3.479323130000000, 6.026364370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.551498360000000 ] # c points: - symbol: B # 1 coordinates: [ 0.566281140000000, 0.215042760000000, 0.318746010000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.566281140000000, 0.215042760000000, 0.818746010000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.648761620000000, 0.433718860000000, 0.152079345000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.648761620000000, 0.433718860000000, 0.652079345000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 5 coordinates: [ 0.784957240000000, 0.351238380000000, 0.485412680000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.784957240000000, 0.351238380000000, 0.985412680000000 ] mass: 10.811000 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.827284800000000, 0.880660040000000, 0.327293470000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.827284800000000, 0.880660040000000, 0.827293470000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.053375240000000, 0.172715200000000, 0.160626805000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.053375240000000, 0.172715200000000, 0.660626805000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.119339960000000, 0.946624760000000, 0.493960135000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.119339960000000, 0.946624760000000, 0.993960135000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.735543280000000, 0.378318910000000, 0.383615945000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.735543280000000, 0.378318910000000, 0.883615945000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.621681090000000, 0.357224370000000, 0.050282610000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.621681090000000, 0.357224370000000, 0.550282610000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.642775630000000, 0.264456720000000, 0.216949275000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.642775630000000, 0.264456720000000, 0.716949275000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.020287480000000, 0.530103890000000, 0.005867850000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.020287480000000, 0.530103890000000, 0.505867850000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.469896110000000, 0.490183590000000, 0.172534515000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.469896110000000, 0.490183590000000, 0.672534515000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.509816410000000, 0.979712520000000, 0.339201180000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.509816410000000, 0.979712520000000, 0.839201180000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.850593300000000, 0.659804410000000, 0.166768135000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.850593300000000, 0.659804410000000, 0.666768135000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.340195590000000, 0.190788900000000, 0.333434805000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.340195590000000, 0.190788900000000, 0.833434805000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.809211100000000, 0.149406700000000, 0.000101470000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.809211100000000, 0.149406700000000, 0.500101470000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.279709100000000, 0.808074020000000, 0.174633085000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.279709100000000, 0.808074020000000, 0.674633085000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.191925980000000, 0.471635080000000, 0.341299750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.191925980000000, 0.471635080000000, 0.841299750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.528364920000000, 0.720290900000000, 0.007966420000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.528364920000000, 0.720290900000000, 0.507966420000000 ] mass: 15.999400 reduced_to: 35 - symbol: Ge # 37 coordinates: [ 0.083627340000000, 0.758753690000000, 0.085658800000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.083627340000000, 0.758753690000000, 0.585658800000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.675126350000000, 0.916372660000000, 0.418992130000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 40 coordinates: [ 0.675126350000000, 0.916372660000000, 0.918992130000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 41 coordinates: [ 0.241246310000000, 0.324873650000000, 0.252325465000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.241246310000000, 0.324873650000000, 0.752325465000000 ] mass: 72.640000 reduced_to: 41 - symbol: Pr # 43 coordinates: [ 0.083839430000000, 0.747423280000000, 0.335400035000000 ] mass: 140.907650 reduced_to: 43 - symbol: Pr # 44 coordinates: [ 0.083839430000000, 0.747423280000000, 0.835400035000000 ] mass: 140.907650 reduced_to: 43 - symbol: Pr # 45 coordinates: [ 0.663583830000000, 0.916160570000000, 0.168733370000000 ] mass: 140.907650 reduced_to: 45 - symbol: Pr # 46 coordinates: [ 0.663583830000000, 0.916160570000000, 0.668733370000000 ] mass: 140.907650 reduced_to: 45 - symbol: Pr # 47 coordinates: [ 0.252576720000000, 0.336416170000000, 0.002066705000000 ] mass: 140.907650 reduced_to: 47 - symbol: Pr # 48 coordinates: [ 0.252576720000000, 0.336416170000000, 0.502066705000000 ] mass: 140.907650 reduced_to: 47born_effective_charge:- # 1 (B) - [ 2.712517120000000, 0.050121900000000, 0.126306330000000 ] - [ 0.075622410000000, 2.425706300000000, 0.100075480000000 ] - [ 0.222976440000000, 0.035259170000000, 2.394003840000000 ]- # 2 (B) - [ 2.442960121592354, 0.080006395772273, 0.023514742900839 ] - [ 0.105506905414183, 2.695263298407646, -0.159422230383665 ] - [ -0.080952882934107, -0.210732846501038, 2.394003840000000 ]- # 3 (B) - [ 2.551857888433157, -0.168379060479770, -0.149821072900839 ] - [ -0.142878550704807, 2.586365531566842, 0.059346750383665 ] - [ -0.142023557065893, 0.175473676501038, 2.394003840000000 ]- # 4 (O) - [ -2.566828250000000, 0.346442560000000, 0.168647030000000 ] - [ 0.370084520000000, -1.305747180000000, -0.012821440000000 ] - [ 0.057206510000000, 0.023753800000000, -2.211424740000000 ]- # 5 (O) - [ -1.931282774377665, -0.737016871829478, -0.095427207850234 ] - [ -0.713374911034968, -1.941292655622335, -0.139641892263790 ] - [ -0.008031860730038, -0.061419190934351, -2.211424740000000 ]- # 6 (O) - [ -1.310752120598683, 0.355111370595151, -0.073219822149766 ] - [ 0.378753332271038, -2.561823309401317, 0.152463332263790 ] - [ -0.049174649269962, 0.037665390934351, -2.211424740000000 ]- # 7 (O) - [ -1.494063900000000, -0.450037480000000, -0.485206070000000 ] - [ -0.390421490000000, -1.891533520000000, -0.264445350000000 ] - [ -0.531060130000000, -0.294008330000000, -2.232044020000000 ]- # 8 (O) - [ -2.156095524400066, 0.008197353872321, 0.471619425726791 ] - [ 0.067813343011762, -1.229501895599935, -0.287978107547993 ] - [ 0.520148748017228, -0.312907398675584, -2.232044020000000 ]- # 9 (O) - [ -1.428236705540294, 0.352416141496539, 0.013586644273209 ] - [ 0.412032131623772, -1.957360714459706, 0.552423457547993 ] - [ 0.010911381982772, 0.606915728675584, -2.232044020000000 ]- # 10 (O) - [ -1.834800440000000, -0.049497550000000, 0.071080030000000 ] - [ -0.165083140000000, -2.376110000000000, -0.396387970000000 ] - [ -0.075093460000000, -0.401939430000000, -1.733322400000000 ]- # 11 (O) - [ -2.333698774407384, -0.122955947336658, 0.307742036807166 ] - [ -0.238541538005740, -1.877211665592616, 0.259751096912222 ] - [ 0.385636487214562, 0.135936870751371, -1.733322400000000 ]- # 12 (O) - [ -2.147866445708249, 0.345831882866024, -0.378822066807166 ] - [ 0.230246292467854, -2.063043994291751, 0.136636873087778 ] - [ -0.310543027214562, 0.266002559248629, -1.733322400000000 ]- # 13 (O) - [ -2.070266000000000, -0.564045990000000, 0.171411800000000 ] - [ -0.454835830000000, -2.118528660000000, -0.073143160000000 ] - [ 0.170442080000000, 0.055651220000000, -1.703358010000000 ]- # 14 (O) - [ -2.547651764733596, 0.179217030526575, -0.022362065229481 ] - [ 0.288427189926317, -1.641142895266404, 0.185018553354311 ] - [ -0.133416410371226, 0.119781561182377, -1.703358010000000 ]- # 15 (O) - [ -1.665274225157149, 0.221013719488186, -0.149049734770519 ] - [ 0.330223880066971, -2.523520434842851, -0.111875393354311 ] - [ -0.037025669628774, -0.175432781182377, -1.703358010000000 ]- # 16 (O) - [ -2.552659890000000, -0.312299540000000, -0.184866510000000 ] - [ -0.384796780000000, -1.269856670000000, -0.028999360000000 ] - [ -0.122263510000000, 0.016977030000000, -2.195792720000000 ]- # 17 (O) - [ -1.892409036037815, 0.765992787799127, 0.117547437346096 ] - [ 0.693495548732806, -1.930107523962185, -0.145599413956153 ] - [ 0.046429215809446, -0.114371820603446, -2.195792720000000 ]- # 18 (O) - [ -1.288705914034712, -0.344947389110821, 0.067319072653904 ] - [ -0.417444627426456, -2.533810645965289, 0.174598773956153 ] - [ 0.075834294190554, 0.097394790603446, -2.195792720000000 ]- # 19 (Ge) - [ 3.012895960000000, 0.097637140000000, 0.110420520000000 ] - [ 0.041671750000000, 3.187293990000000, -0.022488540000000 ] - [ 0.130955140000000, 0.038231770000000, 3.623176600000000 ]- # 20 (Ge) - [ 3.083371963614904, -0.082361089702431, -0.074685906997322 ] - [ -0.138326479617268, 3.116817986385096, -0.084382705434426 ] - [ -0.032367885871905, -0.132526363015444, 3.623176600000000 ]- # 21 (Ge) - [ 3.204017001329107, 0.068672034531032, -0.035734613002678 ] - [ 0.012706644784542, 2.996172948670893, 0.106871245434426 ] - [ -0.098587254128095, 0.094294593015444, 3.623176600000000 ]- # 22 (Pr) - [ 4.196214710000000, -0.347607160000000, -0.155960250000000 ] - [ -0.321527550000000, 3.945766430000000, -0.085444760000000 ] - [ -0.366431420000000, 0.025811320000000, 4.058761440000000 ]- # 23 (Pr) - [ 4.298122328720289, 0.262691158817048, 0.003982792311634 ] - [ 0.288770768982968, 3.843858811279711, 0.177787918434538 ] - [ 0.205568968614112, 0.304433258442101, 4.058761440000000 ]- # 24 (Pr) - [ 3.718634671305801, 0.045796586409807, 0.151977457688366 ] - [ 0.071876195792099, 4.423346468694199, -0.092343158434538 ] - [ 0.160862451385888, -0.330244578442101, 4.058761440000000 ]dielectric_constant: - [ 3.627235360000000, 0.000000270000000, 0.000000000000000 ] - [ -0.000000270000000, 3.627235360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.837919210000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000431118, 0.0000000000000000 ] forces: - [ -0.2515433800000000, -0.0096579900000000, -0.0115656900000000 ] - [ -0.0003176500000000, 0.0005291500000000, -0.0002836100000000 ] - [ -0.0080232800000000, 0.0099592300000000, -0.0013876400000000 ] - [ 0.0004398200000000, 0.0011618600000000, 0.0019039900000000 ] - [ 0.0098643300000000, 0.0004767000000000, 0.0212060300000000 ] - [ 0.0010793800000000, -0.0007821200000000, -0.0012968500000000 ] - [ -0.0046019500000000, -0.0008724100000000, 0.0022113100000000 ] - [ 0.0008955600000000, 0.0001956100000000, 0.0003966900000000 ] - [ -0.0085825000000000, -0.0019963800000000, -0.0064746400000000 ] - [ -0.0012490600000000, -0.0019283300000000, 0.0017687700000000 ] - [ -0.0009736700000000, -0.0037569900000000, 0.0044020400000000 ] - 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