# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad03d2ad-07ef-4242-bc8c-e8d8374746a9/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 LiCdBO3 / P-6 (174) / materials id 6126](https://mdr.nims.go.jp/datasets/49510530-cb42-4860-b0b8-c55f81224110) ## 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: "P-6" number: 174 Hall_symbol: "P -6"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.327822690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.163911350000000, 7.212106010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.241366510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.624934560000000, 0.674839510000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.049904960000000, 0.375065440000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.325160490000000, 0.950095040000000, 0.000000000000000 ] mass: 6.941000 - symbol: B # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 10.811000 - symbol: O # 7 coordinates: [ 0.522562530000000, 0.729734150000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.270265850000000, 0.792828370000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.207171630000000, 0.477437470000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.580902420000000, 0.141290700000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.560388270000000, 0.419097580000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.858709300000000, 0.439611730000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.915416070000000, 0.107001230000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.191585160000000, 0.084583930000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.892998770000000, 0.808414840000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cd # 16 coordinates: [ 0.964845020000000, 0.661783320000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.338216680000000, 0.303061700000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.696938300000000, 0.035154980000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.120079405773227, 0.069327877308947, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.138655754451396, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.308511856624322 ] # c*unit_cell: lattice: - [ 8.327822690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.163911350000000, 7.212106010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.241366510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.624934560000000, 0.674839510000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.049904960000000, 0.375065440000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.325160490000000, 0.950095040000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.522562530000000, 0.729734150000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.270265850000000, 0.792828370000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.207171630000000, 0.477437470000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.580902420000000, 0.141290700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.560388270000000, 0.419097580000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.858709300000000, 0.439611730000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.915416070000000, 0.107001230000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.191585160000000, 0.084583930000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.892998770000000, 0.808414840000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.964845020000000, 0.661783320000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.338216680000000, 0.303061700000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.696938300000000, 0.035154980000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18supercell: lattice: - [ 8.327822690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.163911350000000, 7.212106010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.724099530000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.624934560000000, 0.674839510000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.624934560000000, 0.674839510000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.624934560000000, 0.674839510000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.049904960000000, 0.375065440000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.049904960000000, 0.375065440000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.049904960000000, 0.375065440000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.325160490000000, 0.950095040000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.325160490000000, 0.950095040000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.325160490000000, 0.950095040000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: B # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666666666667 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833333333333333 ] mass: 10.811000 reduced_to: 10 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 10.811000 reduced_to: 13 - symbol: B # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333333333333 ] mass: 10.811000 reduced_to: 16 - symbol: B # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666666666666667 ] mass: 10.811000 reduced_to: 16 - symbol: O # 19 coordinates: [ 0.522562530000000, 0.729734150000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.522562530000000, 0.729734150000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.522562530000000, 0.729734150000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.270265850000000, 0.792828370000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.270265850000000, 0.792828370000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 24 coordinates: [ 0.270265850000000, 0.792828370000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 22 - symbol: O # 25 coordinates: [ 0.207171630000000, 0.477437470000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.207171630000000, 0.477437470000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.207171630000000, 0.477437470000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.580902420000000, 0.141290700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.580902420000000, 0.141290700000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.580902420000000, 0.141290700000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.560388270000000, 0.419097580000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.560388270000000, 0.419097580000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.560388270000000, 0.419097580000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.858709300000000, 0.439611730000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.858709300000000, 0.439611730000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.858709300000000, 0.439611730000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.915416070000000, 0.107001230000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.915416070000000, 0.107001230000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.915416070000000, 0.107001230000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.191585160000000, 0.084583930000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.191585160000000, 0.084583930000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.191585160000000, 0.084583930000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.892998770000000, 0.808414840000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.892998770000000, 0.808414840000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.892998770000000, 0.808414840000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: Cd # 46 coordinates: [ 0.964845020000000, 0.661783320000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 46 - symbol: Cd # 47 coordinates: [ 0.964845020000000, 0.661783320000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 46 - symbol: Cd # 48 coordinates: [ 0.964845020000000, 0.661783320000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 46 - symbol: Cd # 49 coordinates: [ 0.338216680000000, 0.303061700000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.338216680000000, 0.303061700000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 51 coordinates: [ 0.338216680000000, 0.303061700000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.696938300000000, 0.035154980000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 52 - symbol: Cd # 53 coordinates: [ 0.696938300000000, 0.035154980000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 52 - symbol: Cd # 54 coordinates: [ 0.696938300000000, 0.035154980000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 52born_effective_charge:- # 1 (Li) - [ 1.114988340000000, -0.024746290000000, 0.000000000000000 ] - [ -0.025396900000000, 1.048658870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.968752410000000 ]- # 2 (Li) - [ 1.086953875683144, 0.041582605560232, 0.000000000000000 ] - [ 0.040931995480020, 1.076693334316855, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.968752410000000 ]- # 3 (Li) - [ 1.043528599316179, -0.015860400467512, 0.000000000000000 ] - [ -0.016511010572133, 1.120118610683821, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.968752410000000 ]- # 4 (B) - [ 2.530580420000000, -0.668185370000000, 0.000000000000000 ] - [ 0.668185370000000, 2.530580420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.556726690000000 ]- # 5 (B) - [ 2.834692780000000, -0.718095390000000, 0.000000000000000 ] - [ 0.718095390000000, 2.834692780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.348700280000000 ]- # 6 (B) - [ 2.871444640000000, -0.665890010000000, 0.000000000000000 ] - [ 0.665890020000000, 2.871444650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.305587150000000 ]- # 7 (O) - [ -2.197222380000000, -0.218710420000000, 0.000000000000000 ] - [ -0.584153840000000, -1.795073840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107527180000000 ]- # 8 (O) - [ -2.243261397714627, 0.557573201116954, 0.000000000000000 ] - [ 0.192129780569285, -1.749034822285373, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107527180000000 ]- # 9 (O) - [ -1.547960552665405, 0.209302349010972, 0.000000000000000 ] - [ -0.156141070355556, -2.444335667334595, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107527180000000 ]- # 10 (O) - [ -1.518557970000000, 0.454314500000000, 0.000000000000000 ] - [ 0.098191680000000, -2.545656350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.375986750000000 ]- # 11 (O) - [ -2.528123948951063, 0.484681510532438, 0.000000000000000 ] - [ 0.128558689113690, -1.536090371048938, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.375986750000000 ]- # 12 (O) - [ -2.049639561419276, -0.404811779556140, 0.000000000000000 ] - [ -0.760934599757048, -2.014574758580724, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.375986750000000 ]- # 13 (O) - [ -2.447602900000000, 0.582315980000000, 0.000000000000000 ] - [ 0.264829130000000, -1.611232890000000, 0.000000000000000 ] - 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