# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5df54a35-8ba7-4431-a3f5-ffe5efb41b39/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 Na2BeF4 / P2_1/c (14) / materials id 3855](https://mdr.nims.go.jp/datasets/286980fd-3786-4da2-8344-f411451a4e2f) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.564530780000000, 0.000000000000000, -0.001273640000000 ] # a - [ 0.000000000000000, 7.989325330000000, 0.000000000000000 ] # b - [ -4.209679220000000, 0.000000000000000, 7.789041050000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.245655690000000, 0.696056800000000, 0.538245930000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.754344310000000, 0.303943200000000, 0.461754070000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.245655690000000, 0.803943200000000, 0.038245930000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.754344310000000, 0.196056800000000, 0.961754070000000 ] mass: 9.012182 - symbol: F # 5 coordinates: [ 0.515603140000000, 0.181449080000000, 0.432669130000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.484396860000000, 0.681449080000000, 0.067330870000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.484396860000000, 0.818550920000000, 0.567330870000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.515603140000000, 0.318550920000000, 0.932669130000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.787999670000000, 0.066335420000000, 0.101200980000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.787999670000000, 0.433664580000000, 0.601200980000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.212000330000000, 0.566335420000000, 0.398799020000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.212000330000000, 0.933664580000000, 0.898799020000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.674252990000000, 0.106841130000000, 0.790221960000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.325747010000000, 0.606841130000000, 0.709778040000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.325747010000000, 0.893158870000000, 0.209778040000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.674252990000000, 0.393158870000000, 0.290221960000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.017684410000000, 0.304840960000000, 0.021197650000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.982315590000000, 0.804840960000000, 0.478802350000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.982315590000000, 0.695159040000000, 0.978802350000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.017684410000000, 0.195159040000000, 0.521197650000000 ] mass: 18.998403 - symbol: Na # 21 coordinates: [ 0.587281180000000, 0.656329910000000, 0.374208990000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.412718820000000, 0.156329910000000, 0.125791010000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.412718820000000, 0.343670090000000, 0.625791010000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.587281180000000, 0.843670090000000, 0.874208990000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.854581960000000, 0.513384930000000, 0.135229290000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.145418040000000, 0.013384930000000, 0.364770710000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.145418040000000, 0.486615070000000, 0.864770710000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.854581960000000, 0.986615070000000, 0.635229290000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.179731905290354, 0.000000000000000, 0.097138230754582 ] # a* - [ 0.000000000000000, 0.125167014571930, 0.000000000000000 ] # b* - [ 0.000029389207527, 0.000000000000000, 0.128401392766600 ] # c*unit_cell: lattice: - [ 5.564530780000000, 0.000000000000000, -0.001273640000000 ] # a - [ 0.000000000000000, 7.989325330000000, 0.000000000000000 ] # b - [ -4.209679220000000, 0.000000000000000, 7.789041050000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.245655690000000, 0.696056800000000, 0.538245930000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.754344310000000, 0.303943200000000, 0.461754070000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.245655690000000, 0.803943200000000, 0.038245930000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.754344310000000, 0.196056800000000, 0.961754070000000 ] mass: 9.012182 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.515603140000000, 0.181449080000000, 0.432669130000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.484396860000000, 0.681449080000000, 0.067330870000000 ] mass: 18.998403 reduced_to: 6 - 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symbol: Na # 25 coordinates: [ 0.854581960000000, 0.513384930000000, 0.135229290000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.145418040000000, 0.013384930000000, 0.364770710000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.145418040000000, 0.486615070000000, 0.864770710000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.854581960000000, 0.986615070000000, 0.635229290000000 ] mass: 22.989769 reduced_to: 28supercell: lattice: - [ 11.129061560000000, 0.000000000000000, -0.002547280000000 ] # a - [ 0.000000000000000, 15.978650660000000, 0.000000000000000 ] # b - [ -4.209679220000000, 0.000000000000000, 7.789041050000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.122827845000000, 0.348028400000000, 0.538245930000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.622827845000000, 0.348028400000000, 0.538245930000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.122827845000000, 0.848028400000000, 0.538245930000000 ] mass: 9.012182 reduced_to: 1 - 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symbol: F # 67 coordinates: [ 0.008842205000000, 0.652420480000000, 0.021197650000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.508842205000000, 0.652420480000000, 0.021197650000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.491157795000000, 0.402420480000000, 0.478802350000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.991157795000000, 0.402420480000000, 0.478802350000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.491157795000000, 0.902420480000000, 0.478802350000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.991157795000000, 0.902420480000000, 0.478802350000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.491157795000000, 0.347579520000000, 0.978802350000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.991157795000000, 0.347579520000000, 0.978802350000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.491157795000000, 0.847579520000000, 0.978802350000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.991157795000000, 0.847579520000000, 0.978802350000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.008842205000000, 0.097579520000000, 0.521197650000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.508842205000000, 0.097579520000000, 0.521197650000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.008842205000000, 0.597579520000000, 0.521197650000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.508842205000000, 0.597579520000000, 0.521197650000000 ] mass: 18.998403 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.293640590000000, 0.328164955000000, 0.374208990000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.793640590000000, 0.328164955000000, 0.374208990000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.293640590000000, 0.828164955000000, 0.374208990000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.793640590000000, 0.828164955000000, 0.374208990000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.206359410000000, 0.078164955000000, 0.125791010000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.706359410000000, 0.078164955000000, 0.125791010000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.206359410000000, 0.578164955000000, 0.125791010000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.706359410000000, 0.578164955000000, 0.125791010000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.206359410000000, 0.171835045000000, 0.625791010000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.706359410000000, 0.171835045000000, 0.625791010000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.206359410000000, 0.671835045000000, 0.625791010000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.706359410000000, 0.671835045000000, 0.625791010000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.293640590000000, 0.421835045000000, 0.874208990000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.793640590000000, 0.421835045000000, 0.874208990000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.293640590000000, 0.921835045000000, 0.874208990000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.793640590000000, 0.921835045000000, 0.874208990000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 97 coordinates: [ 0.427290980000000, 0.256692465000000, 0.135229290000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 98 coordinates: [ 0.927290980000000, 0.256692465000000, 0.135229290000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 99 coordinates: [ 0.427290980000000, 0.756692465000000, 0.135229290000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 100 coordinates: [ 0.927290980000000, 0.756692465000000, 0.135229290000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 101 coordinates: [ 0.072709020000000, 0.006692465000000, 0.364770710000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 102 coordinates: [ 0.572709020000000, 0.006692465000000, 0.364770710000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 103 coordinates: [ 0.072709020000000, 0.506692465000000, 0.364770710000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 104 coordinates: [ 0.572709020000000, 0.506692465000000, 0.364770710000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 105 coordinates: [ 0.072709020000000, 0.243307535000000, 0.864770710000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 106 coordinates: [ 0.572709020000000, 0.243307535000000, 0.864770710000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 107 coordinates: [ 0.072709020000000, 0.743307535000000, 0.864770710000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 108 coordinates: [ 0.572709020000000, 0.743307535000000, 0.864770710000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 109 coordinates: [ 0.427290980000000, 0.493307535000000, 0.635229290000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 110 coordinates: [ 0.927290980000000, 0.493307535000000, 0.635229290000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 111 coordinates: [ 0.427290980000000, 0.993307535000000, 0.635229290000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 112 coordinates: [ 0.927290980000000, 0.993307535000000, 0.635229290000000 ] mass: 22.989769 reduced_to: 109born_effective_charge:- # 1 (Be) - [ 1.637965020000000, -0.005101480000000, -0.005857540000000 ] - [ 0.000983700000000, 1.654006250000000, -0.014208140000000 ] - [ -0.009353560000000, -0.007060050000000, 1.622854270000000 ]- # 2 (Be) - [ 1.637965020000000, -0.005101480000000, -0.005857540000000 ] - [ 0.000983700000000, 1.654006250000000, -0.014208140000000 ] - [ -0.009353560000000, -0.007060050000000, 1.622854270000000 ]- # 3 (Be) - [ 1.637965020000000, 0.005101480000000, -0.005857540000000 ] - [ -0.000983700000000, 1.654006250000000, 0.014208140000000 ] - [ -0.009353560000000, 0.007060050000000, 1.622854270000000 ]- # 4 (Be) - [ 1.637965020000000, 0.005101480000000, -0.005857540000000 ] - [ -0.000983700000000, 1.654006250000000, 0.014208140000000 ] - [ -0.009353560000000, 0.007060050000000, 1.622854270000000 ]- # 5 (F) - [ -1.044911400000000, -0.213309450000000, -0.034525410000000 ] - [ -0.216540290000000, -0.952855070000000, -0.060632350000000 ] - [ -0.031577940000000, -0.057994300000000, -0.831560430000000 ]- # 6 (F) - [ -1.044911400000000, 0.213309450000000, -0.034525410000000 ] - [ 0.216540290000000, -0.952855070000000, 0.060632350000000 ] - [ -0.031577940000000, 0.057994300000000, -0.831560430000000 ]- # 7 (F) - [ -1.044911400000000, -0.213309450000000, -0.034525410000000 ] - [ -0.216540290000000, -0.952855070000000, -0.060632350000000 ] - [ -0.031577940000000, -0.057994300000000, -0.831560430000000 ]- # 8 (F) - [ -1.044911400000000, 0.213309450000000, -0.034525410000000 ] - [ 0.216540290000000, -0.952855070000000, 0.060632350000000 ] - [ -0.031577940000000, 0.057994300000000, -0.831560430000000 ]- # 9 (F) - [ -0.840097930000000, -0.049623400000000, 0.060368460000000 ] - [ -0.054072650000000, -0.953159510000000, 0.172106750000000 ] - [ 0.067590570000000, 0.169029660000000, -0.999186080000000 ]- # 10 (F) - [ -0.840097930000000, 0.049623400000000, 0.060368460000000 ] - [ 0.054072650000000, -0.953159510000000, -0.172106750000000 ] - [ 0.067590570000000, -0.169029660000000, -0.999186080000000 ]- # 11 (F) - [ -0.840097930000000, 0.049623400000000, 0.060368460000000 ] - [ 0.054072650000000, -0.953159510000000, -0.172106750000000 ] - [ 0.067590570000000, -0.169029660000000, -0.999186080000000 ]- # 12 (F) - [ -0.840097930000000, -0.049623400000000, 0.060368460000000 ] - [ -0.054072650000000, -0.953159510000000, 0.172106750000000 ] - [ 0.067590570000000, 0.169029660000000, -0.999186080000000 ]- # 13 (F) - [ -0.765529840000000, 0.050885900000000, 0.097873950000000 ] - [ 0.055389980000000, -0.916659940000000, -0.141905490000000 ] - [ 0.096704070000000, -0.138919490000000, -1.100136410000000 ]- # 14 (F) - [ -0.765529840000000, -0.050885900000000, 0.097873950000000 ] - [ -0.055389980000000, -0.916659940000000, 0.141905490000000 ] - [ 0.096704070000000, 0.138919490000000, -1.100136410000000 ]- # 15 (F) - [ -0.765529840000000, 0.050885900000000, 0.097873950000000 ] - [ 0.055389980000000, -0.916659940000000, -0.141905490000000 ] - [ 0.096704070000000, -0.138919490000000, -1.100136410000000 ]- # 16 (F) - [ -0.765529840000000, -0.050885900000000, 0.097873950000000 ] - [ -0.055389980000000, -0.916659940000000, 0.141905490000000 ] - [ 0.096704070000000, 0.138919490000000, -1.100136410000000 ]- # 17 (F) - [ -1.084737810000000, -0.174444510000000, -0.089770590000000 ] - [ -0.161072350000000, -0.935970760000000, -0.053256130000000 ] - [ -0.099607650000000, -0.054511390000000, -0.784129400000000 ]- # 18 (F) - [ -1.084737810000000, 0.174444510000000, -0.089770590000000 ] - [ 0.161072350000000, -0.935970760000000, 0.053256130000000 ] - [ -0.099607650000000, 0.054511390000000, -0.784129400000000 ]- # 19 (F) - [ -1.084737810000000, -0.174444510000000, -0.089770590000000 ] - [ -0.161072350000000, -0.935970760000000, -0.053256130000000 ] - [ -0.099607650000000, -0.054511390000000, -0.784129400000000 ]- # 20 (F) - [ -1.084737810000000, 0.174444510000000, -0.089770590000000 ] - [ 0.161072350000000, -0.935970760000000, 0.053256130000000 ] - [ -0.099607650000000, 0.054511390000000, -0.784129400000000 ]- # 21 (Na) - [ 1.050385830000000, -0.024253450000000, -0.010968670000000 ] - [ -0.039926840000000, 1.046049490000000, -0.048947010000000 ] - [ -0.014573700000000, -0.045348340000000, 1.031653380000000 ]- # 22 (Na) - [ 1.050385830000000, 0.024253450000000, -0.010968670000000 ] - [ 0.039926840000000, 1.046049490000000, 0.048947010000000 ] - [ -0.014573700000000, 0.045348340000000, 1.031653380000000 ]- # 23 (Na) - [ 1.050385830000000, -0.024253450000000, -0.010968670000000 ] - [ -0.039926840000000, 1.046049490000000, -0.048947010000000 ] - [ -0.014573700000000, -0.045348340000000, 1.031653380000000 ]- # 24 (Na) - [ 1.050385830000000, 0.024253450000000, -0.010968670000000 ] - [ 0.039926840000000, 1.046049490000000, 0.048947010000000 ] - [ -0.014573700000000, 0.045348340000000, 1.031653380000000 ]- # 25 (Na) - [ 1.046926140000000, 0.020442490000000, -0.017120200000000 ] - [ 0.023762250000000, 1.058589550000000, 0.020221350000000 ] - [ -0.009181800000000, 0.017476460000000, 1.060504660000000 ]- # 26 (Na) - [ 1.046926140000000, -0.020442490000000, -0.017120200000000 ] - [ -0.023762250000000, 1.058589550000000, -0.020221350000000 ] - [ -0.009181800000000, -0.017476460000000, 1.060504660000000 ]- # 27 (Na) - [ 1.046926140000000, 0.020442490000000, -0.017120200000000 ] - [ 0.023762250000000, 1.058589550000000, 0.020221350000000 ] - [ -0.009181800000000, 0.017476460000000, 1.060504660000000 ]- # 28 (Na) - [ 1.046926140000000, -0.020442490000000, -0.017120200000000 ] - [ -0.023762250000000, 1.058589550000000, -0.020221350000000 ] - [ -0.009181800000000, -0.017476460000000, 1.060504660000000 ]dielectric_constant: - [ 1.800473290000000, 0.000000000000000, -0.004425900000000 ] - [ 0.000000000000000, 1.803750310000000, 0.000000000000000 ] - [ -0.004425850000000, 0.000000000000000, 1.798459590000000 ]displacements:- atom: 1 displacement: [ 0.0099999997380573, 0.0000000000000000, -0.0000022888542035 ] forces: - 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