# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4396ebe8-3434-4b14-949f-dd312c2c1a49/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 Ca3VN3 / Cmcm (63) / materials id 9029](https://mdr.nims.go.jp/datasets/6f41024b-35b9-4cda-aabc-9fc4e7ea87f7) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ca # 9 coordinates: [ 0.891267620000000, 0.108732380000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.108732380000000, 0.891267620000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.828700460000000, 0.597790920000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.171299540000000, 0.402209080000000, 0.250000000000000 ] mass: 40.078000 - symbol: V # 13 coordinates: [ 0.303177950000000, 0.696822050000000, 0.750000000000000 ] mass: 50.941500 - symbol: V # 14 coordinates: [ 0.696822050000000, 0.303177950000000, 0.250000000000000 ] mass: 50.941500 reciprocal_lattice: # without 2pi - [ 0.118604954013645, -0.097494839581079, 0.000000000000000 ] # a* - [ 0.118604954013645, 0.097494839581079, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.199120684649553 ] # c*unit_cell: lattice: - [ 8.431351019999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.256953129999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.022079960000000 ] # c points: - symbol: N # 1 coordinates: [ 0.694741550000000, 0.876199340000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.305258450000000, 0.123800660000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.626921410000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.373078590000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.305258450000000, 0.876199340000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.694741550000000, 0.123800660000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.194741550000000, 0.376199340000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.805258450000000, 0.623800660000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 2 - 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symbol: Ca # 18 coordinates: [ 0.286754310000000, 0.115454770000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.213245690000000, 0.615454770000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 20 coordinates: [ 0.786754310000000, 0.384545230000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.108732380000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.891267620000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 23 coordinates: [ 0.213245690000000, 0.384545230000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.786754310000000, 0.615454770000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: V # 25 coordinates: [ 0.500000000000000, 0.196822050000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 25 - symbol: V # 26 coordinates: [ 0.500000000000000, 0.803177950000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 26 - symbol: V # 27 coordinates: [ 0.000000000000000, 0.696822050000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 25 - symbol: V # 28 coordinates: [ 0.000000000000000, 0.303177950000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 26supercell: lattice: - [ 16.862702039999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.256953129999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.044159920000000 ] # c points: - symbol: N # 1 coordinates: [ 0.347370775000000, 0.876199340000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.847370775000000, 0.876199340000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.347370775000000, 0.876199340000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.847370775000000, 0.876199340000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.152629225000000, 0.123800660000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 5 - 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symbol: Ca # 69 coordinates: [ 0.143377155000000, 0.115454770000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.643377155000000, 0.115454770000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.143377155000000, 0.115454770000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.643377155000000, 0.115454770000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.106622845000000, 0.615454770000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 74 coordinates: [ 0.606622845000000, 0.615454770000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 75 coordinates: [ 0.106622845000000, 0.615454770000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 76 coordinates: [ 0.606622845000000, 0.615454770000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 77 coordinates: [ 0.393377155000000, 0.384545230000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 78 coordinates: [ 0.893377155000000, 0.384545230000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 79 coordinates: [ 0.393377155000000, 0.384545230000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 80 coordinates: [ 0.893377155000000, 0.384545230000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 81 coordinates: [ 0.000000000000000, 0.108732380000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 82 coordinates: [ 0.500000000000000, 0.108732380000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 83 coordinates: [ 0.000000000000000, 0.108732380000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 84 coordinates: [ 0.500000000000000, 0.108732380000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 85 coordinates: [ 0.000000000000000, 0.891267620000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 86 coordinates: [ 0.500000000000000, 0.891267620000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 87 coordinates: [ 0.000000000000000, 0.891267620000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 88 coordinates: [ 0.500000000000000, 0.891267620000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 89 coordinates: [ 0.106622845000000, 0.384545230000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 90 coordinates: [ 0.606622845000000, 0.384545230000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 91 coordinates: [ 0.106622845000000, 0.384545230000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 92 coordinates: [ 0.606622845000000, 0.384545230000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 93 coordinates: [ 0.393377155000000, 0.615454770000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 94 coordinates: [ 0.893377155000000, 0.615454770000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 95 coordinates: [ 0.393377155000000, 0.615454770000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 96 coordinates: [ 0.893377155000000, 0.615454770000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: V # 97 coordinates: [ 0.250000000000000, 0.196822050000000, 0.375000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 98 coordinates: [ 0.750000000000000, 0.196822050000000, 0.375000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 99 coordinates: [ 0.250000000000000, 0.196822050000000, 0.875000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 100 coordinates: [ 0.750000000000000, 0.196822050000000, 0.875000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 101 coordinates: [ 0.250000000000000, 0.803177950000000, 0.125000000000000 ] mass: 50.941500 reduced_to: 101 - symbol: V # 102 coordinates: [ 0.750000000000000, 0.803177950000000, 0.125000000000000 ] mass: 50.941500 reduced_to: 101 - symbol: V # 103 coordinates: [ 0.250000000000000, 0.803177950000000, 0.625000000000000 ] mass: 50.941500 reduced_to: 101 - symbol: V # 104 coordinates: [ 0.750000000000000, 0.803177950000000, 0.625000000000000 ] mass: 50.941500 reduced_to: 101 - symbol: V # 105 coordinates: [ 0.000000000000000, 0.696822050000000, 0.375000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 106 coordinates: [ 0.500000000000000, 0.696822050000000, 0.375000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 107 coordinates: [ 0.000000000000000, 0.696822050000000, 0.875000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 108 coordinates: [ 0.500000000000000, 0.696822050000000, 0.875000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 109 coordinates: [ 0.000000000000000, 0.303177950000000, 0.125000000000000 ] mass: 50.941500 reduced_to: 101 - symbol: V # 110 coordinates: [ 0.500000000000000, 0.303177950000000, 0.125000000000000 ] mass: 50.941500 reduced_to: 101 - symbol: V # 111 coordinates: [ 0.000000000000000, 0.303177950000000, 0.625000000000000 ] mass: 50.941500 reduced_to: 101 - symbol: V # 112 coordinates: [ 0.500000000000000, 0.303177950000000, 0.625000000000000 ] mass: 50.941500 reduced_to: 101born_effective_charge:- # 1 (N) - [ -3.479490130000000, -0.723186420000000, 0.000000000000000 ] - [ -0.701857440000000, -2.171291710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.179522030000000 ]- # 2 (N) - [ -3.479490130000000, -0.723186420000000, 0.000000000000000 ] - [ -0.701857440000000, -2.171291710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.179522030000000 ]- # 3 (N) - [ -2.254063680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.966313330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.857610980000000 ]- # 4 (N) - [ -2.254063680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.966313330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.857610980000000 ]- # 5 (N) - [ -3.479490130000000, 0.723186420000000, 0.000000000000000 ] - [ 0.701857440000000, -2.171291710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.179522030000000 ]- # 6 (N) - [ -3.479490130000000, 0.723186420000000, 0.000000000000000 ] - 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