# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e380702e-d825-4222-970c-94563cf39a92/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 [First-principles lattice thermal conductivity calculation for Ca3VN3 / Cmcm (63) / materials id 9029](https://mdr.nims.go.jp/datasets/377993f5-eea0-4708-8959-5c212c849dcb) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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: - [ 4.215660350000000, -5.128425804999999, 0.000000000000000 ] # a - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 5 pair_distance: 4.85166268 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 47, 48, 49, 50, 51, 52 ] - atom: 6 pair_distance: 6.26506616 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56, 57, 58 ] - atom: 9 pair_distance: 3.03864774 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 10 pair_distance: 7.25487257 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 11 pair_distance: 5.86979315 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 12 pair_distance: 8.82350654 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 13 pair_distance: 5.91395605 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 14 pair_distance: 8.85294709 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 19 pair_distance: 6.00040856 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 20 pair_distance: 7.19147593 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 21 pair_distance: 3.57138902 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 22 pair_distance: 9.15652709 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 25 pair_distance: 6.63871550 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 26 pair_distance: 6.63871550 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 119, 120, 121, 122 ] - atom: 27 pair_distance: 8.32427985 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 123, 124, 125, 126 ] - atom: 28 pair_distance: 8.32427985 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 127, 128, 129, 130 ] - atom: 29 pair_distance: 3.72498920 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 131, 132, 133, 134, 135, 136 ] - atom: 30 pair_distance: 8.32167592 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 137, 138, 139, 140, 141, 142 ] - atom: 33 pair_distance: 6.39722506 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 34 pair_distance: 3.63828472 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 147, 148, 149, 150 ] - atom: 35 pair_distance: 8.13299330 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 151, 152, 153, 154 ] - atom: 36 pair_distance: 6.20146815 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 37 pair_distance: 6.37320388 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 159, 160, 161, 162, 163, 164 ] - atom: 38 pair_distance: 3.59588027 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 165, 166, 167, 168, 169, 170 ] - atom: 41 pair_distance: 5.21238735 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 171, 172, 173, 174 ] - atom: 42 pair_distance: 9.08535786 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 175, 176, 177, 178 ] - atom: 43 pair_distance: 7.23809875 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 179, 180, 181, 182 ] - atom: 44 pair_distance: 10.38098353 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 183, 184, 185, 186 ] - atom: 45 pair_distance: 5.54789204 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 187, 188, 189, 190, 191, 192 ] - atom: 46 pair_distance: 5.54789204 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 193, 194, 195, 196, 197, 198 ] - atom: 49 pair_distance: 2.45896480 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 199, 200, 201, 202 ] - atom: 50 pair_distance: 8.63153025 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 203, 204, 205, 206 ] - atom: 51 pair_distance: 5.59174386 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 207, 208, 209, 210 ] - atom: 52 pair_distance: 9.98621080 displacements: - [ 0.0085913980281512, 0.0000000000000000, 0.0051174094932769 ] - [ -0.0085913980281512, 0.0000000000000000, -0.0051174094932769 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 53 pair_distance: 4.25972146 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 215, 216, 217, 218, 219, 220 ] - atom: 54 pair_distance: 5.58813815 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 221, 222, 223, 224, 225, 226 ] - atom: 57 pair_distance: 4.06539599 displacements: - 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