# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/04ac6b54-436b-4d80-837b-d370da7eed3b/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 K2AlF5 / P4/mmm (123) / materials id 9486](https://mdr.nims.go.jp/datasets/e6fcf45f-a555-4c9a-9043-41edcf5bdca2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 5.952211160000000, 0.000000000000000, 0.000000000000000 ] # a - 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[ 0.168004792356863, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.168004792356863, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.269486631551067 ] # c*unit_cell: lattice: - [ 5.952211160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.952211160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.710759210000000 ] # c points: - symbol: F # 1 coordinates: [ 0.786509713040266, 0.786509713040266, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.213490286959734, 0.786509713040266, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.786509713040266, 0.213490286959734, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.213490286959734, 0.213490286959734, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - 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atom: 53 pair_distance: 3.71075921 displacements: - [ 0.0062565574600109, 0.0000000000000000, 0.0078009928053795 ] - [ -0.0062565574600109, 0.0000000000000000, -0.0078009928053795 ] displacement_ids: [ 2201, 2202 ] - atom: 54 pair_distance: 7.01416792 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 2203, 2204 ] - atom: 56 pair_distance: 9.19931352 displacements: - [ 0.0062565574600109, 0.0000000000000000, 0.0078009928053795 ] - [ -0.0062565574600109, 0.0000000000000000, -0.0078009928053795 ] displacement_ids: [ 2205, 2206 ] - atom: 57 pair_distance: 7.42151842 displacements: - [ 0.0062565574600109, 0.0000000000000000, 0.0078009928053795 ] - [ -0.0062565574600109, 0.0000000000000000, -0.0078009928053795 ] displacement_ids: [ 2207, 2208 ] - atom: 58 pair_distance: 9.51355629 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 2209, 2210 ] - 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atom: 85 pair_distance: 3.50708396 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4355, 4356, 4357, 4358 ] - atom: 87 pair_distance: 6.90857841 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4359, 4360, 4361, 4362 ] - atom: 89 pair_distance: 6.31182269 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4363, 4364, 4365, 4366 ] - atom: 91 pair_distance: 8.67570881 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4367, 4368, 4369, 4370 ] - atom: 93 pair_distance: 6.31182269 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4371, 4372, 4373, 4374 ] - atom: 95 pair_distance: 8.67570881 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4375, 4376, 4377, 4378 ] - atom: 97 pair_distance: 0.00000000 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4379, 4380 ] - atom: 98 pair_distance: 5.95221116 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4381, 4382 ] - atom: 99 pair_distance: 5.95221116 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4383, 4384 ] - atom: 100 pair_distance: 8.41769775 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4385, 4386 ] - atom: 101 pair_distance: 3.71075921 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4387, 4388 ] - atom: 102 pair_distance: 7.01416792 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4389, 4390 ] - atom: 103 pair_distance: 7.01416792 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4391, 4392 ] - atom: 104 pair_distance: 9.19931352 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4393, 4394 ] - atom: 105 pair_distance: 7.42151842 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4395, 4396 ] - atom: 106 pair_distance: 9.51355629 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4397, 4398 ] - atom: 107 pair_distance: 9.51355629 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4399, 4400 ] - atom: 108 pair_distance: 11.22214645 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4401, 4402 ] - atom: 109 pair_distance: 3.71075921 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4403, 4404 ] - atom: 110 pair_distance: 7.01416792 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4405, 4406 ] - atom: 111 pair_distance: 7.01416792 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4407, 4408 ] - atom: 112 pair_distance: 9.19931352 displacements: - [ 0.0053039863489271, 0.0053039863489271, 0.0066132788857563 ] - [ -0.0053039863489271, -0.0053039863489271, -0.0066132788857563 ] displacement_ids: [ 4409, 4410 ] - atom: 113 pair_distance: 4.20884887 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: [ 4411, 4412, 4413, 4414, 4415, 4416 ] - atom: 117 pair_distance: 5.61107323 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: [ 4417, 4418, 4419, 4420, 4421, 4422 ] - atom: 121 pair_distance: 8.53190158 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: [ 4423, 4424, 4425, 4426, 4427, 4428 ] - atom: 125 pair_distance: 5.61107323 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: [ 4429, 4430, 4431, 4432, 4433, 4434 ]displacement_pair_info: number_of_singles: 18 number_of_pairs: 4416 duplicated_supercell_ids: # 0 means perfect supercell - [ 1699, 187 ] - [ 1919, 188 ] - [ 2139, 191 ] - [ 2275, 192 ] - [ 1700, 611 ] - [ 1920, 612 ] - [ 2140, 615 ] - [ 2276, 616 ] - [ 1703, 1019 ] - [ 1923, 1020 ] - [ 2141, 1021 ] - [ 2277, 1022 ] - [ 1704, 1435 ] - [ 1924, 1436 ] - [ 2142, 1437 ] - [ 2278, 1438 ] - [ 2877, 1133 ] - [ 3013, 1134 ] - [ 2878, 1549 ] - [ 3014, 1550 ] - [ 3147, 347 ] - [ 3367, 348 ] - [ 3587, 349 ] - [ 3795, 350 ] - [ 4003, 351 ] - [ 4219, 352 ] - [ 3148, 771 ] - [ 3368, 772 ] - [ 3588, 773 ] - [ 3796, 774 ] - [ 4004, 775 ] - [ 4220, 776 ] - [ 3151, 1187 ] - [ 3371, 1188 ] - [ 3591, 1189 ] - [ 3799, 1190 ] - [ 4007, 1191 ] - [ 4223, 1192 ] - [ 3152, 1603 ] - [ 3372, 1604 ] - [ 3592, 1605 ] - [ 3800, 1606 ] - [ 4008, 1607 ] - [ 4224, 1608 ] - [ 4101, 2245 ] - [ 4317, 2246 ] - [ 4102, 2381 ] - [ 4318, 2382 ] - [ 4133, 2981 ] - [ 4349, 2982 ] - [ 4134, 3117 ] - [ 4350, 3118 ] - [ 1286, 0 ] - [ 870, 0 ] - [ 1285, 0 ] - [ 869, 0 ]