# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/cc7bb55d-917a-4b6c-9e97-cc7d2ae55f09/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 Cd4As2I3 / Pa-3 (205) / materials id 27528](https://mdr.nims.go.jp/datasets/dce23c17-d3a4-4323-8e0a-ea3b131b11f7) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: As # 9 coordinates: [ 0.446110050000005, 0.446110050000005, 0.446110050000005 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.053889949999995, 0.553889949999995, 0.946110050000005 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.946110050000005, 0.053889949999995, 0.553889949999995 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.553889949999995, 0.946110050000005, 0.053889949999995 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.553889949999995, 0.553889949999995, 0.553889949999995 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.946110050000005, 0.446110050000005, 0.053889949999995 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.053889949999995, 0.946110050000005, 0.446110050000005 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.446110050000005, 0.053889949999995, 0.946110050000005 ] mass: 74.921600 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.032608920000004, 0.996655570000038, 0.253988690000004 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.253988690000004, 0.032608920000004, 0.996655570000038 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.996655570000038, 0.253988690000004, 0.032608920000004 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.503344429999962, 0.746011309999996, 0.532608920000004 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.753988690000004, 0.467391079999996, 0.003344429999962 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.003344429999962, 0.753988690000004, 0.467391079999996 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.246011309999996, 0.967391079999996, 0.496655570000038 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.746011309999996, 0.532608920000004, 0.503344429999962 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.496655570000038, 0.246011309999996, 0.967391079999996 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.532608920000004, 0.503344429999962, 0.746011309999996 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.967391079999996, 0.496655570000038, 0.246011309999996 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.467391079999996, 0.003344429999962, 0.753988690000004 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.967391079999996, 0.003344429999962, 0.746011309999996 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.746011309999996, 0.967391079999996, 0.003344429999962 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.003344429999962, 0.746011309999996, 0.967391079999996 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.496655570000038, 0.253988690000004, 0.467391079999996 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 33 coordinates: [ 0.246011309999996, 0.532608920000004, 0.996655570000038 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.996655570000038, 0.246011309999996, 0.532608920000004 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.753988690000004, 0.032608920000004, 0.503344429999962 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 36 coordinates: [ 0.253988690000004, 0.467391079999996, 0.496655570000038 ] mass: 112.411000 reduced_to: 36 - symbol: Cd # 37 coordinates: [ 0.503344429999962, 0.753988690000004, 0.032608920000004 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.467391079999996, 0.496655570000038, 0.253988690000004 ] mass: 112.411000 reduced_to: 38 - symbol: Cd # 39 coordinates: [ 0.032608920000004, 0.503344429999962, 0.753988690000004 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 40 coordinates: [ 0.532608920000004, 0.996655570000038, 0.246011309999996 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 41 coordinates: [ 0.219761690000001, 0.219761690000001, 0.219761690000001 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.280238309999999, 0.780238309999999, 0.719761690000001 ] mass: 112.411000 reduced_to: 42 - symbol: Cd # 43 coordinates: [ 0.719761690000001, 0.280238309999999, 0.780238309999999 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 44 coordinates: [ 0.780238309999999, 0.719761690000001, 0.280238309999999 ] mass: 112.411000 reduced_to: 44 - symbol: Cd # 45 coordinates: [ 0.780238309999999, 0.780238309999999, 0.780238309999999 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.719761690000001, 0.219761690000001, 0.280238309999999 ] mass: 112.411000 reduced_to: 46 - symbol: Cd # 47 coordinates: [ 0.280238309999999, 0.719761690000001, 0.219761690000001 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 48 coordinates: [ 0.219761690000001, 0.280238309999999, 0.719761690000001 ] mass: 112.411000 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.189467140000004, 0.440184680000007, 0.259306860000002 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.259306860000002, 0.189467140000004, 0.440184680000007 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.440184680000007, 0.259306860000002, 0.189467140000004 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.059815319999993, 0.740693139999998, 0.689467140000004 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.759306860000002, 0.310532859999996, 0.559815319999993 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.559815319999993, 0.759306860000002, 0.310532859999996 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.240693139999998, 0.810532859999996, 0.940184680000007 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.740693139999998, 0.689467140000004, 0.059815319999993 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.940184680000007, 0.240693139999998, 0.810532859999996 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.689467140000004, 0.059815319999993, 0.740693139999998 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.810532859999996, 0.940184680000007, 0.240693139999998 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.310532859999996, 0.559815319999993, 0.759306860000002 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.810532859999996, 0.559815319999993, 0.740693139999998 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.740693139999998, 0.810532859999996, 0.559815319999993 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.559815319999993, 0.740693139999998, 0.810532859999996 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.940184680000007, 0.259306860000002, 0.310532859999996 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.240693139999998, 0.689467140000004, 0.440184680000007 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.440184680000007, 0.240693139999998, 0.689467140000004 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.759306860000002, 0.189467140000004, 0.059815319999993 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.259306860000002, 0.310532859999996, 0.940184680000007 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.059815319999993, 0.759306860000002, 0.189467140000004 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.310532859999996, 0.940184680000007, 0.259306860000002 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.189467140000004, 0.059815319999993, 0.759306860000002 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.689467140000004, 0.440184680000007, 0.240693139999998 ] mass: 126.904470 reduced_to: 72nac: born_effective_charge: - # 1 (As) - [ -1.478247589999999, 0.155897010000000, 0.180107870000000 ] - [ 0.180107870000000, -1.478247589999999, 0.155897010000000 ] - [ 0.155897010000000, 0.180107870000000, -1.478247589999999 ] - # 2 (As) - [ -1.478247589999999, 0.155897010000000, -0.180107870000000 ] - [ 0.180107870000000, -1.478247589999999, -0.155897010000000 ] - [ -0.155897010000000, -0.180107870000000, -1.478247589999999 ] - # 3 (As) - [ -1.478247589999999, -0.155897010000000, -0.180107870000000 ] - [ -0.180107870000000, -1.478247589999999, 0.155897010000000 ] - [ -0.155897010000000, 0.180107870000000, -1.478247589999999 ] - # 4 (As) - [ -1.478247589999999, -0.155897010000000, 0.180107870000000 ] - [ -0.180107870000000, -1.478247589999999, -0.155897010000000 ] - [ 0.155897010000000, -0.180107870000000, -1.478247589999999 ] - # 5 (As) - [ -1.478247589999999, 0.155897010000000, 0.180107870000000 ] - [ 0.180107870000000, -1.478247589999999, 0.155897010000000 ] - [ 0.155897010000000, 0.180107870000000, -1.478247589999999 ] - # 6 (As) - [ -1.478247589999999, 0.155897010000000, -0.180107870000000 ] - [ 0.180107870000000, -1.478247589999999, -0.155897010000000 ] - [ -0.155897010000000, -0.180107870000000, -1.478247589999999 ] - # 7 (As) - [ -1.478247589999999, -0.155897010000000, -0.180107870000000 ] - [ -0.180107870000000, -1.478247589999999, 0.155897010000000 ] - [ -0.155897010000000, 0.180107870000000, -1.478247589999999 ] - # 8 (As) - [ -1.478247589999999, -0.155897010000000, 0.180107870000000 ] - [ -0.180107870000000, -1.478247589999999, -0.155897010000000 ] - [ 0.155897010000000, -0.180107870000000, -1.478247589999999 ] - # 9 (As) - [ -1.136767369999999, 0.269049710000000, 0.338389670000000 ] - [ 0.338389670000000, -1.136767370000000, 0.269049710000000 ] - [ 0.269049710000000, 0.338389670000000, -1.136767370000000 ] - # 10 (As) - [ -1.136767369999999, 0.269049710000000, -0.338389670000000 ] - [ 0.338389670000000, -1.136767370000000, -0.269049710000000 ] - [ -0.269049710000000, -0.338389670000000, -1.136767370000000 ] - # 11 (As) - [ -1.136767369999999, -0.269049710000000, -0.338389670000000 ] - [ -0.338389670000000, -1.136767370000000, 0.269049710000000 ] - [ -0.269049710000000, 0.338389670000000, -1.136767370000000 ] - # 12 (As) - [ -1.136767369999999, -0.269049710000000, 0.338389670000000 ] - [ -0.338389670000000, -1.136767370000000, -0.269049710000000 ] - [ 0.269049710000000, -0.338389670000000, -1.136767370000000 ] - # 13 (As) - [ -1.136767369999999, 0.269049710000000, 0.338389670000000 ] - [ 0.338389670000000, -1.136767370000000, 0.269049710000000 ] - [ 0.269049710000000, 0.338389670000000, -1.136767370000000 ] - # 14 (As) - [ -1.136767369999999, 0.269049710000000, -0.338389670000000 ] - [ 0.338389670000000, -1.136767370000000, -0.269049710000000 ] - [ -0.269049710000000, -0.338389670000000, -1.136767370000000 ] - # 15 (As) - [ -1.136767369999999, -0.269049710000000, -0.338389670000000 ] - [ -0.338389670000000, -1.136767370000000, 0.269049710000000 ] - [ -0.269049710000000, 0.338389670000000, -1.136767370000000 ] - # 16 (As) - [ -1.136767369999999, -0.269049710000000, 0.338389670000000 ] - [ -0.338389670000000, -1.136767370000000, -0.269049710000000 ] - [ 0.269049710000000, -0.338389670000000, -1.136767370000000 ] - # 17 (Cd) - [ 2.121202150000001, 0.398774650000000, -0.253247350000000 ] - [ 0.404915780000000, 2.076984270000000, -0.474211790000000 ] - [ 0.058188270000000, -0.169006330000000, 2.093050510000000 ] - # 18 (Cd) - [ 2.093050510000000, 0.058188270000000, -0.169006330000000 ] - [ -0.253247350000000, 2.121202150000001, 0.398774650000000 ] - [ -0.474211790000000, 0.404915780000000, 2.076984270000000 ] - # 19 (Cd) - [ 2.076984270000000, -0.474211790000000, 0.404915780000000 ] - [ -0.169006330000000, 2.093050510000000, 0.058188270000000 ] - [ 0.398774650000000, -0.253247350000000, 2.121202150000001 ] - # 20 (Cd) - [ 2.076984270000000, -0.474211790000000, -0.404915780000000 ] - [ -0.169006330000000, 2.093050510000000, -0.058188270000000 ] - [ -0.398774650000000, 0.253247350000000, 2.121202150000001 ] - # 21 (Cd) - [ 2.093050510000000, -0.058188270000000, 0.169006330000000 ] - [ 0.253247350000000, 2.121202150000001, 0.398774650000000 ] - [ 0.474211790000000, 0.404915780000000, 2.076984270000000 ] - # 22 (Cd) - [ 2.076984270000000, 0.474211790000000, 0.404915780000000 ] - [ 0.169006330000000, 2.093050510000000, -0.058188270000000 ] - [ 0.398774650000000, 0.253247350000000, 2.121202150000001 ] - # 23 (Cd) - [ 2.093050510000000, 0.058188270000000, 0.169006330000000 ] - [ -0.253247350000000, 2.121202150000001, -0.398774650000000 ] - [ 0.474211790000000, -0.404915780000000, 2.076984270000000 ] - # 24 (Cd) - [ 2.093050510000000, -0.058188270000000, -0.169006330000000 ] - [ 0.253247350000000, 2.121202150000001, -0.398774650000000 ] - [ -0.474211790000000, -0.404915780000000, 2.076984270000000 ] - # 25 (Cd) - [ 2.076984270000000, 0.474211790000000, -0.404915780000000 ] - [ 0.169006330000000, 2.093050510000000, 0.058188270000000 ] - [ -0.398774650000000, -0.253247350000000, 2.121202150000001 ] - # 26 (Cd) - [ 2.121202150000001, -0.398774650000000, 0.253247350000000 ] - [ -0.404915780000000, 2.076984270000000, -0.474211790000000 ] - [ -0.058188270000000, -0.169006330000000, 2.093050510000000 ] - # 27 (Cd) - [ 2.121202150000001, -0.398774650000000, -0.253247350000000 ] - [ -0.404915780000000, 2.076984270000000, 0.474211790000000 ] - [ 0.058188270000000, 0.169006330000000, 2.093050510000000 ] - # 28 (Cd) - [ 2.121202150000001, 0.398774650000000, 0.253247350000000 ] - [ 0.404915780000000, 2.076984270000000, 0.474211790000000 ] - [ -0.058188270000000, 0.169006330000000, 2.093050510000000 ] - # 29 (Cd) - [ 2.121202150000001, 0.398774650000000, -0.253247350000000 ] - [ 0.404915780000000, 2.076984270000000, -0.474211790000000 ] - [ 0.058188270000000, -0.169006330000000, 2.093050510000000 ] - # 30 (Cd) - [ 2.093050510000000, 0.058188270000000, -0.169006330000000 ] - [ -0.253247350000000, 2.121202150000001, 0.398774650000000 ] - [ -0.474211790000000, 0.404915780000000, 2.076984270000000 ] - # 31 (Cd) - [ 2.076984270000000, -0.474211790000000, 0.404915780000000 ] - [ -0.169006330000000, 2.093050510000000, 0.058188270000000 ] - [ 0.398774650000000, -0.253247350000000, 2.121202150000001 ] - # 32 (Cd) - [ 2.076984270000000, -0.474211790000000, -0.404915780000000 ] - [ -0.169006330000000, 2.093050510000000, -0.058188270000000 ] - [ -0.398774650000000, 0.253247350000000, 2.121202150000001 ] - # 33 (Cd) - [ 2.093050510000000, -0.058188270000000, 0.169006330000000 ] - [ 0.253247350000000, 2.121202150000001, 0.398774650000000 ] - [ 0.474211790000000, 0.404915780000000, 2.076984270000000 ] - # 34 (Cd) - [ 2.076984270000000, 0.474211790000000, 0.404915780000000 ] - [ 0.169006330000000, 2.093050510000000, -0.058188270000000 ] - [ 0.398774650000000, 0.253247350000000, 2.121202150000001 ] - # 35 (Cd) - [ 2.093050510000000, 0.058188270000000, 0.169006330000000 ] - [ -0.253247350000000, 2.121202150000001, -0.398774650000000 ] - [ 0.474211790000000, -0.404915780000000, 2.076984270000000 ] - # 36 (Cd) - [ 2.093050510000000, -0.058188270000000, -0.169006330000000 ] - [ 0.253247350000000, 2.121202150000001, -0.398774650000000 ] - [ -0.474211790000000, -0.404915780000000, 2.076984270000000 ] - # 37 (Cd) - [ 2.076984270000000, 0.474211790000000, -0.404915780000000 ] - [ 0.169006330000000, 2.093050510000000, 0.058188270000000 ] - [ -0.398774650000000, -0.253247350000000, 2.121202150000001 ] - # 38 (Cd) - [ 2.121202150000001, -0.398774650000000, 0.253247350000000 ] - [ -0.404915780000000, 2.076984270000000, -0.474211790000000 ] - [ -0.058188270000000, -0.169006330000000, 2.093050510000000 ] - # 39 (Cd) - [ 2.121202150000001, -0.398774650000000, -0.253247350000000 ] - [ -0.404915780000000, 2.076984270000000, 0.474211790000000 ] - [ 0.058188270000000, 0.169006330000000, 2.093050510000000 ] - # 40 (Cd) - [ 2.121202150000001, 0.398774650000000, 0.253247350000000 ] - [ 0.404915780000000, 2.076984270000000, 0.474211790000000 ] - [ -0.058188270000000, 0.169006330000000, 2.093050510000000 ] - # 41 (Cd) - [ 2.157051470000000, 0.029981900000000, 0.118098120000000 ] - [ 0.118098120000000, 2.157051470000000, 0.029981900000000 ] - [ 0.029981900000000, 0.118098120000000, 2.157051470000000 ] - # 42 (Cd) - [ 2.157051470000000, 0.029981900000000, -0.118098120000000 ] - [ 0.118098120000000, 2.157051470000000, -0.029981900000000 ] - [ -0.029981900000000, -0.118098120000000, 2.157051470000000 ] - # 43 (Cd) - [ 2.157051470000000, -0.029981900000000, -0.118098120000000 ] - [ -0.118098120000000, 2.157051470000000, 0.029981900000000 ] - [ -0.029981900000000, 0.118098120000000, 2.157051470000000 ] - # 44 (Cd) - [ 2.157051470000000, -0.029981900000000, 0.118098120000000 ] - [ -0.118098120000000, 2.157051470000000, -0.029981900000000 ] - [ 0.029981900000000, -0.118098120000000, 2.157051470000000 ] - # 45 (Cd) - [ 2.157051470000000, 0.029981900000000, 0.118098120000000 ] - [ 0.118098120000000, 2.157051470000000, 0.029981900000000 ] - [ 0.029981900000000, 0.118098120000000, 2.157051470000000 ] - # 46 (Cd) - [ 2.157051470000000, 0.029981900000000, -0.118098120000000 ] - [ 0.118098120000000, 2.157051470000000, -0.029981900000000 ] - [ -0.029981900000000, -0.118098120000000, 2.157051470000000 ] - # 47 (Cd) - [ 2.157051470000000, -0.029981900000000, -0.118098120000000 ] - [ -0.118098120000000, 2.157051470000000, 0.029981900000000 ] - [ -0.029981900000000, 0.118098120000000, 2.157051470000000 ] - # 48 (Cd) - [ 2.157051470000000, -0.029981900000000, 0.118098120000000 ] - [ -0.118098120000000, 2.157051470000000, -0.029981900000000 ] - [ 0.029981900000000, -0.118098120000000, 2.157051470000000 ] - # 49 (I) - [ -2.141148929999999, 0.323796390000000, -0.238702500000000 ] - [ 0.194918130000000, -1.931836330000000, 0.002715500000000 ] - [ -0.337760280000000, -0.036278990000000, -1.760288180000000 ] - # 50 (I) - [ -1.760288180000000, -0.337760280000000, -0.036278990000000 ] - [ -0.238702500000000, -2.141148930000000, 0.323796390000000 ] - [ 0.002715500000000, 0.194918130000000, -1.931836330000000 ] - # 51 (I) - [ -1.931836330000000, 0.002715500000000, 0.194918130000000 ] - [ -0.036278990000000, -1.760288180000000, -0.337760280000000 ] - [ 0.323796390000000, -0.238702500000000, -2.141148930000000 ] - # 52 (I) - [ -1.931836330000000, 0.002715500000000, -0.194918130000000 ] - [ -0.036278990000000, -1.760288180000000, 0.337760280000000 ] - [ -0.323796390000000, 0.238702500000000, -2.141148930000000 ] - # 53 (I) - [ -1.760288180000000, 0.337760280000000, 0.036278990000000 ] - [ 0.238702500000000, -2.141148930000000, 0.323796390000000 ] - [ -0.002715500000000, 0.194918130000000, -1.931836330000000 ] - # 54 (I) - [ -1.931836330000000, -0.002715500000000, 0.194918130000000 ] - [ 0.036278990000000, -1.760288180000000, 0.337760280000000 ] - [ 0.323796390000000, 0.238702500000000, -2.141148930000000 ] - # 55 (I) - [ -1.760288180000000, -0.337760280000000, 0.036278990000000 ] - [ -0.238702500000000, -2.141148930000000, -0.323796390000000 ] - [ -0.002715500000000, -0.194918130000000, -1.931836330000000 ] - # 56 (I) - [ -1.760288180000000, 0.337760280000000, -0.036278990000000 ] - [ 0.238702500000000, -2.141148930000000, -0.323796390000000 ] - [ 0.002715500000000, -0.194918130000000, -1.931836330000000 ] - # 57 (I) - [ -1.931836330000000, -0.002715500000000, -0.194918130000000 ] - [ 0.036278990000000, -1.760288180000000, -0.337760280000000 ] - [ -0.323796390000000, -0.238702500000000, -2.141148930000000 ] - # 58 (I) - [ -2.141148929999999, -0.323796390000000, 0.238702500000000 ] - [ -0.194918130000000, -1.931836330000000, 0.002715500000000 ] - [ 0.337760280000000, -0.036278990000000, -1.760288180000000 ] - # 59 (I) - [ -2.141148929999999, -0.323796390000000, -0.238702500000000 ] - [ -0.194918130000000, -1.931836330000000, -0.002715500000000 ] - [ -0.337760280000000, 0.036278990000000, -1.760288180000000 ] - # 60 (I) - [ -2.141148929999999, 0.323796390000000, 0.238702500000000 ] - [ 0.194918130000000, -1.931836330000000, -0.002715500000000 ] - [ 0.337760280000000, 0.036278990000000, -1.760288180000000 ] - # 61 (I) - [ -2.141148929999999, 0.323796390000000, -0.238702500000000 ] - [ 0.194918130000000, -1.931836330000000, 0.002715500000000 ] - [ -0.337760280000000, -0.036278990000000, -1.760288180000000 ] - # 62 (I) - [ -1.760288180000000, -0.337760280000000, -0.036278990000000 ] - [ -0.238702500000000, -2.141148930000000, 0.323796390000000 ] - [ 0.002715500000000, 0.194918130000000, -1.931836330000000 ] - # 63 (I) - [ -1.931836330000000, 0.002715500000000, 0.194918130000000 ] - [ -0.036278990000000, -1.760288180000000, -0.337760280000000 ] - [ 0.323796390000000, -0.238702500000000, -2.141148930000000 ] - # 64 (I) - [ -1.931836330000000, 0.002715500000000, -0.194918130000000 ] - [ -0.036278990000000, -1.760288180000000, 0.337760280000000 ] - [ -0.323796390000000, 0.238702500000000, -2.141148930000000 ] - # 65 (I) - [ -1.760288180000000, 0.337760280000000, 0.036278990000000 ] - [ 0.238702500000000, -2.141148930000000, 0.323796390000000 ] - [ -0.002715500000000, 0.194918130000000, -1.931836330000000 ] - # 66 (I) - [ -1.931836330000000, -0.002715500000000, 0.194918130000000 ] - [ 0.036278990000000, -1.760288180000000, 0.337760280000000 ] - [ 0.323796390000000, 0.238702500000000, -2.141148930000000 ] - # 67 (I) - [ -1.760288180000000, -0.337760280000000, 0.036278990000000 ] - [ -0.238702500000000, -2.141148930000000, -0.323796390000000 ] - [ -0.002715500000000, -0.194918130000000, -1.931836330000000 ] - # 68 (I) - [ -1.760288180000000, 0.337760280000000, -0.036278990000000 ] - [ 0.238702500000000, -2.141148930000000, -0.323796390000000 ] - [ 0.002715500000000, -0.194918130000000, -1.931836330000000 ] - # 69 (I) - [ -1.931836330000000, -0.002715500000000, -0.194918130000000 ] - [ 0.036278990000000, -1.760288180000000, -0.337760280000000 ] - [ -0.323796390000000, -0.238702500000000, -2.141148930000000 ] - # 70 (I) - [ -2.141148929999999, -0.323796390000000, 0.238702500000000 ] - [ -0.194918130000000, -1.931836330000000, 0.002715500000000 ] - [ 0.337760280000000, -0.036278990000000, -1.760288180000000 ] - # 71 (I) - [ -2.141148929999999, -0.323796390000000, -0.238702500000000 ] - [ -0.194918130000000, -1.931836330000000, -0.002715500000000 ] - [ -0.337760280000000, 0.036278990000000, -1.760288180000000 ] - # 72 (I) - [ -2.141148929999999, 0.323796390000000, 0.238702500000000 ] - [ 0.194918130000000, -1.931836330000000, -0.002715500000000 ] - [ 0.337760280000000, 0.036278990000000, -1.760288180000000 ] dielectric_constant: - [ 8.657664519999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.657664519999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.657664519999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0242039255031867, 0.0176043380755843, -0.0020633155737120 ] - [ 0.0299319059274487, 0.0002762716510711, -0.0020011700390457 ] - [ -0.0018945351793532, -0.0184471827240387, 0.0235820309982012 ] - 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