# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/02fb46aa-7e49-4e73-b0d4-83db84bcf001/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 SrLi4N2 / I4_1/amd (141) / materials id 15845](https://mdr.nims.go.jp/datasets/562bb5c8-725a-4153-a5d2-49eada28020b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.891366075000000, 1.891366075000000, 13.337170765000000 ] # a - [ 1.891366075000000, -1.891366075000000, 13.337170765000000 ] # b - [ 1.891366075000000, 1.891366075000000, -13.337170765000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.646309655244593, 0.146309655244593, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.896309655244593, 0.896309655244593, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.321994296832003, 0.821994296832003, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.571994296832003, 0.571994296832003, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.428005703167997, 0.428005703167997, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.103690344755407, 0.103690344755407, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.853690344755407, 0.353690344755407, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.178005703167997, 0.678005703167997, 0.500000000000000 ] mass: 6.941000 - symbol: N # 9 coordinates: [ 0.181990224278326, 0.181990224278326, 0.000000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.931990224278326, 0.431990224278326, 0.500000000000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.568009775721674, 0.068009775721674, 0.500000000000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.818009775721674, 0.818009775721674, 0.000000000000000 ] mass: 14.006700 - symbol: Sr # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.264359188106935, 0.037489210328784 ] # a* - [ 0.264359188106935, 0.000000000000000, 0.037489210328784 ] # b* - [ 0.264359188106935, 0.264359188106935, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.782732150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.782732150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.674341530000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.146309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.396309655244593 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.321994296832003 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.071994296832003 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428005703167997 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103690344755407 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.353690344755407 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.178005703167997 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.646309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896309655244593 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.821994296832003 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571994296832003 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.928005703167997 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.603690344755407 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.853690344755407 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.678005703167997 ] mass: 6.941000 reduced_to: 8 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181990224278326 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.431990224278326 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.068009775721674 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.318009775721674 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.681990224278326 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.931990224278326 ] mass: 14.006700 reduced_to: 18 - symbol: N # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.568009775721674 ] mass: 14.006700 reduced_to: 19 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818009775721674 ] mass: 14.006700 reduced_to: 20 - symbol: Sr # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 26supercell: lattice: - [ 7.565464300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.565464300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.674341530000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.146309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.146309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.146309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.146309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.396309655244593 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.396309655244593 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.396309655244593 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.396309655244593 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.321994296832003 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.321994296832003 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.321994296832003 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.321994296832003 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.071994296832003 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.071994296832003 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.071994296832003 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.071994296832003 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428005703167997 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.428005703167997 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.428005703167997 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.428005703167997 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103690344755407 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.103690344755407 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.103690344755407 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.103690344755407 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.353690344755407 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.353690344755407 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.353690344755407 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.353690344755407 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.178005703167997 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.178005703167997 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.178005703167997 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.178005703167997 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.646309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.646309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.646309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.646309655244593 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896309655244593 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.896309655244593 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.896309655244593 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.896309655244593 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.821994296832003 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.821994296832003 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.821994296832003 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.821994296832003 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571994296832003 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.571994296832003 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.571994296832003 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.571994296832003 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.928005703167997 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.928005703167997 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.928005703167997 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.928005703167997 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.603690344755407 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.603690344755407 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.603690344755407 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.603690344755407 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.853690344755407 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.853690344755407 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.853690344755407 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.853690344755407 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.678005703167997 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.678005703167997 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.678005703167997 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.678005703167997 ] mass: 6.941000 reduced_to: 29 - symbol: N # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181990224278326 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.181990224278326 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.181990224278326 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.181990224278326 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.431990224278326 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.431990224278326 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.431990224278326 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.431990224278326 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.068009775721674 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.068009775721674 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.068009775721674 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.068009775721674 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.318009775721674 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.318009775721674 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.318009775721674 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.318009775721674 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.681990224278326 ] mass: 14.006700 reduced_to: 65 - symbol: N # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.681990224278326 ] mass: 14.006700 reduced_to: 65 - symbol: N # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.681990224278326 ] mass: 14.006700 reduced_to: 65 - symbol: N # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.681990224278326 ] mass: 14.006700 reduced_to: 65 - symbol: N # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.931990224278326 ] mass: 14.006700 reduced_to: 69 - symbol: N # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.931990224278326 ] mass: 14.006700 reduced_to: 69 - symbol: N # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.931990224278326 ] mass: 14.006700 reduced_to: 69 - symbol: N # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.931990224278326 ] mass: 14.006700 reduced_to: 69 - symbol: N # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.568009775721674 ] mass: 14.006700 reduced_to: 73 - symbol: N # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.568009775721674 ] mass: 14.006700 reduced_to: 73 - symbol: N # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.568009775721674 ] mass: 14.006700 reduced_to: 73 - symbol: N # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.568009775721674 ] mass: 14.006700 reduced_to: 73 - symbol: N # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818009775721674 ] mass: 14.006700 reduced_to: 77 - symbol: N # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.818009775721674 ] mass: 14.006700 reduced_to: 77 - symbol: N # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.818009775721674 ] mass: 14.006700 reduced_to: 77 - symbol: N # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.818009775721674 ] mass: 14.006700 reduced_to: 77 - symbol: Sr # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 101nac: born_effective_charge: - # 1 (Li) - [ 0.449874200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.896509420000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.014021990000000 ] - # 2 (Li) - [ 0.896509420000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.449874200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.014021990000000 ] - # 3 (Li) - [ 0.805448170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.007287500000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.918344850000000 ] - # 4 (Li) - [ 1.007287500000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.805448170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.918344850000000 ] - # 5 (Li) - [ 0.805448170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.007287500000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.918344850000000 ] - # 6 (Li) - [ 0.449874200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.896509420000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.014021990000000 ] - # 7 (Li) - [ 0.896509420000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.449874200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.014021990000000 ] - # 8 (Li) - [ 1.007287500000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.805448170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.918344850000000 ] - # 9 (N) - [ -2.131866319999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.748308280000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.973788060000000 ] - # 10 (N) - [ -2.748308280000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.131866319999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.973788060000000 ] - # 11 (N) - [ -2.131866319999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.748308280000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.973788060000000 ] - # 12 (N) - [ -2.748308280000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.131866319999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.973788060000000 ] - # 13 (Sr) - [ 1.721055309999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.721055309999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.082842440000000 ] - # 14 (Sr) - [ 1.721055309999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.721055309999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.082842440000000 ] dielectric_constant: - [ 6.240005019999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.240005019999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.999147699999998 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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atom: 7 pair_distance: 7.89660428 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: [ 47, 48, 49, 50 ] - atom: 8 pair_distance: 7.89660428 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: [ 51, 52, 53, 54 ] - atom: 9 pair_distance: 5.39589453 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 ] - 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atom: 14 pair_distance: 2.73985975 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: [ 71, 72, 73, 74 ] - atom: 15 pair_distance: 4.67074876 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: [ 75, 76, 77, 78 ] - atom: 16 pair_distance: 4.67074876 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: [ 79, 80, 81, 82 ] - 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atom: 46 pair_distance: 12.11689388 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 49 pair_distance: 6.12257498 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: [ 187, 188, 189, 190 ] - atom: 50 pair_distance: 6.12257498 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - 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