# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c345bbe-16b0-497c-8273-e4ea648698fe/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 LiInI4 / P2_1/c (14) / materials id 541001](https://mdr.nims.go.jp/datasets/d87c155f-d6ad-4149-8fe4-f368bb764ff7) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.203760420000000, 0.000000000000000, 0.004411440000000 ] # a - [ 0.000000000000000, 7.420579830000000, 0.000000000000000 ] # b - [ -0.722001290000000, 0.000000000000000, 14.832202040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.140617260000000, 0.986528250000000, 0.877822320000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.859382740000000, 0.486528250000000, 0.622177680000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.859382740000000, 0.013471750000000, 0.122177680000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.140617260000000, 0.513471750000000, 0.377822320000000 ] mass: 6.941000 - symbol: In # 5 coordinates: [ 0.304901790000000, 0.827310940000000, 0.101435110000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.695098210000000, 0.327310940000000, 0.398564890000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.695098210000000, 0.172689060000000, 0.898564890000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.304901790000000, 0.672689060000000, 0.601435110000000 ] mass: 114.818000 - symbol: I # 9 coordinates: [ 0.318622240000000, 0.670767990000000, 0.936456180000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.681377760000000, 0.170767990000000, 0.563543820000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.681377760000000, 0.329232010000000, 0.063543820000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.318622240000000, 0.829232010000000, 0.436456180000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.823081740000000, 0.835847150000000, 0.938204440000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.176918260000000, 0.335847150000000, 0.561795560000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.176918260000000, 0.164152850000000, 0.061795560000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.823081740000000, 0.664152850000000, 0.438204440000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.054604100000000, 0.671860090000000, 0.191301960000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.945395900000000, 0.171860090000000, 0.308698040000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.945395900000000, 0.328139910000000, 0.808698040000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.054604100000000, 0.828139910000000, 0.691301960000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.588137490000000, 0.825877680000000, 0.202719660000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.411862510000000, 0.325877680000000, 0.297280340000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.411862510000000, 0.174122320000000, 0.797280340000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.588137490000000, 0.674122320000000, 0.702719660000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.121892129182645, 0.000000000000000, 0.005933459797364 ] # a* - [ 0.000000000000000, 0.134760358746791, 0.000000000000000 ] # b* - [ -0.000036253538949, 0.000000000000000, 0.067419107574273 ] # c*unit_cell: lattice: - [ 8.203760420000000, 0.000000000000000, 0.004411440000000 ] # a - [ 0.000000000000000, 7.420579830000000, 0.000000000000000 ] # b - [ -0.722001290000000, 0.000000000000000, 14.832202040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.140617260000000, 0.986528250000000, 0.877822320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.859382740000000, 0.486528250000000, 0.622177680000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.859382740000000, 0.013471750000000, 0.122177680000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.140617260000000, 0.513471750000000, 0.377822320000000 ] mass: 6.941000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.304901790000000, 0.827310940000000, 0.101435110000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.695098210000000, 0.327310940000000, 0.398564890000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.695098210000000, 0.172689060000000, 0.898564890000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.304901790000000, 0.672689060000000, 0.601435110000000 ] mass: 114.818000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.318622240000000, 0.670767990000000, 0.936456180000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.681377760000000, 0.170767990000000, 0.563543820000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.681377760000000, 0.329232010000000, 0.063543820000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.318622240000000, 0.829232010000000, 0.436456180000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.823081740000000, 0.835847150000000, 0.938204440000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.176918260000000, 0.335847150000000, 0.561795560000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.176918260000000, 0.164152850000000, 0.061795560000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.823081740000000, 0.664152850000000, 0.438204440000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.054604100000000, 0.671860090000000, 0.191301960000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.945395900000000, 0.171860090000000, 0.308698040000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.945395900000000, 0.328139910000000, 0.808698040000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.054604100000000, 0.828139910000000, 0.691301960000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.588137490000000, 0.825877680000000, 0.202719660000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.411862510000000, 0.325877680000000, 0.297280340000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.411862510000000, 0.174122320000000, 0.797280340000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.588137490000000, 0.674122320000000, 0.702719660000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 16.407520840000000, 0.000000000000000, 0.008822880000000 ] # a - [ 0.000000000000000, 14.841159660000001, 0.000000000000000 ] # b - [ -0.722001290000000, 0.000000000000000, 14.832202040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.070308630000000, 0.493264125000000, 0.877822320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.570308630000000, 0.493264125000000, 0.877822320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.070308630000000, 0.993264125000000, 0.877822320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.570308630000000, 0.993264125000000, 0.877822320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.429691370000000, 0.243264125000000, 0.622177680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.929691370000000, 0.243264125000000, 0.622177680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.429691370000000, 0.743264125000000, 0.622177680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.929691370000000, 0.743264125000000, 0.622177680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.429691370000000, 0.006735875000000, 0.122177680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.929691370000000, 0.006735875000000, 0.122177680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.429691370000000, 0.506735875000000, 0.122177680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.929691370000000, 0.506735875000000, 0.122177680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.070308630000000, 0.256735875000000, 0.377822320000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.570308630000000, 0.256735875000000, 0.377822320000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.070308630000000, 0.756735875000000, 0.377822320000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.570308630000000, 0.756735875000000, 0.377822320000000 ] mass: 6.941000 reduced_to: 13 - symbol: In # 17 coordinates: [ 0.152450895000000, 0.413655470000000, 0.101435110000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.652450895000000, 0.413655470000000, 0.101435110000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.152450895000000, 0.913655470000000, 0.101435110000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.652450895000000, 0.913655470000000, 0.101435110000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.347549105000000, 0.163655470000000, 0.398564890000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.847549105000000, 0.163655470000000, 0.398564890000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 23 coordinates: [ 0.347549105000000, 0.663655470000000, 0.398564890000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 24 coordinates: [ 0.847549105000000, 0.663655470000000, 0.398564890000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.347549105000000, 0.086344530000000, 0.898564890000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.847549105000000, 0.086344530000000, 0.898564890000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.347549105000000, 0.586344530000000, 0.898564890000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.847549105000000, 0.586344530000000, 0.898564890000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.152450895000000, 0.336344530000000, 0.601435110000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.652450895000000, 0.336344530000000, 0.601435110000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.152450895000000, 0.836344530000000, 0.601435110000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.652450895000000, 0.836344530000000, 0.601435110000000 ] mass: 114.818000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.159311120000000, 0.335383995000000, 0.936456180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.659311120000000, 0.335383995000000, 0.936456180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.159311120000000, 0.835383995000000, 0.936456180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.659311120000000, 0.835383995000000, 0.936456180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.340688880000000, 0.085383995000000, 0.563543820000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.840688880000000, 0.085383995000000, 0.563543820000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.340688880000000, 0.585383995000000, 0.563543820000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.840688880000000, 0.585383995000000, 0.563543820000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.340688880000000, 0.164616005000000, 0.063543820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.840688880000000, 0.164616005000000, 0.063543820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.340688880000000, 0.664616005000000, 0.063543820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.840688880000000, 0.664616005000000, 0.063543820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.159311120000000, 0.414616005000000, 0.436456180000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.659311120000000, 0.414616005000000, 0.436456180000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.159311120000000, 0.914616005000000, 0.436456180000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.659311120000000, 0.914616005000000, 0.436456180000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.411540870000000, 0.417923575000000, 0.938204440000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.911540870000000, 0.417923575000000, 0.938204440000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.411540870000000, 0.917923575000000, 0.938204440000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.911540870000000, 0.917923575000000, 0.938204440000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.088459130000000, 0.167923575000000, 0.561795560000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.588459130000000, 0.167923575000000, 0.561795560000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.088459130000000, 0.667923575000000, 0.561795560000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.588459130000000, 0.667923575000000, 0.561795560000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.088459130000000, 0.082076425000000, 0.061795560000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.588459130000000, 0.082076425000000, 0.061795560000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.088459130000000, 0.582076425000000, 0.061795560000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.588459130000000, 0.582076425000000, 0.061795560000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.411540870000000, 0.332076425000000, 0.438204440000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.911540870000000, 0.332076425000000, 0.438204440000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.411540870000000, 0.832076425000000, 0.438204440000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.911540870000000, 0.832076425000000, 0.438204440000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.027302050000000, 0.335930045000000, 0.191301960000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.527302050000000, 0.335930045000000, 0.191301960000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.027302050000000, 0.835930045000000, 0.191301960000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.527302050000000, 0.835930045000000, 0.191301960000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.472697950000000, 0.085930045000000, 0.308698040000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.972697950000000, 0.085930045000000, 0.308698040000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.472697950000000, 0.585930045000000, 0.308698040000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.972697950000000, 0.585930045000000, 0.308698040000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.472697950000000, 0.164069955000000, 0.808698040000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.972697950000000, 0.164069955000000, 0.808698040000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.472697950000000, 0.664069955000000, 0.808698040000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.972697950000000, 0.664069955000000, 0.808698040000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.027302050000000, 0.414069955000000, 0.691301960000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.527302050000000, 0.414069955000000, 0.691301960000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.027302050000000, 0.914069955000000, 0.691301960000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.527302050000000, 0.914069955000000, 0.691301960000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.294068745000000, 0.412938840000000, 0.202719660000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.794068745000000, 0.412938840000000, 0.202719660000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.294068745000000, 0.912938840000000, 0.202719660000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.794068745000000, 0.912938840000000, 0.202719660000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.205931255000000, 0.162938840000000, 0.297280340000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.705931255000000, 0.162938840000000, 0.297280340000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.205931255000000, 0.662938840000000, 0.297280340000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.705931255000000, 0.662938840000000, 0.297280340000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.205931255000000, 0.087061160000000, 0.797280340000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.705931255000000, 0.087061160000000, 0.797280340000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.205931255000000, 0.587061160000000, 0.797280340000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.705931255000000, 0.587061160000000, 0.797280340000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.294068745000000, 0.337061160000000, 0.702719660000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.794068745000000, 0.337061160000000, 0.702719660000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.294068745000000, 0.837061160000000, 0.702719660000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.794068745000000, 0.837061160000000, 0.702719660000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.412633430000000, 0.025254410000000, -0.132013970000000 ] - [ -0.052767810000000, 1.067149190000000, 0.007388690000000 ] - [ 0.168006570000000, -0.017043260000000, 1.412569200000000 ]- # 2 (Li) - [ 1.412633430000000, -0.025254410000000, -0.132013970000000 ] - [ 0.052767810000000, 1.067149190000000, -0.007388690000000 ] - [ 0.168006570000000, 0.017043260000000, 1.412569200000000 ]- # 3 (Li) - [ 1.412633430000000, 0.025254410000000, -0.132013970000000 ] - [ -0.052767810000000, 1.067149190000000, 0.007388690000000 ] - [ 0.168006570000000, -0.017043260000000, 1.412569200000000 ]- # 4 (Li) - [ 1.412633430000000, -0.025254410000000, -0.132013970000000 ] - [ 0.052767810000000, 1.067149190000000, -0.007388690000000 ] - [ 0.168006570000000, 0.017043260000000, 1.412569200000000 ]- # 5 (In) - [ 2.765155920000000, -0.000942420000000, 0.187184560000000 ] - [ -0.048987730000000, 2.207504200000000, -0.090989530000000 ] - [ -0.081723740000000, -0.029437750000000, 2.567641440000000 ]- # 6 (In) - [ 2.765155920000000, 0.000942420000000, 0.187184560000000 ] - [ 0.048987730000000, 2.207504200000000, 0.090989530000000 ] - [ -0.081723740000000, 0.029437750000000, 2.567641440000000 ]- # 7 (In) - [ 2.765155920000000, -0.000942420000000, 0.187184560000000 ] - [ -0.048987730000000, 2.207504200000000, -0.090989530000000 ] - [ -0.081723740000000, -0.029437750000000, 2.567641440000000 ]- # 8 (In) - [ 2.765155920000000, 0.000942420000000, 0.187184560000000 ] - [ 0.048987730000000, 2.207504200000000, 0.090989530000000 ] - [ -0.081723740000000, 0.029437750000000, 2.567641440000000 ]- # 9 (I) - [ -0.525826210000000, 0.132933330000000, 0.046754790000000 ] - [ 0.153428520000000, -0.737534780000000, -0.260978260000000 ] - [ -0.089655360000000, -0.240025920000000, -1.237527310000000 ]- # 10 (I) - [ -0.525826210000000, -0.132933330000000, 0.046754790000000 ] - [ -0.153428520000000, -0.737534780000000, 0.260978260000000 ] - [ -0.089655360000000, 0.240025920000000, -1.237527310000000 ]- # 11 (I) - [ -0.525826210000000, 0.132933330000000, 0.046754790000000 ] - [ 0.153428520000000, -0.737534780000000, -0.260978260000000 ] - [ -0.089655360000000, -0.240025920000000, -1.237527310000000 ]- # 12 (I) - [ -0.525826210000000, -0.132933330000000, 0.046754790000000 ] - [ -0.153428520000000, -0.737534780000000, 0.260978260000000 ] - [ -0.089655360000000, 0.240025920000000, -1.237527310000000 ]- # 13 (I) - [ -0.809995690000000, 0.169135460000000, -0.069972840000000 ] - [ 0.360230630000000, -1.131247950000000, 0.127052180000000 ] - [ -0.056334780000000, 0.005373370000000, -0.943566430000000 ]- # 14 (I) - 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[ -1.326346650000000, -0.094865020000000, 0.311653120000000 ] - [ -0.138369390000000, -0.928563840000000, 0.469069620000000 ] - [ 0.285674000000000, 0.424810280000000, -1.070506580000000 ]- # 20 (I) - [ -1.326346650000000, 0.094865020000000, 0.311653120000000 ] - [ 0.138369390000000, -0.928563840000000, -0.469069620000000 ] - [ 0.285674000000000, -0.424810280000000, -1.070506580000000 ]- # 21 (I) - [ -1.515620810000000, -0.174245990000000, -0.343605660000000 ] - [ -0.134944790000000, -0.477306810000000, 0.015479400000000 ] - [ -0.225966680000000, 0.016287570000000, -0.728610310000000 ]- # 22 (I) - [ -1.515620810000000, 0.174245990000000, -0.343605660000000 ] - [ 0.134944790000000, -0.477306810000000, -0.015479400000000 ] - [ -0.225966680000000, -0.016287570000000, -0.728610310000000 ]- # 23 (I) - [ -1.515620810000000, -0.174245990000000, -0.343605660000000 ] - [ -0.134944790000000, -0.477306810000000, 0.015479400000000 ] - [ -0.225966680000000, 0.016287570000000, -0.728610310000000 ]- # 24 (I) - 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