# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba8bad95-f60b-4bed-9719-100d825482e4/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 LiP5 / Pna2_1 (33) / materials id 2412](https://mdr.nims.go.jp/datasets/770690e9-dfc9-41c1-9b94-14580ba4bfd0) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.352256000000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.525297990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.519161230000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.921723380000000, 0.445700180000000, 0.061196170000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.078276620000000, 0.554299820000000, 0.561196170000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.421723380000000, 0.054299820000000, 0.061196170000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.578276620000000, 0.945700180000000, 0.561196170000000 ] mass: 6.941000 - symbol: P # 5 coordinates: [ 0.916198670000000, 0.911250780000000, 0.422591000000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.083801330000000, 0.088749220000000, 0.922591000000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.416198670000000, 0.588749220000000, 0.422591000000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.583801330000000, 0.411250780000000, 0.922591000000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.907073140000000, 0.895332570000000, 0.908583440000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.092926860000000, 0.104667430000000, 0.408583440000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.407073140000000, 0.604667430000000, 0.908583440000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.592926860000000, 0.395332570000000, 0.408583440000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.194392600000000, 0.924398100000000, 0.165483480000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.805607400000000, 0.075601900000000, 0.665483480000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.694392600000000, 0.575601900000000, 0.165483480000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.305607400000000, 0.424398100000000, 0.665483480000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.308994800000000, 0.443049620000000, 0.164997910000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.691005200000000, 0.556950380000000, 0.664997910000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.808994800000000, 0.056950380000000, 0.164997910000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.191005200000000, 0.943049620000000, 0.664997910000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.127039520000000, 0.609749770000000, 0.186148030000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.872960480000000, 0.390250230000000, 0.686148030000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.627039520000000, 0.890250230000000, 0.186148030000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.372960480000000, 0.109749770000000, 0.686148030000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.096597302075992, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.153249706225294, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153393966603891 ] # c*unit_cell: lattice: - [ 10.352256000000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.525297990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.519161230000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.921723380000000, 0.445700180000000, 0.061196170000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.078276620000000, 0.554299820000000, 0.561196170000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.421723380000000, 0.054299820000000, 0.061196170000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.578276620000000, 0.945700180000000, 0.561196170000000 ] mass: 6.941000 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.916198670000000, 0.911250780000000, 0.422591000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.083801330000000, 0.088749220000000, 0.922591000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.416198670000000, 0.588749220000000, 0.422591000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.583801330000000, 0.411250780000000, 0.922591000000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.907073140000000, 0.895332570000000, 0.908583440000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.092926860000000, 0.104667430000000, 0.408583440000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.407073140000000, 0.604667430000000, 0.908583440000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.592926860000000, 0.395332570000000, 0.408583440000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.194392600000000, 0.924398100000000, 0.165483480000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.805607400000000, 0.075601900000000, 0.665483480000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.694392600000000, 0.575601900000000, 0.165483480000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.305607400000000, 0.424398100000000, 0.665483480000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.308994800000000, 0.443049620000000, 0.164997910000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.691005200000000, 0.556950380000000, 0.664997910000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.808994800000000, 0.056950380000000, 0.164997910000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.191005200000000, 0.943049620000000, 0.664997910000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.127039520000000, 0.609749770000000, 0.186148030000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.872960480000000, 0.390250230000000, 0.686148030000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.627039520000000, 0.890250230000000, 0.186148030000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.372960480000000, 0.109749770000000, 0.686148030000000 ] mass: 30.973762 reduced_to: 24supercell: lattice: - [ 10.352256000000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.050595980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.038322460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.921723380000000, 0.222850090000000, 0.030598085000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.921723380000000, 0.722850090000000, 0.030598085000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.921723380000000, 0.222850090000000, 0.530598085000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.921723380000000, 0.722850090000000, 0.530598085000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.078276620000000, 0.277149910000000, 0.280598085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.078276620000000, 0.777149910000000, 0.280598085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.078276620000000, 0.277149910000000, 0.780598085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.078276620000000, 0.777149910000000, 0.780598085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.421723380000000, 0.027149910000000, 0.030598085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.421723380000000, 0.527149910000000, 0.030598085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.421723380000000, 0.027149910000000, 0.530598085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.421723380000000, 0.527149910000000, 0.530598085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.578276620000000, 0.472850090000000, 0.280598085000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.578276620000000, 0.972850090000000, 0.280598085000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.578276620000000, 0.472850090000000, 0.780598085000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.578276620000000, 0.972850090000000, 0.780598085000000 ] mass: 6.941000 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.916198670000000, 0.455625390000000, 0.211295500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.916198670000000, 0.955625390000000, 0.211295500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.916198670000000, 0.455625390000000, 0.711295500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.916198670000000, 0.955625390000000, 0.711295500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.083801330000000, 0.044374610000000, 0.461295500000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.083801330000000, 0.544374610000000, 0.461295500000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.083801330000000, 0.044374610000000, 0.961295500000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.083801330000000, 0.544374610000000, 0.961295500000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.416198670000000, 0.294374610000000, 0.211295500000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.416198670000000, 0.794374610000000, 0.211295500000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.416198670000000, 0.294374610000000, 0.711295500000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.416198670000000, 0.794374610000000, 0.711295500000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.583801330000000, 0.205625390000000, 0.461295500000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.583801330000000, 0.705625390000000, 0.461295500000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.583801330000000, 0.205625390000000, 0.961295500000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.583801330000000, 0.705625390000000, 0.961295500000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.907073140000000, 0.447666285000000, 0.454291720000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.907073140000000, 0.947666285000000, 0.454291720000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.907073140000000, 0.447666285000000, 0.954291720000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.907073140000000, 0.947666285000000, 0.954291720000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.092926860000000, 0.052333715000000, 0.204291720000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.092926860000000, 0.552333715000000, 0.204291720000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.092926860000000, 0.052333715000000, 0.704291720000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.092926860000000, 0.552333715000000, 0.704291720000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.407073140000000, 0.302333715000000, 0.454291720000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.407073140000000, 0.802333715000000, 0.454291720000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.407073140000000, 0.302333715000000, 0.954291720000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.407073140000000, 0.802333715000000, 0.954291720000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.592926860000000, 0.197666285000000, 0.204291720000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.592926860000000, 0.697666285000000, 0.204291720000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.592926860000000, 0.197666285000000, 0.704291720000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.592926860000000, 0.697666285000000, 0.704291720000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.194392600000000, 0.462199050000000, 0.082741740000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.194392600000000, 0.962199050000000, 0.082741740000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.194392600000000, 0.462199050000000, 0.582741740000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.194392600000000, 0.962199050000000, 0.582741740000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.805607400000000, 0.037800950000000, 0.332741740000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.805607400000000, 0.537800950000000, 0.332741740000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.805607400000000, 0.037800950000000, 0.832741740000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.805607400000000, 0.537800950000000, 0.832741740000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.694392600000000, 0.287800950000000, 0.082741740000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.694392600000000, 0.787800950000000, 0.082741740000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.694392600000000, 0.287800950000000, 0.582741740000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.694392600000000, 0.787800950000000, 0.582741740000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.305607400000000, 0.212199050000000, 0.332741740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.305607400000000, 0.712199050000000, 0.332741740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.305607400000000, 0.212199050000000, 0.832741740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.305607400000000, 0.712199050000000, 0.832741740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.308994800000000, 0.221524810000000, 0.082498955000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.308994800000000, 0.721524810000000, 0.082498955000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.308994800000000, 0.221524810000000, 0.582498955000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.308994800000000, 0.721524810000000, 0.582498955000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.691005200000000, 0.278475190000000, 0.332498955000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.691005200000000, 0.778475190000000, 0.332498955000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.691005200000000, 0.278475190000000, 0.832498955000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.691005200000000, 0.778475190000000, 0.832498955000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.808994800000000, 0.028475190000000, 0.082498955000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.808994800000000, 0.528475190000000, 0.082498955000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.808994800000000, 0.028475190000000, 0.582498955000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.808994800000000, 0.528475190000000, 0.582498955000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.191005200000000, 0.471524810000000, 0.332498955000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.191005200000000, 0.971524810000000, 0.332498955000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.191005200000000, 0.471524810000000, 0.832498955000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.191005200000000, 0.971524810000000, 0.832498955000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 81 coordinates: [ 0.127039520000000, 0.304874885000000, 0.093074015000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.127039520000000, 0.804874885000000, 0.093074015000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.127039520000000, 0.304874885000000, 0.593074015000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.127039520000000, 0.804874885000000, 0.593074015000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.872960480000000, 0.195125115000000, 0.343074015000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.872960480000000, 0.695125115000000, 0.343074015000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.872960480000000, 0.195125115000000, 0.843074015000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.872960480000000, 0.695125115000000, 0.843074015000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.627039520000000, 0.445125115000000, 0.093074015000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 90 coordinates: [ 0.627039520000000, 0.945125115000000, 0.093074015000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 91 coordinates: [ 0.627039520000000, 0.445125115000000, 0.593074015000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 92 coordinates: [ 0.627039520000000, 0.945125115000000, 0.593074015000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 93 coordinates: [ 0.372960480000000, 0.054874885000000, 0.343074015000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 94 coordinates: [ 0.372960480000000, 0.554874885000000, 0.343074015000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 95 coordinates: [ 0.372960480000000, 0.054874885000000, 0.843074015000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 96 coordinates: [ 0.372960480000000, 0.554874885000000, 0.843074015000000 ] mass: 30.973762 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.344206600000000, 0.073018380000000, 0.099641600000000 ] - [ 0.088712350000000, 1.632194520000000, 0.098516750000000 ] - [ -0.101485710000000, 0.001375160000000, 1.121401590000000 ]- # 2 (Li) - [ 1.344206600000000, 0.073018380000000, -0.099641600000000 ] - [ 0.088712350000000, 1.632194520000000, -0.098516750000000 ] - [ 0.101485710000000, -0.001375160000000, 1.121401590000000 ]- # 3 (Li) - [ 1.344206600000000, -0.073018380000000, 0.099641600000000 ] - [ -0.088712350000000, 1.632194520000000, -0.098516750000000 ] - [ -0.101485710000000, -0.001375160000000, 1.121401590000000 ]- # 4 (Li) - [ 1.344206600000000, -0.073018380000000, -0.099641600000000 ] - [ -0.088712350000000, 1.632194520000000, 0.098516750000000 ] - [ 0.101485710000000, 0.001375160000000, 1.121401590000000 ]- # 5 (P) - [ -0.017578780000000, 0.372397070000000, 0.031013500000000 ] - [ -0.008842490000000, -0.539084830000000, 0.029958390000000 ] - [ -0.097955720000000, 0.221255730000000, -0.630141010000000 ]- # 6 (P) - [ -0.017578780000000, 0.372397070000000, -0.031013500000000 ] - [ -0.008842490000000, -0.539084830000000, -0.029958390000000 ] - [ 0.097955720000000, -0.221255730000000, -0.630141010000000 ]- # 7 (P) - [ -0.017578780000000, -0.372397070000000, 0.031013500000000 ] - [ 0.008842490000000, -0.539084830000000, -0.029958390000000 ] - [ -0.097955720000000, -0.221255730000000, -0.630141010000000 ]- # 8 (P) - [ -0.017578780000000, -0.372397070000000, -0.031013500000000 ] - [ 0.008842490000000, -0.539084830000000, 0.029958390000000 ] - [ 0.097955720000000, 0.221255730000000, -0.630141010000000 ]- # 9 (P) - [ -0.141563870000000, 0.291660420000000, 0.034279860000000 ] - [ -0.032456760000000, -0.326841790000000, 0.081445160000000 ] - [ 0.087466250000000, -0.197956810000000, -0.370697750000000 ]- # 10 (P) - [ -0.141563870000000, 0.291660420000000, -0.034279860000000 ] - [ -0.032456760000000, -0.326841790000000, -0.081445160000000 ] - [ -0.087466250000000, 0.197956810000000, -0.370697750000000 ]- # 11 (P) - [ -0.141563870000000, -0.291660420000000, 0.034279860000000 ] - [ 0.032456760000000, -0.326841790000000, -0.081445160000000 ] - [ 0.087466250000000, 0.197956810000000, -0.370697750000000 ]- # 12 (P) - [ -0.141563870000000, -0.291660420000000, -0.034279860000000 ] - [ 0.032456760000000, -0.326841790000000, 0.081445160000000 ] - [ -0.087466250000000, -0.197956810000000, -0.370697750000000 ]- # 13 (P) - [ -0.286450100000000, -0.498818630000000, 0.111714580000000 ] - [ 0.096200090000000, 0.804697800000000, 0.007582940000000 ] - 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