# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c519a8f2-1188-4fbf-a128-3a5b9be66b3f/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 LiGaI3 / P2_1/m (11) / materials id 29345](https://mdr.nims.go.jp/datasets/515dcbc6-5677-4026-a71b-3e08c5fc5b74) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.082697720000000, 0.000000000000000, 0.022127090000000 ] # a - [ 0.000000000000000, 11.145634599999999, 0.000000000000000 ] # b - [ -0.299194140000000, 0.000000000000000, 8.361349660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Ga # 5 coordinates: [ 0.974016110000000, 0.750000000000000, 0.968437480000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.131821260000000, 0.250000000000000, 0.758517770000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.025983890000000, 0.250000000000000, 0.031562520000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.868178740000000, 0.750000000000000, 0.241482230000000 ] mass: 69.723000 - symbol: I # 9 coordinates: [ 0.661553310000000, 0.250000000000000, 0.067690470000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.341874310000000, 0.432528800000000, 0.681517520000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.658125690000000, 0.932528800000000, 0.318482480000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.658125690000000, 0.567471200000000, 0.318482480000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.827910410000000, 0.934722300000000, 0.812751790000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.172089590000000, 0.434722300000000, 0.187248210000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.172089590000000, 0.065277700000000, 0.187248210000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.827910410000000, 0.565277700000000, 0.812751790000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.338446690000000, 0.750000000000000, 0.932309530000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.858053130000000, 0.250000000000000, 0.542110700000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.141946870000000, 0.750000000000000, 0.457889300000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.341874310000000, 0.067471200000000, 0.681517520000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.141173358259070, 0.000000000000000, 0.005051605689605 ] # a* - [ 0.000000000000000, 0.089721225922838, 0.000000000000000 ] # b* - [ -0.000373594662444, 0.000000000000000, 0.119584548347457 ] # c*unit_cell: lattice: - [ 7.082697720000000, 0.000000000000000, 0.022127090000000 ] # a - [ 0.000000000000000, 11.145634599999999, 0.000000000000000 ] # b - [ -0.299194140000000, 0.000000000000000, 8.361349660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.974016110000000, 0.750000000000000, 0.968437480000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.131821260000000, 0.250000000000000, 0.758517770000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.025983890000000, 0.250000000000000, 0.031562520000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.868178740000000, 0.750000000000000, 0.241482230000000 ] mass: 69.723000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.661553310000000, 0.250000000000000, 0.067690470000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.341874310000000, 0.432528800000000, 0.681517520000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.658125690000000, 0.932528800000000, 0.318482480000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.658125690000000, 0.567471200000000, 0.318482480000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.827910410000000, 0.934722300000000, 0.812751790000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.172089590000000, 0.434722300000000, 0.187248210000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.172089590000000, 0.065277700000000, 0.187248210000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.827910410000000, 0.565277700000000, 0.812751790000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.338446690000000, 0.750000000000000, 0.932309530000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.858053130000000, 0.250000000000000, 0.542110700000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.141946870000000, 0.750000000000000, 0.457889300000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.341874310000000, 0.067471200000000, 0.681517520000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 14.165395439999999, 0.000000000000000, 0.044254180000000 ] # a - [ 0.000000000000000, 11.145634599999999, 0.000000000000000 ] # b - [ -0.598388280000000, 0.000000000000000, 16.722699320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.487008055000000, 0.750000000000000, 0.484218740000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.987008055000000, 0.750000000000000, 0.484218740000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.487008055000000, 0.750000000000000, 0.984218740000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.987008055000000, 0.750000000000000, 0.984218740000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.065910630000000, 0.250000000000000, 0.379258885000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.565910630000000, 0.250000000000000, 0.379258885000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.065910630000000, 0.250000000000000, 0.879258885000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.565910630000000, 0.250000000000000, 0.879258885000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.012991945000000, 0.250000000000000, 0.015781260000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.512991945000000, 0.250000000000000, 0.015781260000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.012991945000000, 0.250000000000000, 0.515781260000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.512991945000000, 0.250000000000000, 0.515781260000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.434089370000000, 0.750000000000000, 0.120741115000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.934089370000000, 0.750000000000000, 0.120741115000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.434089370000000, 0.750000000000000, 0.620741115000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.934089370000000, 0.750000000000000, 0.620741115000000 ] mass: 69.723000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.330776655000000, 0.250000000000000, 0.033845235000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.830776655000000, 0.250000000000000, 0.033845235000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.330776655000000, 0.250000000000000, 0.533845235000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.830776655000000, 0.250000000000000, 0.533845235000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.170937155000000, 0.432528800000000, 0.340758760000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.670937155000000, 0.432528800000000, 0.340758760000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.170937155000000, 0.432528800000000, 0.840758760000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.670937155000000, 0.432528800000000, 0.840758760000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.329062845000000, 0.932528800000000, 0.159241240000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.829062845000000, 0.932528800000000, 0.159241240000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.329062845000000, 0.932528800000000, 0.659241240000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.829062845000000, 0.932528800000000, 0.659241240000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.329062845000000, 0.567471200000000, 0.159241240000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.829062845000000, 0.567471200000000, 0.159241240000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.329062845000000, 0.567471200000000, 0.659241240000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.829062845000000, 0.567471200000000, 0.659241240000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.413955205000000, 0.934722300000000, 0.406375895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.913955205000000, 0.934722300000000, 0.406375895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.413955205000000, 0.934722300000000, 0.906375895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.913955205000000, 0.934722300000000, 0.906375895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.086044795000000, 0.434722300000000, 0.093624105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.586044795000000, 0.434722300000000, 0.093624105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.086044795000000, 0.434722300000000, 0.593624105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.586044795000000, 0.434722300000000, 0.593624105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.086044795000000, 0.065277700000000, 0.093624105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.586044795000000, 0.065277700000000, 0.093624105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.086044795000000, 0.065277700000000, 0.593624105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.586044795000000, 0.065277700000000, 0.593624105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.413955205000000, 0.565277700000000, 0.406375895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.913955205000000, 0.565277700000000, 0.406375895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.413955205000000, 0.565277700000000, 0.906375895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.913955205000000, 0.565277700000000, 0.906375895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.169223345000000, 0.750000000000000, 0.466154765000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.669223345000000, 0.750000000000000, 0.466154765000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.169223345000000, 0.750000000000000, 0.966154765000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.669223345000000, 0.750000000000000, 0.966154765000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.429026565000000, 0.250000000000000, 0.271055350000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.929026565000000, 0.250000000000000, 0.271055350000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.429026565000000, 0.250000000000000, 0.771055350000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.929026565000000, 0.250000000000000, 0.771055350000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.070973435000000, 0.750000000000000, 0.228944650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.570973435000000, 0.750000000000000, 0.228944650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.070973435000000, 0.750000000000000, 0.728944650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.570973435000000, 0.750000000000000, 0.728944650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.170937155000000, 0.067471200000000, 0.340758760000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.670937155000000, 0.067471200000000, 0.340758760000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.170937155000000, 0.067471200000000, 0.840758760000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.670937155000000, 0.067471200000000, 0.840758760000000 ] mass: 126.904470 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 0.975216700000000, -0.253737450000000, -0.019835680000000 ] - [ -0.231417870000000, 1.400640810000000, 0.049765020000000 ] - [ -0.057491030000000, -0.346096870000000, 1.665729430000000 ]- # 2 (Li) - [ 1.474218910000000, -0.337676670000000, 0.182356320000000 ] - [ 0.168152790000000, 1.315427990000000, 0.015592260000000 ] - [ 0.050581390000000, 0.037644780000000, 1.044872120000000 ]- # 3 (Li) - [ 0.975216700000000, 0.253737450000000, -0.019835680000000 ] - [ 0.231417870000000, 1.400640810000000, -0.049765020000000 ] - [ -0.057491030000000, 0.346096870000000, 1.665729430000001 ]- # 4 (Li) - [ 1.474218910000000, 0.337676670000000, 0.182356320000000 ] - [ -0.168152790000000, 1.315427990000000, -0.015592260000000 ] - [ 0.050581390000000, -0.037644780000000, 1.044872120000000 ]- # 5 (Ga) - [ 2.139102970000000, 0.000000000000000, 0.121475980000000 ] - [ 0.000000000000000, 2.484757990000000, 0.000000000000000 ] - [ 0.117483860000000, 0.000000000000000, 1.714347490000000 ]- # 6 (Ga) - [ 1.794008500000000, 0.000000000000000, 0.032289740000000 ] - [ 0.000000000000000, 2.387609050000000, 0.000000000000000 ] - [ 0.076389810000000, 0.000000000000000, 1.667419660000000 ]- # 7 (Ga) - [ 2.139102970000000, 0.000000000000000, 0.121475980000000 ] - [ 0.000000000000000, 2.484757990000000, 0.000000000000000 ] - [ 0.117483860000000, 0.000000000000000, 1.714347490000000 ]- # 8 (Ga) - [ 1.794008500000000, 0.000000000000000, 0.032289740000000 ] - [ 0.000000000000000, 2.387609050000000, 0.000000000000000 ] - [ 0.076389810000000, 0.000000000000000, 1.667419660000000 ]- # 9 (I) - [ -1.829950440000000, 0.000000000000000, -0.060119920000000 ] - [ 0.000000000000000, -1.001558810000000, 0.000000000000000 ] - [ 0.250500710000000, 0.000000000000000, -0.608379400000000 ]- # 10 (I) - [ -1.014921120000000, -0.489711210000000, -0.074357840000000 ] - [ -0.514642290000000, -1.298646040000000, 0.240160810000000 ] - [ 0.039636600000000, 0.375266290000000, -0.925659540000000 ]- # 11 (I) - [ -1.014921120000000, 0.489711210000000, -0.074357840000000 ] - [ 0.514642290000000, -1.298646040000000, -0.240160810000000 ] - [ 0.039636600000000, -0.375266290000000, -0.925659540000000 ]- # 12 (I) - [ -1.014921120000000, -0.489711210000000, -0.074357840000000 ] - [ -0.514642290000000, -1.298646040000000, 0.240160810000000 ] - [ 0.039636600000000, 0.375266290000000, -0.925659540000000 ]- # 13 (I) - [ -0.836515880000000, 0.182477150000000, 0.174041200000000 ] - [ 0.332045950000000, -1.399932650000000, 0.590306520000000 ] - [ 0.047374680000000, 0.671404440000000, -1.228152900000000 ]- # 14 (I) - [ -0.836515880000000, -0.182477150000000, 0.174041200000000 ] - [ -0.332045950000000, -1.399932650000000, -0.590306520000000 ] - [ 0.047374680000000, -0.671404440000000, -1.228152900000000 ]- # 15 (I) - [ -0.836515880000000, 0.182477150000000, 0.174041200000000 ] - [ 0.332045950000000, -1.399932650000000, 0.590306520000000 ] - [ 0.047374680000000, 0.671404440000000, -1.228152900000000 ]- # 16 (I) - [ -0.836515880000000, -0.182477150000000, 0.174041200000000 ] - [ -0.332045950000000, -1.399932650000000, -0.590306520000000 ] - [ 0.047374680000000, -0.671404440000000, -1.228152900000000 ]- # 17 (I) - [ -1.829950440000000, 0.000000000000000, -0.060119920000000 ] - [ 0.000000000000000, -1.001558810000000, 0.000000000000000 ] - [ 0.250500710000000, 0.000000000000000, -0.608379400000000 ]- # 18 (I) - [ -0.849722670000000, 0.000000000000000, -0.455533140000000 ] - [ 0.000000000000000, -1.189719650000000, 0.000000000000000 ] - [ -0.611487300000000, 0.000000000000000, -1.176364430000000 ]- # 19 (I) - [ -0.849722670000000, 0.000000000000000, -0.455533140000000 ] - [ 0.000000000000000, -1.189719650000000, 0.000000000000000 ] - [ -0.611487300000000, 0.000000000000000, -1.176364430000000 ]- # 20 (I) - [ -1.014921120000000, 0.489711210000000, -0.074357840000000 ] - [ 0.514642290000000, -1.298646040000000, -0.240160810000000 ] - [ 0.039636600000000, -0.375266290000000, -0.925659540000000 ]dielectric_constant: - [ 4.914144910000000, 0.000000000000000, -0.021474160000000 ] - [ 0.000000000000000, 5.067540420000000, 0.000000000000000 ] - 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