# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce0ae98f-2a17-4267-aca3-7a607ee52cfe/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 K2BeO2 / P2_1/c (14) / materials id 27915](https://mdr.nims.go.jp/datasets/ee993ebb-4609-4b0f-a108-5225ea5ab7ca) ## 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: - [ 7.099803110000000, 0.000000000000000, 0.019849160000000 ] # a - [ 0.000000000000000, 5.787386710000000, 0.000000000000000 ] # b - [ -7.029311200000000, 0.000000000000000, 7.888867690000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.396681860000000, 0.915216160000000, 0.021946720000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.396681860000000, 0.584783840000000, 0.521946720000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.603318140000000, 0.084783840000000, 0.978053280000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.603318140000000, 0.415216160000000, 0.478053280000000 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.756671810000000, 0.204493770000000, 0.947080040000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.330710090000000, 0.358766160000000, 0.411289560000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.669289910000000, 0.641233840000000, 0.588710440000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.330710090000000, 0.141233840000000, 0.911289560000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.243328190000000, 0.704493770000000, 0.552919960000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.243328190000000, 0.795506230000000, 0.052919960000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.756671810000000, 0.295506230000000, 0.447080040000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.669289910000000, 0.858766160000000, 0.088710440000000 ] mass: 15.999400 - symbol: K # 13 coordinates: [ 0.256345400000000, 0.344376360000000, 0.113720370000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.743654600000000, 0.844376360000000, 0.386279630000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.743654600000000, 0.655623640000000, 0.886279630000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.256345400000000, 0.155623640000000, 0.613720370000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.845318390000000, 0.439328420000000, 0.245350870000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.154681610000000, 0.939328420000000, 0.254649130000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.154681610000000, 0.560671580000000, 0.754649130000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.845318390000000, 0.060671580000000, 0.745350870000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.140498977074124, 0.000000000000000, 0.125190467370570 ] # a* - [ 0.000000000000000, 0.172789559452128, 0.000000000000000 ] # b* - [ -0.000353509120113, 0.000000000000000, 0.126445912592392 ] # c*unit_cell: lattice: - [ 7.099803110000000, 0.000000000000000, 0.019849160000000 ] # a - [ 0.000000000000000, 5.787386710000000, 0.000000000000000 ] # b - [ -7.029311200000000, 0.000000000000000, 7.888867690000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.396681860000000, 0.915216160000000, 0.021946720000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.396681860000000, 0.584783840000000, 0.521946720000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.603318140000000, 0.084783840000000, 0.978053280000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.603318140000000, 0.415216160000000, 0.478053280000000 ] mass: 9.012182 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.756671810000000, 0.204493770000000, 0.947080040000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.330710090000000, 0.358766160000000, 0.411289560000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.669289910000000, 0.641233840000000, 0.588710440000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.330710090000000, 0.141233840000000, 0.911289560000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.243328190000000, 0.704493770000000, 0.552919960000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.243328190000000, 0.795506230000000, 0.052919960000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.756671810000000, 0.295506230000000, 0.447080040000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.669289910000000, 0.858766160000000, 0.088710440000000 ] mass: 15.999400 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.256345400000000, 0.344376360000000, 0.113720370000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.743654600000000, 0.844376360000000, 0.386279630000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.743654600000000, 0.655623640000000, 0.886279630000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.256345400000000, 0.155623640000000, 0.613720370000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.845318390000000, 0.439328420000000, 0.245350870000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.154681610000000, 0.939328420000000, 0.254649130000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.154681610000000, 0.560671580000000, 0.754649130000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.845318390000000, 0.060671580000000, 0.745350870000000 ] mass: 39.098300 reduced_to: 20supercell: lattice: - [ 14.199606220000000, 0.000000000000000, 0.039698320000000 ] # a - [ 0.000000000000000, 11.574773420000000, 0.000000000000000 ] # b - [ -7.029311200000000, 0.000000000000000, 7.888867690000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.198340930000000, 0.457608080000000, 0.021946720000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.698340930000000, 0.457608080000000, 0.021946720000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.198340930000000, 0.957608080000000, 0.021946720000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.698340930000000, 0.957608080000000, 0.021946720000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.198340930000000, 0.292391920000000, 0.521946720000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.698340930000000, 0.292391920000000, 0.521946720000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.198340930000000, 0.792391920000000, 0.521946720000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.698340930000000, 0.792391920000000, 0.521946720000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.301659070000000, 0.042391920000000, 0.978053280000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.801659070000000, 0.042391920000000, 0.978053280000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.301659070000000, 0.542391920000000, 0.978053280000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.801659070000000, 0.542391920000000, 0.978053280000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.301659070000000, 0.207608080000000, 0.478053280000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.801659070000000, 0.207608080000000, 0.478053280000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.301659070000000, 0.707608080000000, 0.478053280000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.801659070000000, 0.707608080000000, 0.478053280000000 ] mass: 9.012182 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.378335905000000, 0.102246885000000, 0.947080040000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.878335905000000, 0.102246885000000, 0.947080040000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.378335905000000, 0.602246885000000, 0.947080040000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.878335905000000, 0.602246885000000, 0.947080040000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.165355045000000, 0.179383080000000, 0.411289560000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.665355045000000, 0.179383080000000, 0.411289560000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.165355045000000, 0.679383080000000, 0.411289560000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.665355045000000, 0.679383080000000, 0.411289560000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.334644955000000, 0.320616920000000, 0.588710440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.834644955000000, 0.320616920000000, 0.588710440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.334644955000000, 0.820616920000000, 0.588710440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.834644955000000, 0.820616920000000, 0.588710440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.165355045000000, 0.070616920000000, 0.911289560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.665355045000000, 0.070616920000000, 0.911289560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.165355045000000, 0.570616920000000, 0.911289560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.665355045000000, 0.570616920000000, 0.911289560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.121664095000000, 0.352246885000000, 0.552919960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.621664095000000, 0.352246885000000, 0.552919960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.121664095000000, 0.852246885000000, 0.552919960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.621664095000000, 0.852246885000000, 0.552919960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.121664095000000, 0.397753115000000, 0.052919960000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.621664095000000, 0.397753115000000, 0.052919960000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.121664095000000, 0.897753115000000, 0.052919960000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.621664095000000, 0.897753115000000, 0.052919960000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.378335905000000, 0.147753115000000, 0.447080040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.878335905000000, 0.147753115000000, 0.447080040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.378335905000000, 0.647753115000000, 0.447080040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.878335905000000, 0.647753115000000, 0.447080040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.334644955000000, 0.429383080000000, 0.088710440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.834644955000000, 0.429383080000000, 0.088710440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.334644955000000, 0.929383080000000, 0.088710440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.834644955000000, 0.929383080000000, 0.088710440000000 ] mass: 15.999400 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.128172700000000, 0.172188180000000, 0.113720370000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.628172700000000, 0.172188180000000, 0.113720370000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.128172700000000, 0.672188180000000, 0.113720370000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.628172700000000, 0.672188180000000, 0.113720370000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.371827300000000, 0.422188180000000, 0.386279630000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.871827300000000, 0.422188180000000, 0.386279630000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.371827300000000, 0.922188180000000, 0.386279630000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.871827300000000, 0.922188180000000, 0.386279630000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 57 coordinates: [ 0.371827300000000, 0.327811820000000, 0.886279630000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.871827300000000, 0.327811820000000, 0.886279630000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.371827300000000, 0.827811820000000, 0.886279630000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.871827300000000, 0.827811820000000, 0.886279630000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.128172700000000, 0.077811820000000, 0.613720370000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.628172700000000, 0.077811820000000, 0.613720370000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.128172700000000, 0.577811820000000, 0.613720370000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.628172700000000, 0.577811820000000, 0.613720370000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.422659195000000, 0.219664210000000, 0.245350870000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.922659195000000, 0.219664210000000, 0.245350870000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.422659195000000, 0.719664210000000, 0.245350870000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.922659195000000, 0.719664210000000, 0.245350870000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.077340805000000, 0.469664210000000, 0.254649130000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.577340805000000, 0.469664210000000, 0.254649130000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.077340805000000, 0.969664210000000, 0.254649130000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.577340805000000, 0.969664210000000, 0.254649130000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.077340805000000, 0.280335790000000, 0.754649130000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.577340805000000, 0.280335790000000, 0.754649130000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.077340805000000, 0.780335790000000, 0.754649130000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.577340805000000, 0.780335790000000, 0.754649130000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.422659195000000, 0.030335790000000, 0.745350870000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 78 coordinates: [ 0.922659195000000, 0.030335790000000, 0.745350870000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 79 coordinates: [ 0.422659195000000, 0.530335790000000, 0.745350870000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 80 coordinates: [ 0.922659195000000, 0.530335790000000, 0.745350870000000 ] mass: 39.098300 reduced_to: 77born_effective_charge:- # 1 (Be) - [ 1.813321620000000, 0.336330510000000, 0.017797760000000 ] - [ 0.372498000000000, 1.149014290000000, -0.440600310000000 ] - [ -0.008433720000000, -0.444132400000000, 0.782373150000000 ]- # 2 (Be) - [ 1.813321620000000, -0.336330510000000, 0.017797760000000 ] - [ -0.372498000000000, 1.149014290000000, 0.440600310000000 ] - [ -0.008433720000000, 0.444132400000000, 0.782373150000000 ]- # 3 (Be) - [ 1.813321620000000, 0.336330510000000, 0.017797760000000 ] - [ 0.372498000000000, 1.149014290000000, -0.440600310000000 ] - [ -0.008433720000000, -0.444132400000000, 0.782373150000000 ]- # 4 (Be) - [ 1.813321620000000, -0.336330510000000, 0.017797760000000 ] - [ -0.372498000000000, 1.149014290000000, 0.440600310000000 ] - [ -0.008433720000000, 0.444132400000000, 0.782373150000000 ]- # 5 (O) - [ -2.073150820000000, -0.269325290000000, 0.074243860000000 ] - [ -0.289924140000000, -1.746545370000000, 0.076957150000000 ] - [ 0.079513680000000, 0.069366480000000, -1.619826320000000 ]- # 6 (O) - [ -1.971345640000000, 0.049843940000000, -0.110438270000000 ] - [ 0.049142940000000, -1.667416040000000, -0.393130840000000 ] - [ -0.087735320000000, -0.394887550000000, -1.496606360000000 ]- # 7 (O) - [ -1.971345640000000, 0.049843940000000, -0.110438270000000 ] - [ 0.049142940000000, -1.667416040000000, -0.393130840000000 ] - [ -0.087735320000000, -0.394887550000000, -1.496606360000000 ]- # 8 (O) - [ -1.971345640000000, -0.049843940000000, -0.110438270000000 ] - [ -0.049142940000000, -1.667416040000000, 0.393130840000000 ] - [ -0.087735320000000, 0.394887550000000, -1.496606360000000 ]- # 9 (O) - [ -2.073150820000000, 0.269325290000000, 0.074243860000000 ] - [ 0.289924140000000, -1.746545370000000, -0.076957150000000 ] - [ 0.079513680000000, -0.069366480000000, -1.619826320000000 ]- # 10 (O) - [ -2.073150820000000, -0.269325290000000, 0.074243860000000 ] - [ -0.289924140000000, -1.746545370000000, 0.076957150000000 ] - [ 0.079513680000000, 0.069366480000000, -1.619826320000000 ]- # 11 (O) - [ -2.073150820000000, 0.269325290000000, 0.074243860000000 ] - [ 0.289924140000000, -1.746545370000000, -0.076957150000000 ] - [ 0.079513680000000, -0.069366480000000, -1.619826320000000 ]- # 12 (O) - [ -1.971345640000000, -0.049843940000000, -0.110438270000000 ] - [ -0.049142940000000, -1.667416040000000, 0.393130840000000 ] - [ -0.087735320000000, 0.394887550000000, -1.496606360000000 ]- # 13 (K) - [ 1.090411220000000, 0.023613590000000, -0.025453960000000 ] - [ 0.000293570000000, 1.163510060000000, 0.056971350000000 ] - [ -0.022798480000000, 0.065259280000000, 1.125028740000000 ]- # 14 (K) - [ 1.090411220000000, -0.023613590000000, -0.025453960000000 ] - [ -0.000293570000000, 1.163510060000000, -0.056971350000000 ] - [ -0.022798480000000, -0.065259280000000, 1.125028740000000 ]- # 15 (K) - [ 1.090411220000000, 0.023613590000000, -0.025453960000000 ] - [ 0.000293570000000, 1.163510060000000, 0.056971350000000 ] - [ -0.022798480000000, 0.065259280000000, 1.125028740000000 ]- # 16 (K) - [ 1.090411220000000, -0.023613590000000, -0.025453960000000 ] - [ -0.000293570000000, 1.163510060000000, -0.056971350000000 ] - [ -0.022798480000000, -0.065259280000000, 1.125028740000000 ]- # 17 (K) - [ 1.140763620000000, 0.005414930000000, 0.043850610000000 ] - [ -0.006412450000000, 1.101437050000000, 0.022937110000000 ] - [ 0.039453840000000, 0.011927170000000, 1.209030800000000 ]- # 18 (K) - [ 1.140763620000000, -0.005414930000000, 0.043850610000000 ] - [ 0.006412450000000, 1.101437050000000, -0.022937110000000 ] - [ 0.039453840000000, -0.011927170000000, 1.209030800000000 ]- # 19 (K) - [ 1.140763620000000, 0.005414930000000, 0.043850610000000 ] - [ -0.006412450000000, 1.101437050000000, 0.022937110000000 ] - [ 0.039453840000000, 0.011927170000000, 1.209030800000000 ]- # 20 (K) - [ 1.140763620000000, -0.005414930000000, 0.043850610000000 ] - [ 0.006412450000000, 1.101437050000000, -0.022937110000000 ] - [ 0.039453840000000, -0.011927170000000, 1.209030800000000 ]dielectric_constant: - [ 2.743320280000000, 0.000000000000000, 0.009889840000000 ] - 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