# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a19c2b1-434d-4162-8f14-26a9b159b70c/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 SrTaNO2 / Pm (6) / materials id 755441](https://mdr.nims.go.jp/datasets/825dcef2-a704-46af-8608-ae8aa57fed74) ## 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: "Pm" number: 6 Hall_symbol: "P -2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.691432160000000, 0.000000000000000, -0.027694450000000 ] # a - [ 0.000000000000000, 8.009795329999999, 0.000000000000000 ] # b - [ -0.110197920000000, 0.000000000000000, 5.690440600000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.998640700000000, 0.000000000000000, 0.991614870000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.493255920000000, 0.000000000000000, 0.484796460000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.484897300000000, 0.500000000000000, 0.493170960000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.991716610000000, 0.500000000000000, 0.998535750000000 ] mass: 87.620000 - symbol: Ta # 5 coordinates: [ 0.502643070000000, 0.757196520000000, 0.987658040000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.502643070000000, 0.242803480000000, 0.987658040000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.987761980000000, 0.742802560000000, 0.502537260000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.987761980000000, 0.257197440000000, 0.502537260000000 ] mass: 180.947880 - symbol: N # 9 coordinates: [ 0.972698580000000, 0.500000000000000, 0.457552830000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.744092560000000, 0.750000170000000, 0.743995830000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.744092560000000, 0.249999830000000, 0.743995830000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.457649780000000, 0.000000000000000, 0.972613890000000 ] mass: 14.006700 - symbol: O # 13 coordinates: [ 0.537016600000000, 0.500000000000000, 0.054962320000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.763081330000000, 0.209183600000000, 0.241282230000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.763081330000000, 0.790816400000000, 0.241282230000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.266751680000000, 0.749999030000000, 0.266661440000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.266751680000000, 0.250000970000000, 0.266661440000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.055063660000000, 0.000000000000000, 0.536934560000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.241374440000000, 0.709177510000000, 0.762989920000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.241374440000000, 0.290822490000000, 0.762989920000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.175719258848241, 0.000000000000000, 0.003402881813584 ] # a* - [ 0.000000000000000, 0.124847135138970, 0.000000000000000 ] # b* - [ 0.000855197087587, 0.000000000000000, 0.175749877951497 ] # c*unit_cell: lattice: - [ 5.691432160000000, 0.000000000000000, -0.027694450000000 ] # a - [ 0.000000000000000, 8.009795329999999, 0.000000000000000 ] # b - [ -0.110197920000000, 0.000000000000000, 5.690440600000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.998640700000000, 0.000000000000000, 0.991614870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.493255920000000, 0.000000000000000, 0.484796460000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.484897300000000, 0.500000000000000, 0.493170960000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.991716610000000, 0.500000000000000, 0.998535750000000 ] mass: 87.620000 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.502643070000000, 0.757196520000000, 0.987658040000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.502643070000000, 0.242803480000000, 0.987658040000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.987761980000000, 0.742802560000000, 0.502537260000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.987761980000000, 0.257197440000000, 0.502537260000000 ] mass: 180.947880 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.972698580000000, 0.500000000000000, 0.457552830000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.744092560000000, 0.750000170000000, 0.743995830000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.744092560000000, 0.249999830000000, 0.743995830000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.457649780000000, 0.000000000000000, 0.972613890000000 ] mass: 14.006700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.537016600000000, 0.500000000000000, 0.054962320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.763081330000000, 0.209183600000000, 0.241282230000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.763081330000000, 0.790816400000000, 0.241282230000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.266751680000000, 0.749999030000000, 0.266661440000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.266751680000000, 0.250000970000000, 0.266661440000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.055063660000000, 0.000000000000000, 0.536934560000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.241374440000000, 0.709177510000000, 0.762989920000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.241374440000000, 0.290822490000000, 0.762989920000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.382864319999999, 0.000000000000000, -0.055388900000000 ] # a - [ 0.000000000000000, 8.009795329999999, 0.000000000000000 ] # b - [ -0.220395840000000, 0.000000000000000, 11.380881199999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.499320350000000, 0.000000000000000, 0.495807435000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.999320350000000, 0.000000000000000, 0.495807435000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.499320350000000, 0.000000000000000, 0.995807435000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.999320350000000, 0.000000000000000, 0.995807435000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.246627960000000, 0.000000000000000, 0.242398230000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.746627960000000, 0.000000000000000, 0.242398230000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.246627960000000, 0.000000000000000, 0.742398230000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.746627960000000, 0.000000000000000, 0.742398230000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.242448650000000, 0.500000000000000, 0.246585480000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.742448650000000, 0.500000000000000, 0.246585480000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.242448650000000, 0.500000000000000, 0.746585480000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.742448650000000, 0.500000000000000, 0.746585480000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.495858305000000, 0.500000000000000, 0.499267875000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.995858305000000, 0.500000000000000, 0.499267875000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.495858305000000, 0.500000000000000, 0.999267875000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.995858305000000, 0.500000000000000, 0.999267875000000 ] mass: 87.620000 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.251321535000000, 0.757196520000000, 0.493829020000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.751321535000000, 0.757196520000000, 0.493829020000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.251321535000000, 0.757196520000000, 0.993829020000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.751321535000000, 0.757196520000000, 0.993829020000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.251321535000000, 0.242803480000000, 0.493829020000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.751321535000000, 0.242803480000000, 0.493829020000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.251321535000000, 0.242803480000000, 0.993829020000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.751321535000000, 0.242803480000000, 0.993829020000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.493880990000000, 0.742802560000000, 0.251268630000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.993880990000000, 0.742802560000000, 0.251268630000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.493880990000000, 0.742802560000000, 0.751268630000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.993880990000000, 0.742802560000000, 0.751268630000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.493880990000000, 0.257197440000000, 0.251268630000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.993880990000000, 0.257197440000000, 0.251268630000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.493880990000000, 0.257197440000000, 0.751268630000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.993880990000000, 0.257197440000000, 0.751268630000000 ] mass: 180.947880 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.486349290000000, 0.500000000000000, 0.228776415000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.986349290000000, 0.500000000000000, 0.228776415000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.486349290000000, 0.500000000000000, 0.728776415000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.986349290000000, 0.500000000000000, 0.728776415000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.372046280000000, 0.750000170000000, 0.371997915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.872046280000000, 0.750000170000000, 0.371997915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.372046280000000, 0.750000170000000, 0.871997915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.872046280000000, 0.750000170000000, 0.871997915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.372046280000000, 0.249999830000000, 0.371997915000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.872046280000000, 0.249999830000000, 0.371997915000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.372046280000000, 0.249999830000000, 0.871997915000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.872046280000000, 0.249999830000000, 0.871997915000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.228824890000000, 0.000000000000000, 0.486306945000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.728824890000000, 0.000000000000000, 0.486306945000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.228824890000000, 0.000000000000000, 0.986306945000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.728824890000000, 0.000000000000000, 0.986306945000000 ] mass: 14.006700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.268508300000000, 0.500000000000000, 0.027481160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.768508300000000, 0.500000000000000, 0.027481160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.268508300000000, 0.500000000000000, 0.527481160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.768508300000000, 0.500000000000000, 0.527481160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.381540665000000, 0.209183600000000, 0.120641115000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.881540665000000, 0.209183600000000, 0.120641115000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.381540665000000, 0.209183600000000, 0.620641115000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.881540665000000, 0.209183600000000, 0.620641115000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.381540665000000, 0.790816400000000, 0.120641115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.881540665000000, 0.790816400000000, 0.120641115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.381540665000000, 0.790816400000000, 0.620641115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.881540665000000, 0.790816400000000, 0.620641115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.133375840000000, 0.749999030000000, 0.133330720000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.633375840000000, 0.749999030000000, 0.133330720000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.133375840000000, 0.749999030000000, 0.633330720000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.633375840000000, 0.749999030000000, 0.633330720000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.133375840000000, 0.250000970000000, 0.133330720000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.633375840000000, 0.250000970000000, 0.133330720000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.133375840000000, 0.250000970000000, 0.633330720000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.633375840000000, 0.250000970000000, 0.633330720000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.027531830000000, 0.000000000000000, 0.268467280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.527531830000000, 0.000000000000000, 0.268467280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.027531830000000, 0.000000000000000, 0.768467280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.527531830000000, 0.000000000000000, 0.768467280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.120687220000000, 0.709177510000000, 0.381494960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.620687220000000, 0.709177510000000, 0.381494960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.120687220000000, 0.709177510000000, 0.881494960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.620687220000000, 0.709177510000000, 0.881494960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.120687220000000, 0.290822490000000, 0.381494960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.620687220000000, 0.290822490000000, 0.381494960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.120687220000000, 0.290822490000000, 0.881494960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.620687220000000, 0.290822490000000, 0.881494960000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.706082070000000, 0.000000000000000, 0.041280570000000 ] - [ 0.000000000000000, 2.422207710000000, 0.000000000000000 ] - [ -0.085309260000000, 0.000000000000000, 2.487234680000000 ]- # 2 (Sr) - [ 2.514905700000000, 0.000000000000000, 0.091709900000000 ] - [ 0.000000000000000, 2.398753280000000, 0.000000000000000 ] - [ 0.117129870000000, 0.000000000000000, 2.539928650000000 ]- # 3 (Sr) - [ 2.537008300000000, 0.000000000000000, 0.117563350000000 ] - [ 0.000000000000000, 2.398617190000000, 0.000000000000000 ] - [ 0.091998250000000, 0.000000000000000, 2.517804090000000 ]- # 4 (Sr) - [ 2.487919480000000, 0.000000000000000, -0.088608310000000 ] - [ 0.000000000000000, 2.422228400000000, 0.000000000000000 ] - [ 0.038001970000000, 0.000000000000000, 2.705354910000000 ]- # 5 (Ta) - [ 8.096014600000000, 0.371380830000000, -1.097042400000000 ] - [ -1.332690280000000, 9.799954740000000, 0.195600320000000 ] - [ -0.766894020000000, 0.400053020000000, 7.956160590000001 ]- # 6 (Ta) - [ 8.096014600000000, -0.371380830000000, -1.097042400000001 ] - [ 1.332690280000000, 9.799954740000000, -0.195600320000000 ] - [ -0.766894020000000, -0.400053020000000, 7.956160590000001 ]- # 7 (Ta) - [ 7.983789870000000, -0.394471840000000, -0.768955580000000 ] - [ -0.214704860000000, 9.800136849999999, 1.329676180000000 ] - [ -1.098948440000000, -0.377258670000000, 8.069535589999999 ]- # 8 (Ta) - [ 7.983789870000000, 0.394471840000000, -0.768955580000000 ] - [ 0.214704860000000, 9.800136849999999, -1.329676180000001 ] - [ -1.098948440000000, 0.377258670000000, 8.069535589999999 ]- # 9 (N) - [ -2.254496800000000, 0.000000000000000, 0.141138930000000 ] - [ 0.000000000000000, -9.515236670000000, 0.000000000000000 ] - [ 0.191049870000000, 0.000000000000000, -2.382603420000000 ]- # 10 (N) - [ -4.939751590000000, 0.191068880000000, 2.763323310000001 ] - [ 1.638329150000000, -2.515384820000000, -1.615021960000000 ] - [ 2.763330490000000, -0.188183210000000, -4.859656730000000 ]- # 11 (N) - [ -4.939751590000000, -0.191068880000000, 2.763323310000001 ] - [ -1.638329150000000, -2.515384820000000, 1.615021960000001 ] - [ 2.763330489999999, 0.188183210000000, -4.859656730000000 ]- # 12 (N) - [ -2.387408970000000, 0.000000000000000, 0.188876320000000 ] - [ 0.000000000000000, -9.514815080000000, 0.000000000000000 ] - [ 0.139146390000000, 0.000000000000000, -2.249556430000000 ]- # 13 (O) - [ -2.065722990000000, 0.000000000000000, 0.254321100000000 ] - [ 0.000000000000000, -5.646592050000000, 0.000000000000000 ] - [ 0.128510280000000, 0.000000000000000, -2.288660520000000 ]- # 14 (O) - [ -3.137313860000000, -0.147922310000000, -1.257463030000000 ] - [ -0.626290060000000, -2.139632640000000, -0.666343720000000 ] - [ -2.095676930000000, -0.337333350000000, -4.594324910000000 ]- # 15 (O) - [ -3.137313860000000, 0.147922310000000, -1.257463030000000 ] - [ 0.626290060000000, -2.139632640000000, 0.666343720000000 ] - [ -2.095676929999999, 0.337333350000000, -4.594324910000000 ]- # 16 (O) - [ -4.079400460000000, -0.194682130000000, 2.040159910000000 ] - [ -0.675100410000000, -2.464610060000000, 0.665343030000000 ] - [ 2.040125070000000, 0.191809550000000, -4.020061690000000 ]- # 17 (O) - [ -4.079400460000000, 0.194682130000000, 2.040159910000001 ] - [ 0.675100410000000, -2.464610060000000, -0.665343030000000 ] - [ 2.040125069999999, -0.191809550000000, -4.020061690000000 ]- # 18 (O) - [ -2.294219670000000, 0.000000000000000, 0.125390390000000 ] - [ 0.000000000000000, -5.646770370000000, 0.000000000000000 ] - [ 0.251116570000000, 0.000000000000000, -2.060454050000000 ]- # 19 (O) - [ -4.545372120000000, -0.335353940000000, -2.115858340000000 ] - [ -0.657084140000000, -2.139660280000000, -0.635720370000000 ] - [ -1.277758130000000, -0.152628240000000, -3.186176800000001 ]- # 20 (O) - [ -4.545372120000000, 0.335353940000000, -2.115858340000001 ] - [ 0.657084140000000, -2.139660280000000, 0.635720370000000 ] - [ -1.277758130000000, 0.152628240000000, -3.186176800000001 ]dielectric_constant: - [ 7.004663410000000, 0.000000000000000, -0.952671100000000 ] - 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