# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35a19ab9-bf2c-4401-9cac-56657cc02f67/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 Pb2Se(NO4)2 / Pmn2_1 (31) / materials id 615850](https://mdr.nims.go.jp/datasets/f1458514-f678-4925-a11e-54584780af3e) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.514551520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.483031179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.716319250000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.500000000000000, 0.013912670000000, 0.779159930000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.670432360000000, 0.501531110000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.329567640000000, 0.001531110000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.986087330000000, 0.279159930000000 ] mass: 207.200000 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.815681530000000, 0.805108310000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.184318470000000, 0.305108310000000 ] mass: 78.960000 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.521765500000000, 0.363746730000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.478234500000000, 0.863746730000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.176353400000000, 0.595909190000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.500000000000000, 0.823646600000000, 0.095909190000000 ] mass: 14.006700 - symbol: O # 11 coordinates: [ 0.693012810000000, 0.785033100000000, 0.176554330000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.623335760000000, 0.464273170000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.962549590000000, 0.918803740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.306987190000000, 0.785033100000000, 0.176554330000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.198802340000000, 0.471493060000000, 0.312175610000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.376664240000000, 0.964273170000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.255551810000000, 0.157845240000000, 0.147085760000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.801197660000000, 0.471493060000000, 0.312175610000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.744448190000000, 0.157845240000000, 0.147085760000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.755551810000000, 0.842154760000000, 0.647085760000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.037450410000000, 0.418803740000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.806987190000000, 0.214966900000000, 0.676554330000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.244448190000000, 0.842154760000000, 0.647085760000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.193012810000000, 0.214966900000000, 0.676554330000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.698802340000000, 0.528506940000000, 0.812175610000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.301197660000000, 0.528506940000000, 0.812175610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.181338409183998, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.095392256574400, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148891076016078 ] # c*unit_cell: lattice: - [ 5.514551520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.483031179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.716319250000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.500000000000000, 0.013912670000000, 0.779159930000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.670432360000000, 0.501531110000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.329567640000000, 0.001531110000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.986087330000000, 0.279159930000000 ] mass: 207.200000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.815681530000000, 0.805108310000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.184318470000000, 0.305108310000000 ] mass: 78.960000 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.521765500000000, 0.363746730000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.478234500000000, 0.863746730000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.176353400000000, 0.595909190000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.500000000000000, 0.823646600000000, 0.095909190000000 ] mass: 14.006700 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.693012810000000, 0.785033100000000, 0.176554330000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.623335760000000, 0.464273170000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.962549590000000, 0.918803740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.306987190000000, 0.785033100000000, 0.176554330000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.198802340000000, 0.471493060000000, 0.312175610000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.376664240000000, 0.964273170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.255551810000000, 0.157845240000000, 0.147085760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.801197660000000, 0.471493060000000, 0.312175610000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.744448190000000, 0.157845240000000, 0.147085760000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.755551810000000, 0.842154760000000, 0.647085760000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.037450410000000, 0.418803740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.806987190000000, 0.214966900000000, 0.676554330000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.244448190000000, 0.842154760000000, 0.647085760000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.193012810000000, 0.214966900000000, 0.676554330000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.698802340000000, 0.528506940000000, 0.812175610000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.301197660000000, 0.528506940000000, 0.812175610000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 11.029103040000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.483031179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.432638499999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.250000000000000, 0.013912670000000, 0.389579965000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.750000000000000, 0.013912670000000, 0.389579965000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.250000000000000, 0.013912670000000, 0.889579965000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.750000000000000, 0.013912670000000, 0.889579965000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.250000000000000, 0.670432360000000, 0.250765555000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.750000000000000, 0.670432360000000, 0.250765555000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.250000000000000, 0.670432360000000, 0.750765555000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.750000000000000, 0.670432360000000, 0.750765555000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.329567640000000, 0.000765555000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.329567640000000, 0.000765555000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.329567640000000, 0.500765555000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.329567640000000, 0.500765555000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.986087330000000, 0.139579965000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.500000000000000, 0.986087330000000, 0.139579965000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.986087330000000, 0.639579965000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.986087330000000, 0.639579965000000 ] mass: 207.200000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.815681530000000, 0.402554155000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.500000000000000, 0.815681530000000, 0.402554155000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.815681530000000, 0.902554155000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.815681530000000, 0.902554155000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.250000000000000, 0.184318470000000, 0.152554155000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.750000000000000, 0.184318470000000, 0.152554155000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.250000000000000, 0.184318470000000, 0.652554155000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.750000000000000, 0.184318470000000, 0.652554155000000 ] mass: 78.960000 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.521765500000000, 0.181873365000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.500000000000000, 0.521765500000000, 0.181873365000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.000000000000000, 0.521765500000000, 0.681873365000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.500000000000000, 0.521765500000000, 0.681873365000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.250000000000000, 0.478234500000000, 0.431873365000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.750000000000000, 0.478234500000000, 0.431873365000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.250000000000000, 0.478234500000000, 0.931873365000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.750000000000000, 0.478234500000000, 0.931873365000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.000000000000000, 0.176353400000000, 0.297954595000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.500000000000000, 0.176353400000000, 0.297954595000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.000000000000000, 0.176353400000000, 0.797954595000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.500000000000000, 0.176353400000000, 0.797954595000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.250000000000000, 0.823646600000000, 0.047954595000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.750000000000000, 0.823646600000000, 0.047954595000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.250000000000000, 0.823646600000000, 0.547954595000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.750000000000000, 0.823646600000000, 0.547954595000000 ] mass: 14.006700 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.346506405000000, 0.785033100000000, 0.088277165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.846506405000000, 0.785033100000000, 0.088277165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.346506405000000, 0.785033100000000, 0.588277165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.846506405000000, 0.785033100000000, 0.588277165000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.623335760000000, 0.232136585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.623335760000000, 0.232136585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.623335760000000, 0.732136585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.623335760000000, 0.732136585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.962549590000000, 0.459401870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.962549590000000, 0.459401870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.962549590000000, 0.959401870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.962549590000000, 0.959401870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.153493595000000, 0.785033100000000, 0.088277165000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.653493595000000, 0.785033100000000, 0.088277165000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.153493595000000, 0.785033100000000, 0.588277165000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.653493595000000, 0.785033100000000, 0.588277165000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.099401170000000, 0.471493060000000, 0.156087805000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.599401170000000, 0.471493060000000, 0.156087805000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.099401170000000, 0.471493060000000, 0.656087805000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.599401170000000, 0.471493060000000, 0.656087805000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.376664240000000, 0.482136585000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.376664240000000, 0.482136585000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.376664240000000, 0.982136585000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.376664240000000, 0.982136585000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.127775905000000, 0.157845240000000, 0.073542880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.627775905000000, 0.157845240000000, 0.073542880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.127775905000000, 0.157845240000000, 0.573542880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.627775905000000, 0.157845240000000, 0.573542880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.400598830000000, 0.471493060000000, 0.156087805000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.900598830000000, 0.471493060000000, 0.156087805000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.400598830000000, 0.471493060000000, 0.656087805000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.900598830000000, 0.471493060000000, 0.656087805000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.372224095000000, 0.157845240000000, 0.073542880000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.872224095000000, 0.157845240000000, 0.073542880000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.372224095000000, 0.157845240000000, 0.573542880000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.872224095000000, 0.157845240000000, 0.573542880000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.377775905000000, 0.842154760000000, 0.323542880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.877775905000000, 0.842154760000000, 0.323542880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.377775905000000, 0.842154760000000, 0.823542880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.877775905000000, 0.842154760000000, 0.823542880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.037450410000000, 0.209401870000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.037450410000000, 0.209401870000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.037450410000000, 0.709401870000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.037450410000000, 0.709401870000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.403493595000000, 0.214966900000000, 0.338277165000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.903493595000000, 0.214966900000000, 0.338277165000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.403493595000000, 0.214966900000000, 0.838277165000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.903493595000000, 0.214966900000000, 0.838277165000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.122224095000000, 0.842154760000000, 0.323542880000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.622224095000000, 0.842154760000000, 0.323542880000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.122224095000000, 0.842154760000000, 0.823542880000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.622224095000000, 0.842154760000000, 0.823542880000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.096506405000000, 0.214966900000000, 0.338277165000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.596506405000000, 0.214966900000000, 0.338277165000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.096506405000000, 0.214966900000000, 0.838277165000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.596506405000000, 0.214966900000000, 0.838277165000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.349401170000000, 0.528506940000000, 0.406087805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.849401170000000, 0.528506940000000, 0.406087805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.349401170000000, 0.528506940000000, 0.906087805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.849401170000000, 0.528506940000000, 0.906087805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.150598830000000, 0.528506940000000, 0.406087805000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.650598830000000, 0.528506940000000, 0.406087805000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.150598830000000, 0.528506940000000, 0.906087805000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.650598830000000, 0.528506940000000, 0.906087805000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Pb) - [ 3.482303900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.665900870000000, -0.330030720000000 ] - [ 0.000000000000000, -0.105157060000000, 3.506287310000000 ]- # 2 (Pb) - [ 3.530530730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.477733610000000, -0.359709350000000 ] - [ 0.000000000000000, 0.247327370000000, 3.286235110000000 ]- # 3 (Pb) - [ 3.530530730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.477733610000000, 0.359709350000000 ] - [ 0.000000000000000, -0.247327370000000, 3.286235110000000 ]- # 4 (Pb) - [ 3.482303900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.665900870000000, 0.330030720000000 ] - [ 0.000000000000000, 0.105157060000000, 3.506287310000000 ]- # 5 (Se) - [ 4.120870530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.587607910000000, 0.535922200000000 ] - [ 0.000000000000000, 0.829864190000000, 2.894015230000000 ]- # 6 (Se) - [ 4.120870530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.587607910000000, -0.535922200000000 ] - [ 0.000000000000000, -0.829864190000000, 2.894015230000000 ]- # 7 (N) - [ 2.654038290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.348677610000000, 1.282416400000000 ] - [ 0.000000000000000, 1.444655970000000, 0.960156510000000 ]- # 8 (N) - [ 2.654038290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.348677610000000, -1.282416400000000 ] - [ 0.000000000000000, -1.444655970000000, 0.960156510000000 ]- # 9 (N) - [ 2.970765790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.503824570000000, 0.026361970000000 ] - [ 0.000000000000000, -0.204818660000000, -0.045327930000000 ]- # 10 (N) - [ 2.970765790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.503824570000000, -0.026361970000000 ] - [ 0.000000000000000, 0.204818660000000, -0.045327930000000 ]- # 11 (O) - [ -2.141012460000000, 0.247047650000000, -0.732627880000000 ] - [ -0.142921570000000, -0.505060340000000, 0.360867390000000 ] - [ 0.310329500000000, 0.274242230000000, -1.061630920000000 ]- # 12 (O) - [ -1.373867640000000, 0.000000000000000, 0.000000000000000 ] - 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