# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a6f5de1-0073-4080-ab21-bc413d91b95d/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 SiPb4(ClO)4 / P2_1/c (14) / materials id 561110](https://mdr.nims.go.jp/datasets/97b9cf7e-6a81-468b-9974-76b4a91d7873) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.718907560000000, 0.000000000000000, -0.025172330000000 ] # a - [ 0.000000000000000, 15.502808240000000, 0.000000000000000 ] # b - [ -0.326913350000000, 0.000000000000000, 8.238827750000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.865812750000000, 0.648169040000000, 0.350776380000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.865812750000000, 0.851830960000000, 0.850776380000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.134187250000000, 0.351830960000000, 0.649223620000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.134187250000000, 0.148169040000000, 0.149223620000000 ] mass: 28.085500 - symbol: Pb # 5 coordinates: [ 0.069634090000000, 0.800003130000000, 0.497010840000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.653420750000000, 0.994811930000000, 0.701706940000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.346579250000000, 0.494811930000000, 0.798293060000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.397515640000000, 0.242528030000000, 0.935178920000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.602484360000000, 0.742528030000000, 0.564821080000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.157019930000000, 0.970612980000000, 0.845341470000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.842980070000000, 0.029387020000000, 0.154658530000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.069634090000000, 0.699996870000000, 0.997010840000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.930365910000000, 0.300003130000000, 0.002989160000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.653420750000000, 0.505188070000000, 0.201706940000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.930365910000000, 0.199996870000000, 0.502989160000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.346579250000000, 0.005188070000000, 0.298293060000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.842980070000000, 0.470612980000000, 0.654658530000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.157019930000000, 0.529387020000000, 0.345341470000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.397515640000000, 0.257471970000000, 0.435178920000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.602484360000000, 0.757471970000000, 0.064821080000000 ] mass: 207.200000 - symbol: Cl # 21 coordinates: [ 0.659785510000000, 0.622305050000000, 0.830903600000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.629100190000000, 0.390754250000000, 0.887252380000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.766619570000000, 0.344422300000000, 0.383923100000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.370899810000000, 0.609245750000000, 0.112747620000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.233380430000000, 0.844422300000000, 0.116076900000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.233380430000000, 0.655577700000000, 0.616076900000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.370899810000000, 0.890754250000000, 0.612747620000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.659785510000000, 0.877694950000000, 0.330903600000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.340214490000000, 0.122305050000000, 0.669096400000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.340214490000000, 0.377694950000000, 0.169096400000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.766619570000000, 0.155577700000000, 0.883923100000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.629100190000000, 0.109245750000000, 0.387252380000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: O # 37 coordinates: [ 0.971825930000000, 0.172336080000000, 0.232306260000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.123811780000000, 0.043870900000000, 0.107285390000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.876188220000000, 0.543870900000000, 0.392714610000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.123811780000000, 0.456129100000000, 0.607285390000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.853707850000000, 0.790059050000000, 0.011160190000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.971825930000000, 0.327663920000000, 0.732306260000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.853707850000000, 0.709940950000000, 0.511160190000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.707769600000000, 0.656340700000000, 0.236071180000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.028174070000000, 0.827663920000000, 0.767693740000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.146292150000000, 0.290059050000000, 0.488839810000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.876188220000000, 0.956129100000000, 0.892714610000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.146292150000000, 0.209940950000000, 0.988839810000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.292230400000000, 0.156340700000000, 0.263928820000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.707769600000000, 0.843659300000000, 0.736071180000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.292230400000000, 0.343659300000000, 0.763928820000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.028174070000000, 0.672336080000000, 0.267693740000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.114706408466271, 0.000000000000000, 0.004551503854195 ] # a* - [ 0.000000000000000, 0.064504442325476, 0.000000000000000 ] # b* - [ 0.000350465825315, 0.000000000000000, 0.121390397069172 ] # c*unit_cell: lattice: - [ 8.718907560000000, 0.000000000000000, -0.025172330000000 ] # a - [ 0.000000000000000, 15.502808240000000, 0.000000000000000 ] # b - [ -0.326913350000000, 0.000000000000000, 8.238827750000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.865812750000000, 0.648169040000000, 0.350776380000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.865812750000000, 0.851830960000000, 0.850776380000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.134187250000000, 0.351830960000000, 0.649223620000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.134187250000000, 0.148169040000000, 0.149223620000000 ] mass: 28.085500 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.069634090000000, 0.800003130000000, 0.497010840000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.653420750000000, 0.994811930000000, 0.701706940000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.346579250000000, 0.494811930000000, 0.798293060000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.397515640000000, 0.242528030000000, 0.935178920000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.602484360000000, 0.742528030000000, 0.564821080000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.157019930000000, 0.970612980000000, 0.845341470000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.842980070000000, 0.029387020000000, 0.154658530000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.069634090000000, 0.699996870000000, 0.997010840000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.930365910000000, 0.300003130000000, 0.002989160000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.653420750000000, 0.505188070000000, 0.201706940000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.930365910000000, 0.199996870000000, 0.502989160000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.346579250000000, 0.005188070000000, 0.298293060000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.842980070000000, 0.470612980000000, 0.654658530000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.157019930000000, 0.529387020000000, 0.345341470000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.397515640000000, 0.257471970000000, 0.435178920000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.602484360000000, 0.757471970000000, 0.064821080000000 ] mass: 207.200000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.659785510000000, 0.622305050000000, 0.830903600000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.629100190000000, 0.390754250000000, 0.887252380000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.766619570000000, 0.344422300000000, 0.383923100000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.370899810000000, 0.609245750000000, 0.112747620000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.233380430000000, 0.844422300000000, 0.116076900000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.233380430000000, 0.655577700000000, 0.616076900000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.370899810000000, 0.890754250000000, 0.612747620000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.659785510000000, 0.877694950000000, 0.330903600000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.340214490000000, 0.122305050000000, 0.669096400000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.340214490000000, 0.377694950000000, 0.169096400000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.766619570000000, 0.155577700000000, 0.883923100000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.629100190000000, 0.109245750000000, 0.387252380000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.971825930000000, 0.172336080000000, 0.232306260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.123811780000000, 0.043870900000000, 0.107285390000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.876188220000000, 0.543870900000000, 0.392714610000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.123811780000000, 0.456129100000000, 0.607285390000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.853707850000000, 0.790059050000000, 0.011160190000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.971825930000000, 0.327663920000000, 0.732306260000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.853707850000000, 0.709940950000000, 0.511160190000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.707769600000000, 0.656340700000000, 0.236071180000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.028174070000000, 0.827663920000000, 0.767693740000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.146292150000000, 0.290059050000000, 0.488839810000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.876188220000000, 0.956129100000000, 0.892714610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.146292150000000, 0.209940950000000, 0.988839810000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.292230400000000, 0.156340700000000, 0.263928820000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.707769600000000, 0.843659300000000, 0.736071180000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.292230400000000, 0.343659300000000, 0.763928820000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.028174070000000, 0.672336080000000, 0.267693740000000 ] mass: 15.999400 reduced_to: 52supercell: lattice: - [ 8.718907560000000, 0.000000000000000, -0.025172330000000 ] # a - [ 0.000000000000000, 15.502808240000000, 0.000000000000000 ] # b - [ -0.653826700000000, 0.000000000000000, 16.477655500000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.865812750000000, 0.648169040000000, 0.175388190000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.865812750000000, 0.648169040000000, 0.675388190000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.865812750000000, 0.851830960000000, 0.425388190000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.865812750000000, 0.851830960000000, 0.925388190000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.134187250000000, 0.351830960000000, 0.324611810000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.134187250000000, 0.351830960000000, 0.824611810000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.134187250000000, 0.148169040000000, 0.074611810000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.134187250000000, 0.148169040000000, 0.574611810000000 ] mass: 28.085500 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.069634090000000, 0.800003130000000, 0.248505420000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.069634090000000, 0.800003130000000, 0.748505420000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.653420750000000, 0.994811930000000, 0.350853470000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.653420750000000, 0.994811930000000, 0.850853470000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 13 coordinates: [ 0.346579250000000, 0.494811930000000, 0.399146530000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.346579250000000, 0.494811930000000, 0.899146530000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.397515640000000, 0.242528030000000, 0.467589460000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.397515640000000, 0.242528030000000, 0.967589460000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.602484360000000, 0.742528030000000, 0.282410540000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.602484360000000, 0.742528030000000, 0.782410540000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.157019930000000, 0.970612980000000, 0.422670735000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.157019930000000, 0.970612980000000, 0.922670735000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.842980070000000, 0.029387020000000, 0.077329265000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.842980070000000, 0.029387020000000, 0.577329265000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.069634090000000, 0.699996870000000, 0.498505420000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.069634090000000, 0.699996870000000, 0.998505420000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.930365910000000, 0.300003130000000, 0.001494580000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.930365910000000, 0.300003130000000, 0.501494580000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.653420750000000, 0.505188070000000, 0.100853470000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.653420750000000, 0.505188070000000, 0.600853470000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 29 coordinates: [ 0.930365910000000, 0.199996870000000, 0.251494580000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.930365910000000, 0.199996870000000, 0.751494580000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.346579250000000, 0.005188070000000, 0.149146530000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.346579250000000, 0.005188070000000, 0.649146530000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.842980070000000, 0.470612980000000, 0.327329265000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.842980070000000, 0.470612980000000, 0.827329265000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.157019930000000, 0.529387020000000, 0.172670735000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.157019930000000, 0.529387020000000, 0.672670735000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.397515640000000, 0.257471970000000, 0.217589460000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.397515640000000, 0.257471970000000, 0.717589460000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.602484360000000, 0.757471970000000, 0.032410540000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.602484360000000, 0.757471970000000, 0.532410540000000 ] mass: 207.200000 reduced_to: 39 - symbol: Cl # 41 coordinates: [ 0.659785510000000, 0.622305050000000, 0.415451800000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.659785510000000, 0.622305050000000, 0.915451800000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.629100190000000, 0.390754250000000, 0.443626190000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.629100190000000, 0.390754250000000, 0.943626190000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.766619570000000, 0.344422300000000, 0.191961550000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.766619570000000, 0.344422300000000, 0.691961550000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.370899810000000, 0.609245750000000, 0.056373810000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.370899810000000, 0.609245750000000, 0.556373810000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 49 coordinates: [ 0.233380430000000, 0.844422300000000, 0.058038450000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.233380430000000, 0.844422300000000, 0.558038450000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.233380430000000, 0.655577700000000, 0.308038450000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.233380430000000, 0.655577700000000, 0.808038450000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.370899810000000, 0.890754250000000, 0.306373810000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.370899810000000, 0.890754250000000, 0.806373810000000 ] mass: 35.453000 reduced_to: 55 - 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