# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46bb4f9e-a4d9-4353-8359-0761e11aa0b0/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 Sr2SnSe5 / P2_12_12 (18) / materials id 568525](https://mdr.nims.go.jp/datasets/5fa5edea-c0f4-452f-8910-5805d01de309) ## 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_12_12" number: 18 Hall_symbol: "P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.040526890000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.375890949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.538472620000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.252726780000000, 0.430357420000000, 0.241269500000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.616379190000000, 0.821831700000000, 0.256539840000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.381334130000000, 0.178913290000000, 0.759388590000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.116379190000000, 0.678168300000000, 0.743460160000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.118665870000000, 0.678913290000000, 0.240611410000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.618665870000000, 0.821086710000000, 0.759388590000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.883620810000000, 0.321831700000000, 0.743460160000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.748278480000000, 0.569919950000000, 0.737571800000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.752726780000000, 0.069642580000000, 0.758730500000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.747273220000000, 0.569642580000000, 0.241269500000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.247273220000000, 0.930357420000000, 0.758730500000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.751721520000000, 0.069919950000000, 0.262428200000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.251721520000000, 0.430080050000000, 0.737571800000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.383620810000000, 0.178168300000000, 0.256539840000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.248278480000000, 0.930080050000000, 0.262428200000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.881334130000000, 0.321086710000000, 0.240611410000000 ] mass: 87.620000 - symbol: Sn # 17 coordinates: [ 0.088882810000000, 0.172323660000000, 0.016649060000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.411117190000000, 0.672323660000000, 0.983350940000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.052794800000000, 0.106047500000000, 0.496730170000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.552794800000000, 0.393952500000000, 0.503269830000000 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.588882810000000, 0.327676340000000, 0.983350940000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.947205200000000, 0.893952500000000, 0.496730170000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.447205200000000, 0.606047500000000, 0.503269830000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.911117190000000, 0.827676340000000, 0.016649060000000 ] mass: 118.710000 - symbol: Se # 25 coordinates: [ 0.873413540000000, 0.761304650000000, 0.286962010000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.938202760000000, 0.610070760000000, 0.984329140000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.561797240000000, 0.110070760000000, 0.015670860000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.739801400000000, 0.927648790000000, 0.514578170000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.365727980000000, 0.317798710000000, 0.494405980000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.248241020000000, 0.069868540000000, 0.013731570000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.251758980000000, 0.569868540000000, 0.986268430000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.126586460000000, 0.238695350000000, 0.286962010000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.629896970000000, 0.249415330000000, 0.234279410000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.760198600000000, 0.427648790000000, 0.485421830000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.659252050000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.057426250000000, 0.388880170000000, 0.485067110000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.162907960000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.061797240000000, 0.389929240000000, 0.984329140000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.623550290000000, 0.674872570000000, 0.993836110000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.837092040000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.273007330000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.123550290000000, 0.825127430000000, 0.006163890000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.442573750000000, 0.888880170000000, 0.514932890000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.376449710000000, 0.325127430000000, 0.993836110000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.634272020000000, 0.682201290000000, 0.494405980000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.727572380000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.557426250000000, 0.111119830000000, 0.514932890000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.865727980000000, 0.182201290000000, 0.505594020000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.134272020000000, 0.817798710000000, 0.505594020000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.239801400000000, 0.572351210000000, 0.485421830000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.942573750000000, 0.611119830000000, 0.485067110000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.438202760000000, 0.889929240000000, 0.015670860000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.751758980000000, 0.930131460000000, 0.013731570000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.876449710000000, 0.174872570000000, 0.006163890000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.340747950000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.129896970000000, 0.250584670000000, 0.765720590000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.260198600000000, 0.072351210000000, 0.514578170000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.726992670000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.373413540000000, 0.738695350000000, 0.713037990000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.870103030000000, 0.749415330000000, 0.765720590000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.626586460000000, 0.261304650000000, 0.713037990000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.748241020000000, 0.430131460000000, 0.986268430000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.370103030000000, 0.750584670000000, 0.234279410000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.272427620000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.083052843877665, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.061065379774039, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117116965118288 ] # c*unit_cell: lattice: - [ 12.040526890000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.375890949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.538472620000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.252726780000000, 0.430357420000000, 0.241269500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.616379190000000, 0.821831700000000, 0.256539840000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.381334130000000, 0.178913290000000, 0.759388590000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.116379190000000, 0.678168300000000, 0.743460160000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.118665870000000, 0.678913290000000, 0.240611410000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.618665870000000, 0.821086710000000, 0.759388590000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.883620810000000, 0.321831700000000, 0.743460160000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.748278480000000, 0.569919950000000, 0.737571800000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.752726780000000, 0.069642580000000, 0.758730500000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.747273220000000, 0.569642580000000, 0.241269500000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.247273220000000, 0.930357420000000, 0.758730500000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.751721520000000, 0.069919950000000, 0.262428200000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.251721520000000, 0.430080050000000, 0.737571800000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.383620810000000, 0.178168300000000, 0.256539840000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.248278480000000, 0.930080050000000, 0.262428200000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.881334130000000, 0.321086710000000, 0.240611410000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.088882810000000, 0.172323660000000, 0.016649060000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.411117190000000, 0.672323660000000, 0.983350940000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.052794800000000, 0.106047500000000, 0.496730170000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.552794800000000, 0.393952500000000, 0.503269830000000 ] mass: 118.710000 reduced_to: 20 - symbol: Sn # 21 coordinates: [ 0.588882810000000, 0.327676340000000, 0.983350940000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.947205200000000, 0.893952500000000, 0.496730170000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.447205200000000, 0.606047500000000, 0.503269830000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.911117190000000, 0.827676340000000, 0.016649060000000 ] mass: 118.710000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.873413540000000, 0.761304650000000, 0.286962010000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.938202760000000, 0.610070760000000, 0.984329140000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.561797240000000, 0.110070760000000, 0.015670860000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.739801400000000, 0.927648790000000, 0.514578170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.365727980000000, 0.317798710000000, 0.494405980000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.248241020000000, 0.069868540000000, 0.013731570000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.251758980000000, 0.569868540000000, 0.986268430000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.126586460000000, 0.238695350000000, 0.286962010000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.629896970000000, 0.249415330000000, 0.234279410000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.760198600000000, 0.427648790000000, 0.485421830000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.659252050000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.057426250000000, 0.388880170000000, 0.485067110000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.162907960000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.061797240000000, 0.389929240000000, 0.984329140000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.623550290000000, 0.674872570000000, 0.993836110000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.837092040000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.273007330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.123550290000000, 0.825127430000000, 0.006163890000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.442573750000000, 0.888880170000000, 0.514932890000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.376449710000000, 0.325127430000000, 0.993836110000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.634272020000000, 0.682201290000000, 0.494405980000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.727572380000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.557426250000000, 0.111119830000000, 0.514932890000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.865727980000000, 0.182201290000000, 0.505594020000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.134272020000000, 0.817798710000000, 0.505594020000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.239801400000000, 0.572351210000000, 0.485421830000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.942573750000000, 0.611119830000000, 0.485067110000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.438202760000000, 0.889929240000000, 0.015670860000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.751758980000000, 0.930131460000000, 0.013731570000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.876449710000000, 0.174872570000000, 0.006163890000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.340747950000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.129896970000000, 0.250584670000000, 0.765720590000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.260198600000000, 0.072351210000000, 0.514578170000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.726992670000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.373413540000000, 0.738695350000000, 0.713037990000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.870103030000000, 0.749415330000000, 0.765720590000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.626586460000000, 0.261304650000000, 0.713037990000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.748241020000000, 0.430131460000000, 0.986268430000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.370103030000000, 0.750584670000000, 0.234279410000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.272427620000000 ] mass: 78.960000 reduced_to: 64supercell: lattice: - [ 12.040526890000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.375890949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.076945240000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.252726780000000, 0.430357420000000, 0.120634750000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.252726780000000, 0.430357420000000, 0.620634750000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.616379190000000, 0.821831700000000, 0.128269920000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.616379190000000, 0.821831700000000, 0.628269920000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.381334130000000, 0.178913290000000, 0.379694295000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.381334130000000, 0.178913290000000, 0.879694295000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.116379190000000, 0.678168300000000, 0.371730080000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.116379190000000, 0.678168300000000, 0.871730080000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.118665870000000, 0.678913290000000, 0.120305705000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.118665870000000, 0.678913290000000, 0.620305705000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.618665870000000, 0.821086710000000, 0.379694295000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.618665870000000, 0.821086710000000, 0.879694295000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.883620810000000, 0.321831700000000, 0.371730080000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.883620810000000, 0.321831700000000, 0.871730080000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.748278480000000, 0.569919950000000, 0.368785900000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.748278480000000, 0.569919950000000, 0.868785900000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.752726780000000, 0.069642580000000, 0.379365250000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.752726780000000, 0.069642580000000, 0.879365250000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.747273220000000, 0.569642580000000, 0.120634750000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.747273220000000, 0.569642580000000, 0.620634750000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.247273220000000, 0.930357420000000, 0.379365250000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.247273220000000, 0.930357420000000, 0.879365250000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.751721520000000, 0.069919950000000, 0.131214100000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.751721520000000, 0.069919950000000, 0.631214100000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 25 coordinates: [ 0.251721520000000, 0.430080050000000, 0.368785900000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.251721520000000, 0.430080050000000, 0.868785900000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.383620810000000, 0.178168300000000, 0.128269920000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.383620810000000, 0.178168300000000, 0.628269920000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 29 coordinates: [ 0.248278480000000, 0.930080050000000, 0.131214100000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.248278480000000, 0.930080050000000, 0.631214100000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.881334130000000, 0.321086710000000, 0.120305705000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.881334130000000, 0.321086710000000, 0.620305705000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.088882810000000, 0.172323660000000, 0.008324530000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.088882810000000, 0.172323660000000, 0.508324530000000 ] mass: 118.710000 reduced_to: 33 - 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