# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/851b5e27-7a67-4b4d-849c-810fcbdb2dba/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 Tb4(SiS4)3 / P2_1/c (14) / materials id 16402](https://mdr.nims.go.jp/datasets/412c42bc-0708-49de-a31f-66ae3475744e) ## 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, 1 ]primitive_cell: lattice: - [ 9.770260609999999, 0.000000000000000, -0.056102270000000 ] # a - [ 0.000000000000000, 10.872245780000000, 0.000000000000000 ] # b - [ -6.033141770000000, 0.000000000000000, 15.852233540000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.975180760000000, 0.214513540000000, 0.766450490000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.024819240000000, 0.714513540000000, 0.733549510000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.024819240000000, 0.785486460000000, 0.233549510000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.975180760000000, 0.285486460000000, 0.266450490000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.258694790000000, 0.383106160000000, 0.060116360000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.741305210000000, 0.883106160000000, 0.439883640000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.741305210000000, 0.616893840000000, 0.939883640000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.258694790000000, 0.116893840000000, 0.560116360000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.603865670000000, 0.054071600000000, 0.883005680000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.396134330000000, 0.554071600000000, 0.616994320000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.396134330000000, 0.945928400000000, 0.116994320000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.603865670000000, 0.445928400000000, 0.383005680000000 ] mass: 28.085500 - symbol: S # 13 coordinates: [ 0.070433390000000, 0.039087790000000, 0.811692810000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.929566610000000, 0.539087790000000, 0.688307190000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.929566610000000, 0.960912210000000, 0.188307190000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.070433390000000, 0.460912210000000, 0.311692810000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.183845060000000, 0.561171940000000, 0.027275310000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.816154940000000, 0.061171940000000, 0.472724690000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.816154940000000, 0.438828060000000, 0.972724690000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.183845060000000, 0.938828060000000, 0.527275310000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.522400880000000, 0.233605600000000, 0.873150690000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.477599120000000, 0.733605600000000, 0.626849310000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.477599120000000, 0.766394400000000, 0.126849310000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.522400880000000, 0.266394400000000, 0.373150690000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.186402200000000, 0.974534640000000, 0.021715900000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.813597800000000, 0.474534640000000, 0.478284100000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.813597800000000, 0.025465360000000, 0.978284100000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.186402200000000, 0.525465360000000, 0.521715900000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.620130090000000, 0.977559280000000, 0.770539140000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.379869910000000, 0.477559280000000, 0.729460860000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.379869910000000, 0.022440720000000, 0.229460860000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.620130090000000, 0.522440720000000, 0.270539140000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.447182730000000, 0.935124220000000, 0.907172550000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.552817270000000, 0.435124220000000, 0.592827450000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.552817270000000, 0.064875780000000, 0.092827450000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.447182730000000, 0.564875780000000, 0.407172550000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.462921130000000, 0.345950080000000, 0.052731960000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.537078870000000, 0.845950080000000, 0.447268040000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.537078870000000, 0.654049920000000, 0.947268040000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.462921130000000, 0.154049920000000, 0.552731960000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.094910220000000, 0.259456240000000, 0.984501940000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.905089780000000, 0.759456240000000, 0.515498060000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.905089780000000, 0.740543760000000, 0.015498060000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.094910220000000, 0.240543760000000, 0.484501940000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.160646310000000, 0.336424680000000, 0.812895890000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.839353690000000, 0.836424680000000, 0.687104110000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.839353690000000, 0.663575320000000, 0.187104110000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.160646310000000, 0.163575320000000, 0.312895890000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.113071380000000, 0.712701120000000, 0.866404920000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.886928620000000, 0.212701120000000, 0.633595080000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.886928620000000, 0.287298880000000, 0.133595080000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.113071380000000, 0.787298880000000, 0.366404920000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.736740590000000, 0.652952820000000, 0.814796410000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.263259410000000, 0.152952820000000, 0.685203590000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.263259410000000, 0.347047180000000, 0.185203590000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.736740590000000, 0.847047180000000, 0.314796410000000 ] mass: 32.065000 - symbol: S # 57 coordinates: [ 0.812689930000000, 0.274823950000000, 0.812202470000000 ] mass: 32.065000 - symbol: S # 58 coordinates: [ 0.187310070000000, 0.774823950000000, 0.687797530000000 ] mass: 32.065000 - symbol: S # 59 coordinates: [ 0.187310070000000, 0.725176050000000, 0.187797530000000 ] mass: 32.065000 - symbol: S # 60 coordinates: [ 0.812689930000000, 0.225176050000000, 0.312202470000000 ] mass: 32.065000 - symbol: Tb # 61 coordinates: [ 0.530592610000000, 0.261832280000000, 0.709897900000000 ] mass: 158.925350 - symbol: Tb # 62 coordinates: [ 0.469407390000000, 0.761832280000000, 0.790102100000000 ] mass: 158.925350 - symbol: Tb # 63 coordinates: [ 0.469407390000000, 0.738167720000000, 0.290102100000000 ] mass: 158.925350 - symbol: Tb # 64 coordinates: [ 0.530592610000000, 0.238167720000000, 0.209897900000000 ] mass: 158.925350 - symbol: Tb # 65 coordinates: [ 0.899907560000000, 0.875014320000000, 0.868944860000000 ] mass: 158.925350 - symbol: Tb # 66 coordinates: [ 0.100092440000000, 0.375014320000000, 0.631055140000000 ] mass: 158.925350 - symbol: Tb # 67 coordinates: [ 0.100092440000000, 0.124985680000000, 0.131055140000000 ] mass: 158.925350 - symbol: Tb # 68 coordinates: [ 0.899907560000000, 0.624985680000000, 0.368944860000000 ] mass: 158.925350 - symbol: Tb # 69 coordinates: [ 0.316207390000000, 0.151792340000000, 0.940606620000000 ] mass: 158.925350 - symbol: Tb # 70 coordinates: [ 0.683792610000000, 0.651792340000000, 0.559393380000000 ] mass: 158.925350 - symbol: Tb # 71 coordinates: [ 0.683792610000000, 0.848207660000000, 0.059393380000000 ] mass: 158.925350 - symbol: Tb # 72 coordinates: [ 0.316207390000000, 0.348207660000000, 0.440606620000000 ] mass: 158.925350 - symbol: Tb # 73 coordinates: [ 0.984325910000000, 0.482992550000000, 0.874600230000000 ] mass: 158.925350 - symbol: Tb # 74 coordinates: [ 0.015674090000000, 0.982992550000000, 0.625399770000000 ] mass: 158.925350 - symbol: Tb # 75 coordinates: [ 0.015674090000000, 0.517007450000000, 0.125399770000000 ] mass: 158.925350 - symbol: Tb # 76 coordinates: [ 0.984325910000000, 0.017007450000000, 0.374600230000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.102575581995558, 0.000000000000000, 0.039038853847182 ] # a* - [ 0.000000000000000, 0.091977317311898, 0.000000000000000 ] # b* - [ 0.000363022849872, 0.000000000000000, 0.063220754715113 ] # c*unit_cell: lattice: - [ 9.770260609999999, 0.000000000000000, -0.056102270000000 ] # a - [ 0.000000000000000, 10.872245780000000, 0.000000000000000 ] # b - [ -6.033141770000000, 0.000000000000000, 15.852233540000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.975180760000000, 0.214513540000000, 0.766450490000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.024819240000000, 0.714513540000000, 0.733549510000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.024819240000000, 0.785486460000000, 0.233549510000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.975180760000000, 0.285486460000000, 0.266450490000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.258694790000000, 0.383106160000000, 0.060116360000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.741305210000000, 0.883106160000000, 0.439883640000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.741305210000000, 0.616893840000000, 0.939883640000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.258694790000000, 0.116893840000000, 0.560116360000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.603865670000000, 0.054071600000000, 0.883005680000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.396134330000000, 0.554071600000000, 0.616994320000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.396134330000000, 0.945928400000000, 0.116994320000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.603865670000000, 0.445928400000000, 0.383005680000000 ] mass: 28.085500 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.070433390000000, 0.039087790000000, 0.811692810000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.929566610000000, 0.539087790000000, 0.688307190000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.929566610000000, 0.960912210000000, 0.188307190000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.070433390000000, 0.460912210000000, 0.311692810000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.183845060000000, 0.561171940000000, 0.027275310000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.816154940000000, 0.061171940000000, 0.472724690000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.816154940000000, 0.438828060000000, 0.972724690000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.183845060000000, 0.938828060000000, 0.527275310000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.522400880000000, 0.233605600000000, 0.873150690000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.477599120000000, 0.733605600000000, 0.626849310000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.477599120000000, 0.766394400000000, 0.126849310000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.522400880000000, 0.266394400000000, 0.373150690000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.186402200000000, 0.974534640000000, 0.021715900000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.813597800000000, 0.474534640000000, 0.478284100000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.813597800000000, 0.025465360000000, 0.978284100000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.186402200000000, 0.525465360000000, 0.521715900000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.620130090000000, 0.977559280000000, 0.770539140000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.379869910000000, 0.477559280000000, 0.729460860000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.379869910000000, 0.022440720000000, 0.229460860000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.620130090000000, 0.522440720000000, 0.270539140000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.447182730000000, 0.935124220000000, 0.907172550000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.552817270000000, 0.435124220000000, 0.592827450000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.552817270000000, 0.064875780000000, 0.092827450000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.447182730000000, 0.564875780000000, 0.407172550000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.462921130000000, 0.345950080000000, 0.052731960000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.537078870000000, 0.845950080000000, 0.447268040000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.537078870000000, 0.654049920000000, 0.947268040000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.462921130000000, 0.154049920000000, 0.552731960000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.094910220000000, 0.259456240000000, 0.984501940000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.905089780000000, 0.759456240000000, 0.515498060000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.905089780000000, 0.740543760000000, 0.015498060000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.094910220000000, 0.240543760000000, 0.484501940000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.160646310000000, 0.336424680000000, 0.812895890000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.839353690000000, 0.836424680000000, 0.687104110000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.839353690000000, 0.663575320000000, 0.187104110000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.160646310000000, 0.163575320000000, 0.312895890000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.113071380000000, 0.712701120000000, 0.866404920000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.886928620000000, 0.212701120000000, 0.633595080000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.886928620000000, 0.287298880000000, 0.133595080000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.113071380000000, 0.787298880000000, 0.366404920000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.736740590000000, 0.652952820000000, 0.814796410000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.263259410000000, 0.152952820000000, 0.685203590000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.263259410000000, 0.347047180000000, 0.185203590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.736740590000000, 0.847047180000000, 0.314796410000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.812689930000000, 0.274823950000000, 0.812202470000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.187310070000000, 0.774823950000000, 0.687797530000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.187310070000000, 0.725176050000000, 0.187797530000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.812689930000000, 0.225176050000000, 0.312202470000000 ] mass: 32.065000 reduced_to: 60 - symbol: Tb # 61 coordinates: [ 0.530592610000000, 0.261832280000000, 0.709897900000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 62 coordinates: [ 0.469407390000000, 0.761832280000000, 0.790102100000000 ] mass: 158.925350 reduced_to: 62 - symbol: Tb # 63 coordinates: [ 0.469407390000000, 0.738167720000000, 0.290102100000000 ] mass: 158.925350 reduced_to: 63 - symbol: Tb # 64 coordinates: [ 0.530592610000000, 0.238167720000000, 0.209897900000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 65 coordinates: [ 0.899907560000000, 0.875014320000000, 0.868944860000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 66 coordinates: [ 0.100092440000000, 0.375014320000000, 0.631055140000000 ] mass: 158.925350 reduced_to: 66 - symbol: Tb # 67 coordinates: [ 0.100092440000000, 0.124985680000000, 0.131055140000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 68 coordinates: [ 0.899907560000000, 0.624985680000000, 0.368944860000000 ] mass: 158.925350 reduced_to: 68 - symbol: Tb # 69 coordinates: [ 0.316207390000000, 0.151792340000000, 0.940606620000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 70 coordinates: [ 0.683792610000000, 0.651792340000000, 0.559393380000000 ] mass: 158.925350 reduced_to: 70 - symbol: Tb # 71 coordinates: [ 0.683792610000000, 0.848207660000000, 0.059393380000000 ] mass: 158.925350 reduced_to: 71 - symbol: Tb # 72 coordinates: [ 0.316207390000000, 0.348207660000000, 0.440606620000000 ] mass: 158.925350 reduced_to: 72 - symbol: Tb # 73 coordinates: [ 0.984325910000000, 0.482992550000000, 0.874600230000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 74 coordinates: [ 0.015674090000000, 0.982992550000000, 0.625399770000000 ] mass: 158.925350 reduced_to: 74 - symbol: Tb # 75 coordinates: [ 0.015674090000000, 0.517007450000000, 0.125399770000000 ] mass: 158.925350 reduced_to: 75 - symbol: Tb # 76 coordinates: [ 0.984325910000000, 0.017007450000000, 0.374600230000000 ] mass: 158.925350 reduced_to: 76supercell: lattice: - [ 9.770260609999999, 0.000000000000000, -0.056102270000000 ] # a - [ 0.000000000000000, 10.872245780000000, 0.000000000000000 ] # b - [ -6.033141770000000, 0.000000000000000, 15.852233540000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.975180760000000, 0.214513540000000, 0.766450490000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.024819240000000, 0.714513540000000, 0.733549510000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.024819240000000, 0.785486460000000, 0.233549510000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.975180760000000, 0.285486460000000, 0.266450490000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.258694790000000, 0.383106160000000, 0.060116360000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.741305210000000, 0.883106160000000, 0.439883640000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.741305210000000, 0.616893840000000, 0.939883640000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.258694790000000, 0.116893840000000, 0.560116360000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.603865670000000, 0.054071600000000, 0.883005680000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.396134330000000, 0.554071600000000, 0.616994320000000 ] mass: 28.085500 reduced_to: 10 - 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