# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a9a4ed4-ab30-461e-b841-eff90a35cfc5/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 SrLi2(SiN2)2 / Pa-3 (205) / materials id 978840](https://mdr.nims.go.jp/datasets/10ec1257-43e4-4be1-a594-7a30d0b71443) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.699576860000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.699576860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.699576860000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.217044590000000, 0.217044590000000, 0.217044590000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.282955410000000, 0.782955410000000, 0.717044590000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.717044590000000, 0.282955410000000, 0.782955410000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.782955410000000, 0.717044590000000, 0.282955410000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.782955410000000, 0.782955410000000, 0.782955410000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.717044590000000, 0.217044590000000, 0.282955410000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.282955410000000, 0.717044590000000, 0.217044590000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.217044590000000, 0.282955410000000, 0.717044590000000 ] mass: 87.620000 - symbol: Li # 13 coordinates: [ 0.230474150000000, 0.971890070000000, 0.108594930000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.269525850000000, 0.028109930000000, 0.608594930000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.730474150000000, 0.528109930000000, 0.891405070000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.769525850000000, 0.471890070000000, 0.391405070000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.108594930000000, 0.230474150000000, 0.971890070000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.971890070000000, 0.108594930000000, 0.230474150000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.391405070000000, 0.769525850000000, 0.471890070000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.028109930000000, 0.608594930000000, 0.269525850000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.608594930000000, 0.269525850000000, 0.028109930000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.528109930000000, 0.891405070000000, 0.730474150000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.891405070000000, 0.730474150000000, 0.528109930000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.471890070000000, 0.391405070000000, 0.769525850000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.769525850000000, 0.028109930000000, 0.891405070000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.730474150000000, 0.971890070000000, 0.391405070000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.269525850000000, 0.471890070000000, 0.108594930000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.230474150000000, 0.528109930000000, 0.608594930000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.891405070000000, 0.769525850000000, 0.028109930000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.028109930000000, 0.891405070000000, 0.769525850000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.608594930000000, 0.230474150000000, 0.528109930000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.971890070000000, 0.391405070000000, 0.730474150000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.391405070000000, 0.730474150000000, 0.971890070000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.471890070000000, 0.108594930000000, 0.269525850000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.108594930000000, 0.269525850000000, 0.471890070000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.528109930000000, 0.608594930000000, 0.230474150000000 ] mass: 6.941000 - symbol: Si # 37 coordinates: [ 0.479796110000000, 0.370297160000000, 0.244132260000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.020203890000000, 0.629702840000000, 0.744132260000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.979796110000000, 0.129702840000000, 0.755867740000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.520203890000000, 0.870297160000000, 0.255867740000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.244132260000000, 0.479796110000000, 0.370297160000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.370297160000000, 0.244132260000000, 0.479796110000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.255867740000000, 0.520203890000000, 0.870297160000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.629702840000000, 0.744132260000000, 0.020203890000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.744132260000000, 0.020203890000000, 0.629702840000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.129702840000000, 0.755867740000000, 0.979796110000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.755867740000000, 0.979796110000000, 0.129702840000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.870297160000000, 0.255867740000000, 0.520203890000000 ] mass: 28.085500 - symbol: Si # 49 coordinates: [ 0.520203890000000, 0.629702840000000, 0.755867740000000 ] mass: 28.085500 - symbol: Si # 50 coordinates: [ 0.979796110000000, 0.370297160000000, 0.255867740000000 ] mass: 28.085500 - symbol: Si # 51 coordinates: [ 0.020203890000000, 0.870297160000000, 0.244132260000000 ] mass: 28.085500 - symbol: Si # 52 coordinates: [ 0.479796110000000, 0.129702840000000, 0.744132260000000 ] mass: 28.085500 - symbol: Si # 53 coordinates: [ 0.755867740000000, 0.520203890000000, 0.629702840000000 ] mass: 28.085500 - symbol: Si # 54 coordinates: [ 0.629702840000000, 0.755867740000000, 0.520203890000000 ] mass: 28.085500 - symbol: Si # 55 coordinates: [ 0.744132260000000, 0.479796110000000, 0.129702840000000 ] mass: 28.085500 - symbol: Si # 56 coordinates: [ 0.370297160000000, 0.255867740000000, 0.979796110000000 ] mass: 28.085500 - symbol: Si # 57 coordinates: [ 0.255867740000000, 0.979796110000000, 0.370297160000000 ] mass: 28.085500 - symbol: Si # 58 coordinates: [ 0.870297160000000, 0.244132260000000, 0.020203890000000 ] mass: 28.085500 - symbol: Si # 59 coordinates: [ 0.244132260000000, 0.020203890000000, 0.870297160000000 ] mass: 28.085500 - symbol: Si # 60 coordinates: [ 0.129702840000000, 0.744132260000000, 0.479796110000000 ] mass: 28.085500 - symbol: N # 61 coordinates: [ 0.272012050000000, 0.123684240000000, 0.992744670000000 ] mass: 14.006700 - symbol: N # 62 coordinates: [ 0.227987950000000, 0.876315760000000, 0.492744670000000 ] mass: 14.006700 - symbol: N # 63 coordinates: [ 0.772012050000000, 0.376315760000000, 0.007255330000000 ] mass: 14.006700 - symbol: N # 64 coordinates: [ 0.727987950000000, 0.623684240000000, 0.507255330000000 ] mass: 14.006700 - symbol: N # 65 coordinates: [ 0.992744670000000, 0.272012050000000, 0.123684240000000 ] mass: 14.006700 - symbol: N # 66 coordinates: [ 0.123684240000000, 0.992744670000000, 0.272012050000000 ] mass: 14.006700 - symbol: N # 67 coordinates: [ 0.507255330000000, 0.727987950000000, 0.623684240000000 ] mass: 14.006700 - symbol: N # 68 coordinates: [ 0.876315760000000, 0.492744670000000, 0.227987950000000 ] mass: 14.006700 - symbol: N # 69 coordinates: [ 0.492744670000000, 0.227987950000000, 0.876315760000000 ] mass: 14.006700 - symbol: N # 70 coordinates: [ 0.376315760000000, 0.007255330000000, 0.772012050000000 ] mass: 14.006700 - symbol: N # 71 coordinates: [ 0.007255330000000, 0.772012050000000, 0.376315760000000 ] mass: 14.006700 - symbol: N # 72 coordinates: [ 0.623684240000000, 0.507255330000000, 0.727987950000000 ] mass: 14.006700 - symbol: N # 73 coordinates: [ 0.727987950000000, 0.876315760000000, 0.007255330000000 ] mass: 14.006700 - symbol: N # 74 coordinates: [ 0.772012050000000, 0.123684240000000, 0.507255330000000 ] mass: 14.006700 - symbol: N # 75 coordinates: [ 0.227987950000000, 0.623684240000000, 0.992744670000000 ] mass: 14.006700 - symbol: N # 76 coordinates: [ 0.272012050000000, 0.376315760000000, 0.492744670000000 ] mass: 14.006700 - symbol: N # 77 coordinates: [ 0.007255330000000, 0.727987950000000, 0.876315760000000 ] mass: 14.006700 - symbol: N # 78 coordinates: [ 0.876315760000000, 0.007255330000000, 0.727987950000000 ] mass: 14.006700 - symbol: N # 79 coordinates: [ 0.492744670000000, 0.272012050000000, 0.376315760000000 ] mass: 14.006700 - symbol: N # 80 coordinates: [ 0.123684240000000, 0.507255330000000, 0.772012050000000 ] mass: 14.006700 - symbol: N # 81 coordinates: [ 0.507255330000000, 0.772012050000000, 0.123684240000000 ] mass: 14.006700 - symbol: N # 82 coordinates: [ 0.623684240000000, 0.992744670000000, 0.227987950000000 ] mass: 14.006700 - symbol: N # 83 coordinates: [ 0.992744670000000, 0.227987950000000, 0.623684240000000 ] mass: 14.006700 - symbol: N # 84 coordinates: [ 0.376315760000000, 0.492744670000000, 0.272012050000000 ] mass: 14.006700 - symbol: N # 85 coordinates: [ 0.267031130000000, 0.125828330000000, 0.441437770000000 ] mass: 14.006700 - symbol: N # 86 coordinates: [ 0.232968870000000, 0.874171670000000, 0.941437770000000 ] mass: 14.006700 - symbol: N # 87 coordinates: [ 0.767031130000000, 0.374171670000000, 0.558562230000000 ] mass: 14.006700 - symbol: N # 88 coordinates: [ 0.732968870000000, 0.625828330000000, 0.058562230000000 ] mass: 14.006700 - symbol: N # 89 coordinates: [ 0.441437770000000, 0.267031130000000, 0.125828330000000 ] mass: 14.006700 - symbol: N # 90 coordinates: [ 0.125828330000000, 0.441437770000000, 0.267031130000000 ] mass: 14.006700 - symbol: N # 91 coordinates: [ 0.058562230000000, 0.732968870000000, 0.625828330000000 ] mass: 14.006700 - symbol: N # 92 coordinates: [ 0.874171670000000, 0.941437770000000, 0.232968870000000 ] mass: 14.006700 - symbol: N # 93 coordinates: [ 0.941437770000000, 0.232968870000000, 0.874171670000000 ] mass: 14.006700 - symbol: N # 94 coordinates: [ 0.374171670000000, 0.558562230000000, 0.767031130000000 ] mass: 14.006700 - symbol: N # 95 coordinates: [ 0.558562230000000, 0.767031130000000, 0.374171670000000 ] mass: 14.006700 - symbol: N # 96 coordinates: [ 0.625828330000000, 0.058562230000000, 0.732968870000000 ] mass: 14.006700 - symbol: N # 97 coordinates: [ 0.732968870000000, 0.874171670000000, 0.558562230000000 ] mass: 14.006700 - symbol: N # 98 coordinates: [ 0.767031130000000, 0.125828330000000, 0.058562230000000 ] mass: 14.006700 - symbol: N # 99 coordinates: [ 0.232968870000000, 0.625828330000000, 0.441437770000000 ] mass: 14.006700 - symbol: N # 100 coordinates: [ 0.267031130000000, 0.374171670000000, 0.941437770000000 ] mass: 14.006700 - symbol: N # 101 coordinates: [ 0.558562230000000, 0.732968870000000, 0.874171670000000 ] mass: 14.006700 - symbol: N # 102 coordinates: [ 0.874171670000000, 0.558562230000000, 0.732968870000000 ] mass: 14.006700 - symbol: N # 103 coordinates: [ 0.941437770000000, 0.267031130000000, 0.374171670000000 ] mass: 14.006700 - symbol: N # 104 coordinates: [ 0.125828330000000, 0.058562230000000, 0.767031130000000 ] mass: 14.006700 - symbol: N # 105 coordinates: [ 0.058562230000000, 0.767031130000000, 0.125828330000000 ] mass: 14.006700 - symbol: N # 106 coordinates: [ 0.625828330000000, 0.441437770000000, 0.232968870000000 ] mass: 14.006700 - symbol: N # 107 coordinates: [ 0.441437770000000, 0.232968870000000, 0.625828330000000 ] mass: 14.006700 - symbol: N # 108 coordinates: [ 0.374171670000000, 0.941437770000000, 0.267031130000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.093461639940030, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.093461639940030, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.093461639940030 ] # c*unit_cell: lattice: - [ 10.699576860000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.699576860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.699576860000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.217044590000000, 0.217044590000000, 0.217044590000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.282955410000000, 0.782955410000000, 0.717044590000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.717044590000000, 0.282955410000000, 0.782955410000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.782955410000000, 0.717044590000000, 0.282955410000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.782955410000000, 0.782955410000000, 0.782955410000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.717044590000000, 0.217044590000000, 0.282955410000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.282955410000000, 0.717044590000000, 0.217044590000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.217044590000000, 0.282955410000000, 0.717044590000000 ] mass: 87.620000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.230474150000000, 0.971890070000000, 0.108594930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.269525850000000, 0.028109930000000, 0.608594930000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.730474150000000, 0.528109930000000, 0.891405070000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.769525850000000, 0.471890070000000, 0.391405070000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.108594930000000, 0.230474150000000, 0.971890070000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.971890070000000, 0.108594930000000, 0.230474150000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.391405070000000, 0.769525850000000, 0.471890070000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.028109930000000, 0.608594930000000, 0.269525850000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.608594930000000, 0.269525850000000, 0.028109930000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.528109930000000, 0.891405070000000, 0.730474150000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.891405070000000, 0.730474150000000, 0.528109930000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.471890070000000, 0.391405070000000, 0.769525850000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.769525850000000, 0.028109930000000, 0.891405070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.730474150000000, 0.971890070000000, 0.391405070000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.269525850000000, 0.471890070000000, 0.108594930000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.230474150000000, 0.528109930000000, 0.608594930000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.891405070000000, 0.769525850000000, 0.028109930000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.028109930000000, 0.891405070000000, 0.769525850000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.608594930000000, 0.230474150000000, 0.528109930000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.971890070000000, 0.391405070000000, 0.730474150000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.391405070000000, 0.730474150000000, 0.971890070000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.471890070000000, 0.108594930000000, 0.269525850000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.108594930000000, 0.269525850000000, 0.471890070000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.528109930000000, 0.608594930000000, 0.230474150000000 ] mass: 6.941000 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.479796110000000, 0.370297160000000, 0.244132260000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.020203890000000, 0.629702840000000, 0.744132260000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.979796110000000, 0.129702840000000, 0.755867740000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.520203890000000, 0.870297160000000, 0.255867740000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.244132260000000, 0.479796110000000, 0.370297160000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.370297160000000, 0.244132260000000, 0.479796110000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.255867740000000, 0.520203890000000, 0.870297160000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.629702840000000, 0.744132260000000, 0.020203890000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.744132260000000, 0.020203890000000, 0.629702840000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.129702840000000, 0.755867740000000, 0.979796110000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.755867740000000, 0.979796110000000, 0.129702840000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.870297160000000, 0.255867740000000, 0.520203890000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.520203890000000, 0.629702840000000, 0.755867740000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.979796110000000, 0.370297160000000, 0.255867740000000 ] mass: 28.085500 reduced_to: 50 - symbol: Si # 51 coordinates: [ 0.020203890000000, 0.870297160000000, 0.244132260000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.479796110000000, 0.129702840000000, 0.744132260000000 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 53 coordinates: [ 0.755867740000000, 0.520203890000000, 0.629702840000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.629702840000000, 0.755867740000000, 0.520203890000000 ] mass: 28.085500 reduced_to: 54 - symbol: Si # 55 coordinates: [ 0.744132260000000, 0.479796110000000, 0.129702840000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.370297160000000, 0.255867740000000, 0.979796110000000 ] mass: 28.085500 reduced_to: 56 - symbol: Si # 57 coordinates: [ 0.255867740000000, 0.979796110000000, 0.370297160000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.870297160000000, 0.244132260000000, 0.020203890000000 ] mass: 28.085500 reduced_to: 58 - symbol: Si # 59 coordinates: [ 0.244132260000000, 0.020203890000000, 0.870297160000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 60 coordinates: [ 0.129702840000000, 0.744132260000000, 0.479796110000000 ] mass: 28.085500 reduced_to: 60 - 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