# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/801c1a7b-d18e-41e7-9c97-05b337987e84/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 Ca5Si2SO12 / Pnma (62) / materials id 6607](https://mdr.nims.go.jp/datasets/94fa3b7b-d981-4dc6-a8fc-edd815da088d)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.812354400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.314611940000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.130093540000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.466158450000000,  0.389486980000000,  0.043654250000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.966158450000000,  0.110513020000000,  0.456345750000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.033841550000000,  0.610513020000000,  0.543654250000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.533841550000000,  0.889486980000000,  0.956345750000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.533841550000000,  0.610513020000000,  0.956345750000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.033841550000000,  0.889486980000000,  0.543654250000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.966158450000000,  0.389486980000000,  0.456345750000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.466158450000000,  0.110513020000000,  0.043654250000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.713752350000000,  0.345201830000000,  0.232116780000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.213752350000000,  0.154798170000000,  0.267883220000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.786247650000000,  0.654798170000000,  0.732116780000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.286247650000000,  0.845201830000000,  0.767883220000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.286247650000000,  0.654798170000000,  0.767883220000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.786247650000000,  0.845201830000000,  0.732116780000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.213752350000000,  0.345201830000000,  0.267883220000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.713752350000000,  0.154798170000000,  0.232116780000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.819324280000000,  0.449880180000000,  0.022013460000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.319324280000000,  0.050119820000000,  0.477986540000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.680675720000000,  0.550119820000000,  0.522013460000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.065192500000000,  0.330165220000000,  0.852323690000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.180675720000000,  0.949880180000000,  0.977986540000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.680675720000000,  0.949880180000000,  0.522013460000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.319324280000000,  0.449880180000000,  0.477986540000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.819324280000000,  0.050119820000000,  0.022013460000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.610325260000000,  0.509297430000000,  0.231680030000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.110325260000000,  0.990702570000000,  0.268319970000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.889674740000000,  0.490702570000000,  0.731680030000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.389674740000000,  0.009297430000000,  0.768319970000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.389674740000000,  0.490702570000000,  0.768319970000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.889674740000000,  0.009297430000000,  0.731680030000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.110325260000000,  0.509297430000000,  0.268319970000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.610325260000000,  0.990702570000000,  0.231680030000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.766062320000000,  0.250000000000000,  0.895949420000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.266062320000000,  0.250000000000000,  0.604050580000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.733937680000000,  0.750000000000000,  0.395949420000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.233937680000000,  0.750000000000000,  0.104050580000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.042177750000000,  0.250000000000000,  0.054428700000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.542177750000000,  0.250000000000000,  0.445571300000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.457822250000000,  0.750000000000000,  0.554428700000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.957822250000000,  0.750000000000000,  0.945571300000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.065192500000000,  0.169834780000000,  0.852323690000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.565192500000000,  0.330165220000000,  0.647676310000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.434807500000000,  0.830165220000000,  0.352323690000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.934807500000000,  0.669834780000000,  0.147676310000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.934807500000000,  0.830165220000000,  0.147676310000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.434807500000000,  0.669834780000000,  0.352323690000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.565192500000000,  0.169834780000000,  0.647676310000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.180675720000000,  0.550119820000000,  0.977986540000000 ]    mass: 15.999400  - symbol: Si # 49    coordinates: [  0.652592820000000,  0.074572660000000,  0.133052630000000 ]    mass: 28.085500  - symbol: Si # 50    coordinates: [  0.152592820000000,  0.425427340000000,  0.366947370000000 ]    mass: 28.085500  - symbol: Si # 51    coordinates: [  0.847407180000000,  0.925427340000000,  0.633052630000000 ]    mass: 28.085500  - symbol: Si # 52    coordinates: [  0.347407180000000,  0.574572660000000,  0.866947370000000 ]    mass: 28.085500  - symbol: Si # 53    coordinates: [  0.652592820000000,  0.425427340000000,  0.133052630000000 ]    mass: 28.085500  - symbol: Si # 54    coordinates: [  0.152592820000000,  0.074572660000000,  0.366947370000000 ]    mass: 28.085500  - symbol: Si # 55    coordinates: [  0.847407180000000,  0.574572660000000,  0.633052630000000 ]    mass: 28.085500  - symbol: Si # 56    coordinates: [  0.347407180000000,  0.925427340000000,  0.866947370000000 ]    mass: 28.085500  - symbol: S  # 57    coordinates: [  0.982242620000000,  0.250000000000000,  0.913025500000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.482242620000000,  0.250000000000000,  0.586974500000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.517757380000000,  0.750000000000000,  0.413025500000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.017757380000000,  0.750000000000000,  0.086974500000000 ]    mass: 32.065000  - symbol: Ca # 61    coordinates: [  0.636169490000000,  0.413313320000000,  0.432286650000000 ]    mass: 40.078000  - symbol: Ca # 62    coordinates: [  0.136169490000000,  0.086686680000000,  0.067713350000000 ]    mass: 40.078000  - symbol: Ca # 63    coordinates: [  0.863830510000000,  0.586686680000000,  0.932286650000000 ]    mass: 40.078000  - symbol: Ca # 64    coordinates: [  0.363830510000000,  0.913313320000000,  0.567713350000000 ]    mass: 40.078000  - symbol: Ca # 65    coordinates: [  0.363830510000000,  0.586686680000000,  0.567713350000000 ]    mass: 40.078000  - symbol: Ca # 66    coordinates: [  0.863830510000000,  0.913313320000000,  0.932286650000000 ]    mass: 40.078000  - symbol: Ca # 67    coordinates: [  0.136169490000000,  0.413313320000000,  0.067713350000000 ]    mass: 40.078000  - symbol: Ca # 68    coordinates: [  0.636169490000000,  0.086686680000000,  0.432286650000000 ]    mass: 40.078000  - symbol: Ca # 69    coordinates: [  0.856433720000000,  0.596630740000000,  0.340787430000000 ]    mass: 40.078000  - symbol: Ca # 70    coordinates: [  0.356433720000000,  0.903369260000000,  0.159212570000000 ]    mass: 40.078000  - symbol: Ca # 71    coordinates: [  0.643566280000000,  0.403369260000000,  0.840787430000000 ]    mass: 40.078000  - symbol: Ca # 72    coordinates: [  0.143566280000000,  0.096630740000000,  0.659212570000000 ]    mass: 40.078000  - symbol: Ca # 73    coordinates: [  0.143566280000000,  0.403369260000000,  0.659212570000000 ]    mass: 40.078000  - symbol: Ca # 74    coordinates: [  0.643566280000000,  0.096630740000000,  0.840787430000000 ]    mass: 40.078000  - symbol: Ca # 75    coordinates: [  0.356433720000000,  0.596630740000000,  0.159212570000000 ]    mass: 40.078000  - symbol: Ca # 76    coordinates: [  0.856433720000000,  0.903369260000000,  0.340787430000000 ]    mass: 40.078000  - symbol: Ca # 77    coordinates: [  0.048730960000000,  0.750000000000000,  0.690013780000000 ]    mass: 40.078000  - symbol: Ca # 78    coordinates: [  0.548730960000000,  0.750000000000000,  0.809986220000000 ]    mass: 40.078000  - symbol: Ca # 79    coordinates: [  0.451269040000000,  0.250000000000000,  0.190013780000000 ]    mass: 40.078000  - symbol: Ca # 80    coordinates: [  0.951269040000000,  0.250000000000000,  0.309986220000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.146792128137080,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.065297116500100,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.098715771582105 ] # c*unit_cell:  lattice:  - [     6.812354400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.314611940000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.130093540000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.466158450000000,  0.389486980000000,  0.043654250000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.966158450000000,  0.110513020000000,  0.456345750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.033841550000000,  0.610513020000000,  0.543654250000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.533841550000000,  0.889486980000000,  0.956345750000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.533841550000000,  0.610513020000000,  0.956345750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.033841550000000,  0.889486980000000,  0.543654250000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.966158450000000,  0.389486980000000,  0.456345750000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.466158450000000,  0.110513020000000,  0.043654250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.713752350000000,  0.345201830000000,  0.232116780000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.213752350000000,  0.154798170000000,  0.267883220000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.786247650000000,  0.654798170000000,  0.732116780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.286247650000000,  0.845201830000000,  0.767883220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.286247650000000,  0.654798170000000,  0.767883220000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.786247650000000,  0.845201830000000,  0.732116780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.213752350000000,  0.345201830000000,  0.267883220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.713752350000000,  0.154798170000000,  0.232116780000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.819324280000000,  0.449880180000000,  0.022013460000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.319324280000000,  0.050119820000000,  0.477986540000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.680675720000000,  0.550119820000000,  0.522013460000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.065192500000000,  0.330165220000000,  0.852323690000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.180675720000000,  0.949880180000000,  0.977986540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.680675720000000,  0.949880180000000,  0.522013460000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.319324280000000,  0.449880180000000,  0.477986540000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.819324280000000,  0.050119820000000,  0.022013460000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.610325260000000,  0.509297430000000,  0.231680030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.110325260000000,  0.990702570000000,  0.268319970000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.889674740000000,  0.490702570000000,  0.731680030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.389674740000000,  0.009297430000000,  0.768319970000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.389674740000000,  0.490702570000000,  0.768319970000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.889674740000000,  0.009297430000000,  0.731680030000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.110325260000000,  0.509297430000000,  0.268319970000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.610325260000000,  0.990702570000000,  0.231680030000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.766062320000000,  0.250000000000000,  0.895949420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.266062320000000,  0.250000000000000,  0.604050580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.733937680000000,  0.750000000000000,  0.395949420000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.233937680000000,  0.750000000000000,  0.104050580000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.042177750000000,  0.250000000000000,  0.054428700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.542177750000000,  0.250000000000000,  0.445571300000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.457822250000000,  0.750000000000000,  0.554428700000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.957822250000000,  0.750000000000000,  0.945571300000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.065192500000000,  0.169834780000000,  0.852323690000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.565192500000000,  0.330165220000000,  0.647676310000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.434807500000000,  0.830165220000000,  0.352323690000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.934807500000000,  0.669834780000000,  0.147676310000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.934807500000000,  0.830165220000000,  0.147676310000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.434807500000000,  0.669834780000000,  0.352323690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.565192500000000,  0.169834780000000,  0.647676310000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.180675720000000,  0.550119820000000,  0.977986540000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Si # 49    coordinates: [  0.652592820000000,  0.074572660000000,  0.133052630000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 50    coordinates: [  0.152592820000000,  0.425427340000000,  0.366947370000000 ]    mass: 28.085500    reduced_to: 50  - symbol: Si # 51    coordinates: [  0.847407180000000,  0.925427340000000,  0.633052630000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 52    coordinates: [  0.347407180000000,  0.574572660000000,  0.866947370000000 ]    mass: 28.085500    reduced_to: 52  - symbol: Si # 53    coordinates: [  0.652592820000000,  0.425427340000000,  0.133052630000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 54    coordinates: [  0.152592820000000,  0.074572660000000,  0.366947370000000 ]    mass: 28.085500    reduced_to: 54  - symbol: Si # 55    coordinates: [  0.847407180000000,  0.574572660000000,  0.633052630000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 56    coordinates: [  0.347407180000000,  0.925427340000000,  0.866947370000000 ]    mass: 28.085500    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.982242620000000,  0.250000000000000,  0.913025500000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.482242620000000,  0.250000000000000,  0.586974500000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.517757380000000,  0.750000000000000,  0.413025500000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.017757380000000,  0.750000000000000,  0.086974500000000 ]    mass: 32.065000    reduced_to: 60  - symbol: Ca # 61    coordinates: [  0.636169490000000,  0.413313320000000,  0.432286650000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 62    coordinates: [  0.136169490000000,  0.086686680000000,  0.067713350000000 ]    mass: 40.078000    reduced_to: 62  - symbol: Ca # 63    coordinates: [  0.863830510000000,  0.586686680000000,  0.932286650000000 ]    mass: 40.078000    reduced_to: 63  - symbol: Ca # 64    coordinates: [  0.363830510000000,  0.913313320000000,  0.567713350000000 ]    mass: 40.078000    reduced_to: 64  - symbol: Ca # 65    coordinates: [  0.363830510000000,  0.586686680000000,  0.567713350000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 66    coordinates: [  0.863830510000000,  0.913313320000000,  0.932286650000000 ]    mass: 40.078000    reduced_to: 66  - symbol: Ca # 67    coordinates: [  0.136169490000000,  0.413313320000000,  0.067713350000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 68    coordinates: [  0.636169490000000,  0.086686680000000,  0.432286650000000 ]    mass: 40.078000    reduced_to: 68  - symbol: Ca # 69    coordinates: [  0.856433720000000,  0.596630740000000,  0.340787430000000 ]    mass: 40.078000    reduced_to: 69  - symbol: Ca # 70    coordinates: [  0.356433720000000,  0.903369260000000,  0.159212570000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 71    coordinates: [  0.643566280000000,  0.403369260000000,  0.840787430000000 ]    mass: 40.078000    reduced_to: 71  - symbol: Ca # 72    coordinates: [  0.143566280000000,  0.096630740000000,  0.659212570000000 ]    mass: 40.078000    reduced_to: 72  - symbol: Ca # 73    coordinates: [  0.143566280000000,  0.403369260000000,  0.659212570000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.643566280000000,  0.096630740000000,  0.840787430000000 ]    mass: 40.078000    reduced_to: 74  - symbol: Ca # 75    coordinates: [  0.356433720000000,  0.596630740000000,  0.159212570000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 76    coordinates: [  0.856433720000000,  0.903369260000000,  0.340787430000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 77    coordinates: [  0.048730960000000,  0.750000000000000,  0.690013780000000 ]    mass: 40.078000    reduced_to: 77  - symbol: Ca # 78    coordinates: [  0.548730960000000,  0.750000000000000,  0.809986220000000 ]    mass: 40.078000    reduced_to: 78  - symbol: Ca # 79    coordinates: [  0.451269040000000,  0.250000000000000,  0.190013780000000 ]    mass: 40.078000    reduced_to: 79  - symbol: Ca # 80    coordinates: [  0.951269040000000,  0.250000000000000,  0.309986220000000 ]    mass: 40.078000    reduced_to: 80supercell:  lattice:  - [     6.812354400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.314611940000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.130093540000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.466158450000000,  0.389486980000000,  0.043654250000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.966158450000000,  0.110513020000000,  0.456345750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.033841550000000,  0.610513020000000,  0.543654250000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.533841550000000,  0.889486980000000,  0.956345750000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.533841550000000,  0.610513020000000,  0.956345750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.033841550000000,  0.889486980000000,  0.543654250000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.966158450000000,  0.389486980000000,  0.456345750000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.466158450000000,  0.110513020000000,  0.043654250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.713752350000000,  0.345201830000000,  0.232116780000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.213752350000000,  0.154798170000000,  0.267883220000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.786247650000000,  0.654798170000000,  0.732116780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.286247650000000,  0.845201830000000,  0.767883220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.286247650000000,  0.654798170000000,  0.767883220000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.786247650000000,  0.845201830000000,  0.732116780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.213752350000000,  0.345201830000000,  0.267883220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.713752350000000,  0.154798170000000,  0.232116780000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.819324280000000,  0.449880180000000,  0.022013460000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.319324280000000,  0.050119820000000,  0.477986540000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.680675720000000,  0.550119820000000,  0.522013460000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.065192500000000,  0.330165220000000,  0.852323690000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.180675720000000,  0.949880180000000,  0.977986540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.680675720000000,  0.949880180000000,  0.522013460000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.319324280000000,  0.449880180000000,  0.477986540000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.819324280000000,  0.050119820000000,  0.022013460000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.610325260000000,  0.509297430000000,  0.231680030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.110325260000000,  0.990702570000000,  0.268319970000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.889674740000000,  0.490702570000000,  0.731680030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.389674740000000,  0.009297430000000,  0.768319970000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.389674740000000,  0.490702570000000,  0.768319970000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.889674740000000,  0.009297430000000,  0.731680030000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.110325260000000,  0.509297430000000,  0.268319970000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.610325260000000,  0.990702570000000,  0.231680030000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.766062320000000,  0.250000000000000,  0.895949420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.266062320000000,  0.250000000000000,  0.604050580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.733937680000000,  0.750000000000000,  0.395949420000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.233937680000000,  0.750000000000000,  0.104050580000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.042177750000000,  0.250000000000000,  0.054428700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.542177750000000,  0.250000000000000,  0.445571300000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.457822250000000,  0.750000000000000,  0.554428700000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.957822250000000,  0.750000000000000,  0.945571300000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.065192500000000,  0.169834780000000,  0.852323690000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.565192500000000,  0.330165220000000,  0.647676310000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.434807500000000,  0.830165220000000,  0.352323690000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.934807500000000,  0.669834780000000,  0.147676310000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.934807500000000,  0.830165220000000,  0.147676310000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.434807500000000,  0.669834780000000,  0.352323690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.565192500000000,  0.169834780000000,  0.647676310000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.180675720000000,  0.550119820000000,  0.977986540000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Si # 49    coordinates: [  0.652592820000000,  0.074572660000000,  0.133052630000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 50    coordinates: [  0.152592820000000,  0.425427340000000,  0.366947370000000 ]    mass: 28.085500    reduced_to: 50  - symbol: Si # 51    coordinates: [  0.847407180000000,  0.925427340000000,  0.633052630000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 52    coordinates: [  0.347407180000000,  0.574572660000000,  0.866947370000000 ]    mass: 28.085500    reduced_to: 52  - symbol: Si # 53    coordinates: [  0.652592820000000,  0.425427340000000,  0.133052630000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 54    coordinates: [  0.152592820000000,  0.074572660000000,  0.366947370000000 ]    mass: 28.085500    reduced_to: 54  - symbol: Si # 55    coordinates: [  0.847407180000000,  0.574572660000000,  0.633052630000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 56    coordinates: [  0.347407180000000,  0.925427340000000,  0.866947370000000 ]    mass: 28.085500    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.982242620000000,  0.250000000000000,  0.913025500000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.482242620000000,  0.250000000000000,  0.586974500000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.517757380000000,  0.750000000000000,  0.413025500000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.017757380000000,  0.750000000000000,  0.086974500000000 ]    mass: 32.065000    reduced_to: 60  - symbol: Ca # 61    coordinates: [  0.636169490000000,  0.413313320000000,  0.432286650000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 62    coordinates: [  0.136169490000000,  0.086686680000000,  0.067713350000000 ]    mass: 40.078000    reduced_to: 62  - symbol: Ca # 63    coordinates: [  0.863830510000000,  0.586686680000000,  0.932286650000000 ]    mass: 40.078000    reduced_to: 63  - symbol: Ca # 64    coordinates: [  0.363830510000000,  0.913313320000000,  0.567713350000000 ]    mass: 40.078000    reduced_to: 64  - symbol: Ca # 65    coordinates: [  0.363830510000000,  0.586686680000000,  0.567713350000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 66    coordinates: [  0.863830510000000,  0.913313320000000,  0.932286650000000 ]    mass: 40.078000    reduced_to: 66  - symbol: Ca # 67    coordinates: [  0.136169490000000,  0.413313320000000,  0.067713350000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 68    coordinates: [  0.636169490000000,  0.086686680000000,  0.432286650000000 ]    mass: 40.078000    reduced_to: 68  - symbol: Ca # 69    coordinates: [  0.856433720000000,  0.596630740000000,  0.340787430000000 ]    mass: 40.078000    reduced_to: 69  - symbol: Ca # 70    coordinates: [  0.356433720000000,  0.903369260000000,  0.159212570000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 71    coordinates: [  0.643566280000000,  0.403369260000000,  0.840787430000000 ]    mass: 40.078000    reduced_to: 71  - symbol: Ca # 72    coordinates: [  0.143566280000000,  0.096630740000000,  0.659212570000000 ]    mass: 40.078000    reduced_to: 72  - symbol: Ca # 73    coordinates: [  0.143566280000000,  0.403369260000000,  0.659212570000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.643566280000000,  0.096630740000000,  0.840787430000000 ]    mass: 40.078000    reduced_to: 74  - symbol: Ca # 75    coordinates: [  0.356433720000000,  0.596630740000000,  0.159212570000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 76    coordinates: [  0.856433720000000,  0.903369260000000,  0.340787430000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 77    coordinates: [  0.048730960000000,  0.750000000000000,  0.690013780000000 ]    mass: 40.078000    reduced_to: 77  - symbol: Ca # 78    coordinates: [  0.548730960000000,  0.750000000000000,  0.809986220000000 ]    mass: 40.078000    reduced_to: 78  - symbol: Ca # 79    coordinates: [  0.451269040000000,  0.250000000000000,  0.190013780000000 ]    mass: 40.078000    reduced_to: 79  - symbol: Ca # 80    coordinates: [  0.951269040000000,  0.250000000000000,  0.309986220000000 ]    mass: 40.078000    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2395697400000000, -0.0579320300000000, -0.0885561000000000 ]  - [   0.0005573700000000, -0.0003492800000000, -0.0002881000000000 ]  - [   0.0001176100000000, -0.0000336500000000,  0.0000254700000000 ]  - [  -0.0004283100000000,  0.0003681500000000, -0.0002426200000000 ]  - [  -0.0023104800000000, -0.0000043900000000, -0.0007133100000000 ]  - [  -0.0003894000000000,  0.0003261800000000,  0.0002662600000000 ]  - [   0.0033045800000000,  0.0001919500000000, -0.0006821700000000 ]  - [  -0.0000828500000000,  0.0003196700000000,  0.0000434500000000 ]  - [   0.0108638400000000, -0.0056294000000000,  0.0218976800000000 ]  - 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