# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cbcf14d2-cab9-48f5-8c22-409dc2e4321c/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 Ca5Si2C2O13 / P2_1/c (14) / materials id 6753](https://mdr.nims.go.jp/datasets/fa8dafd9-acf7-4c9f-a35e-d56ae3cea5af)

## 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:  - [     7.517600770000000,     0.000000000000000,     0.014363240000000 ] # a  - [     0.000000000000000,    10.238983080000001,     0.000000000000000 ] # b  - [    -3.937835880000000,     0.000000000000000,    14.520527110000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.341003790000000,  0.190849850000000,  0.531136360000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.183550830000000,  0.803063200000000,  0.477677710000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.816449170000000,  0.303063200000000,  0.022322290000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.816449170000000,  0.196936800000000,  0.522322290000000 ]    mass: 12.010700  - symbol: C  # 5    coordinates: [  0.183550830000000,  0.696936800000000,  0.977677710000000 ]    mass: 12.010700  - symbol: C  # 6    coordinates: [  0.658996210000000,  0.809150150000000,  0.468863640000000 ]    mass: 12.010700  - symbol: C  # 7    coordinates: [  0.341003790000000,  0.309150150000000,  0.031136360000000 ]    mass: 12.010700  - symbol: C  # 8    coordinates: [  0.658996210000000,  0.690849850000000,  0.968863640000000 ]    mass: 12.010700  - symbol: O  # 9    coordinates: [  0.634904590000000,  0.414625410000000,  0.273749600000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.886531670000000,  0.530558880000000,  0.224394630000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.886531670000000,  0.969441120000000,  0.724394630000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.113468330000000,  0.469441120000000,  0.775605370000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.445889610000000,  0.469941600000000,  0.398713970000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.554110390000000,  0.969941600000000,  0.101286030000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.554110390000000,  0.530058400000000,  0.601286030000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.445889610000000,  0.030058400000000,  0.898713970000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.946626150000000,  0.476483020000000,  0.401377020000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.053373850000000,  0.976483020000000,  0.098622980000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.053373850000000,  0.523516980000000,  0.598622980000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.946626150000000,  0.023516980000000,  0.901377020000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.366694040000000,  0.262367630000000,  0.270880500000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.716924450000000,  0.177076870000000,  0.440634120000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.633305960000000,  0.737632370000000,  0.729119500000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.366694040000000,  0.237632370000000,  0.770880500000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.915424050000000,  0.271161020000000,  0.274610490000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.084575950000000,  0.771161020000000,  0.225389510000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.084575950000000,  0.728838980000000,  0.725389510000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.915424050000000,  0.228838980000000,  0.774610490000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.678904090000000,  0.475986130000000,  0.777735790000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.113468330000000,  0.030558880000000,  0.275605370000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.321095910000000,  0.975986130000000,  0.722264210000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.321095910000000,  0.524013870000000,  0.222264210000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.678904090000000,  0.024013870000000,  0.277735790000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.634904590000000,  0.085374590000000,  0.773749600000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.365095410000000,  0.585374590000000,  0.726250400000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.365095410000000,  0.914625410000000,  0.226250400000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.701155380000000,  0.794266500000000,  0.927407970000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.298844620000000,  0.294266500000000,  0.572592030000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.298844620000000,  0.205733500000000,  0.072592030000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.701155380000000,  0.705733500000000,  0.427407970000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.215651780000000,  0.795961350000000,  0.928915390000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.784348220000000,  0.295961350000000,  0.571084610000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.784348220000000,  0.204038650000000,  0.071084610000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.215651780000000,  0.704038650000000,  0.428915390000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.517519810000000,  0.623396040000000,  0.926302770000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.482480190000000,  0.123396040000000,  0.573697230000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.482480190000000,  0.376603960000000,  0.073697230000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.517519810000000,  0.876603960000000,  0.426302770000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.040417320000000,  0.624862880000000,  0.943063530000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.959582680000000,  0.124862880000000,  0.556936470000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.959582680000000,  0.375137120000000,  0.056936470000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.040417320000000,  0.875137120000000,  0.443063530000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.249297900000000,  0.339025150000000,  0.949657290000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.750702100000000,  0.839025150000000,  0.550342710000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.750702100000000,  0.660974850000000,  0.050342710000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.249297900000000,  0.160974850000000,  0.449657290000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.716924450000000,  0.322923130000000,  0.940634120000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.283075550000000,  0.822923130000000,  0.559365880000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.283075550000000,  0.677076870000000,  0.059365880000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.633305960000000,  0.762367630000000,  0.229119500000000 ]    mass: 15.999400  - symbol: Si # 61    coordinates: [  0.428549050000000,  0.413369970000000,  0.295853450000000 ]    mass: 28.085500  - symbol: Si # 62    coordinates: [  0.571450950000000,  0.913369970000000,  0.204146550000000 ]    mass: 28.085500  - symbol: Si # 63    coordinates: [  0.571450950000000,  0.586630030000000,  0.704146550000000 ]    mass: 28.085500  - symbol: Si # 64    coordinates: [  0.428549050000000,  0.086630030000000,  0.795853450000000 ]    mass: 28.085500  - symbol: Si # 65    coordinates: [  0.864583970000000,  0.419124630000000,  0.298174460000000 ]    mass: 28.085500  - symbol: Si # 66    coordinates: [  0.135416030000000,  0.919124630000000,  0.201825540000000 ]    mass: 28.085500  - symbol: Si # 67    coordinates: [  0.135416030000000,  0.580875370000000,  0.701825540000000 ]    mass: 28.085500  - symbol: Si # 68    coordinates: [  0.864583970000000,  0.080875370000000,  0.798174460000000 ]    mass: 28.085500  - symbol: Ca # 69    coordinates: [  0.045599870000000,  0.911792130000000,  0.623645110000000 ]    mass: 40.078000  - symbol: Ca # 70    coordinates: [  0.562484850000000,  0.576862470000000,  0.139658210000000 ]    mass: 40.078000  - symbol: Ca # 71    coordinates: [  0.562484850000000,  0.923137530000000,  0.639658210000000 ]    mass: 40.078000  - symbol: Ca # 72    coordinates: [  0.437515150000000,  0.423137530000000,  0.860341790000000 ]    mass: 40.078000  - symbol: Ca # 73    coordinates: [  0.954400130000000,  0.088207870000000,  0.376354890000000 ]    mass: 40.078000  - symbol: Ca # 74    coordinates: [  0.045599870000000,  0.588207870000000,  0.123645110000000 ]    mass: 40.078000  - symbol: Ca # 75    coordinates: [  0.437515150000000,  0.076862470000000,  0.360341790000000 ]    mass: 40.078000  - symbol: Ca # 76    coordinates: [  0.954400130000000,  0.411792130000000,  0.876354890000000 ]    mass: 40.078000  - symbol: Ca # 77    coordinates: [  0.392038670000000,  0.707039830000000,  0.318264610000000 ]    mass: 40.078000  - symbol: Ca # 78    coordinates: [  0.607961330000000,  0.207039830000000,  0.181735390000000 ]    mass: 40.078000  - symbol: Ca # 79    coordinates: [  0.607961330000000,  0.292960170000000,  0.681735390000000 ]    mass: 40.078000  - symbol: Ca # 80    coordinates: [  0.392038670000000,  0.792960170000000,  0.818264610000000 ]    mass: 40.078000  - symbol: Ca # 81    coordinates: [  0.911345100000000,  0.708252850000000,  0.325030520000000 ]    mass: 40.078000  - symbol: Ca # 82    coordinates: [  0.088654900000000,  0.208252850000000,  0.174969480000000 ]    mass: 40.078000  - symbol: Ca # 83    coordinates: [  0.088654900000000,  0.291747150000000,  0.674969480000000 ]    mass: 40.078000  - symbol: Ca # 84    coordinates: [  0.911345100000000,  0.791747150000000,  0.825030520000000 ]    mass: 40.078000  - symbol: Ca # 85    coordinates: [  0.251714270000000,  0.495131290000000,  0.497144810000000 ]    mass: 40.078000  - symbol: Ca # 86    coordinates: [  0.748285730000000,  0.995131290000000,  0.002855190000000 ]    mass: 40.078000  - symbol: Ca # 87    coordinates: [  0.748285730000000,  0.504868710000000,  0.502855190000000 ]    mass: 40.078000  - symbol: Ca # 88    coordinates: [  0.251714270000000,  0.004868710000000,  0.997144810000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.132952275253478,     0.000000000000000,     0.036055456930364 ] # a*  - [     0.000000000000000,     0.097665949068059,     0.000000000000000 ] # b*  - [    -0.000131512129246,     0.000000000000000,     0.068832358443136 ] # c*unit_cell:  lattice:  - [     7.517600770000000,     0.000000000000000,     0.014363240000000 ] # a  - [     0.000000000000000,    10.238983080000001,     0.000000000000000 ] # b  - [    -3.937835880000000,     0.000000000000000,    14.520527110000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.341003790000000,  0.190849850000000,  0.531136360000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.183550830000000,  0.803063200000000,  0.477677710000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.816449170000000,  0.303063200000000,  0.022322290000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.816449170000000,  0.196936800000000,  0.522322290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.183550830000000,  0.696936800000000,  0.977677710000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.658996210000000,  0.809150150000000,  0.468863640000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.341003790000000,  0.309150150000000,  0.031136360000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.658996210000000,  0.690849850000000,  0.968863640000000 ]    mass: 12.010700    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.634904590000000,  0.414625410000000,  0.273749600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.886531670000000,  0.530558880000000,  0.224394630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.886531670000000,  0.969441120000000,  0.724394630000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.113468330000000,  0.469441120000000,  0.775605370000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.445889610000000,  0.469941600000000,  0.398713970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.554110390000000,  0.969941600000000,  0.101286030000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.554110390000000,  0.530058400000000,  0.601286030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.445889610000000,  0.030058400000000,  0.898713970000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.946626150000000,  0.476483020000000,  0.401377020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.053373850000000,  0.976483020000000,  0.098622980000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.053373850000000,  0.523516980000000,  0.598622980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.946626150000000,  0.023516980000000,  0.901377020000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.366694040000000,  0.262367630000000,  0.270880500000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.716924450000000,  0.177076870000000,  0.440634120000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.633305960000000,  0.737632370000000,  0.729119500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.366694040000000,  0.237632370000000,  0.770880500000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.915424050000000,  0.271161020000000,  0.274610490000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.084575950000000,  0.771161020000000,  0.225389510000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.084575950000000,  0.728838980000000,  0.725389510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.915424050000000,  0.228838980000000,  0.774610490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.678904090000000,  0.475986130000000,  0.777735790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.113468330000000,  0.030558880000000,  0.275605370000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.321095910000000,  0.975986130000000,  0.722264210000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.321095910000000,  0.524013870000000,  0.222264210000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.678904090000000,  0.024013870000000,  0.277735790000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.634904590000000,  0.085374590000000,  0.773749600000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.365095410000000,  0.585374590000000,  0.726250400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.365095410000000,  0.914625410000000,  0.226250400000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.701155380000000,  0.794266500000000,  0.927407970000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.298844620000000,  0.294266500000000,  0.572592030000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.298844620000000,  0.205733500000000,  0.072592030000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.701155380000000,  0.705733500000000,  0.427407970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.215651780000000,  0.795961350000000,  0.928915390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.784348220000000,  0.295961350000000,  0.571084610000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.784348220000000,  0.204038650000000,  0.071084610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.215651780000000,  0.704038650000000,  0.428915390000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.517519810000000,  0.623396040000000,  0.926302770000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.482480190000000,  0.123396040000000,  0.573697230000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.482480190000000,  0.376603960000000,  0.073697230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.517519810000000,  0.876603960000000,  0.426302770000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.040417320000000,  0.624862880000000,  0.943063530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.959582680000000,  0.124862880000000,  0.556936470000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.959582680000000,  0.375137120000000,  0.056936470000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.040417320000000,  0.875137120000000,  0.443063530000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.249297900000000,  0.339025150000000,  0.949657290000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.750702100000000,  0.839025150000000,  0.550342710000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.750702100000000,  0.660974850000000,  0.050342710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.249297900000000,  0.160974850000000,  0.449657290000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.716924450000000,  0.322923130000000,  0.940634120000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.283075550000000,  0.822923130000000,  0.559365880000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.283075550000000,  0.677076870000000,  0.059365880000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.633305960000000,  0.762367630000000,  0.229119500000000 ]    mass: 15.999400    reduced_to: 60  - symbol: Si # 61    coordinates: [  0.428549050000000,  0.413369970000000,  0.295853450000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 62    coordinates: [  0.571450950000000,  0.913369970000000,  0.204146550000000 ]    mass: 28.085500    reduced_to: 62  - symbol: Si # 63    coordinates: [  0.571450950000000,  0.586630030000000,  0.704146550000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 64    coordinates: [  0.428549050000000,  0.086630030000000,  0.795853450000000 ]    mass: 28.085500    reduced_to: 64  - symbol: Si # 65    coordinates: [  0.864583970000000,  0.419124630000000,  0.298174460000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 66    coordinates: [  0.135416030000000,  0.919124630000000,  0.201825540000000 ]    mass: 28.085500    reduced_to: 66  - symbol: Si # 67    coordinates: [  0.135416030000000,  0.580875370000000,  0.701825540000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 68    coordinates: [  0.864583970000000,  0.080875370000000,  0.798174460000000 ]    mass: 28.085500    reduced_to: 68  - symbol: Ca # 69    coordinates: [  0.045599870000000,  0.911792130000000,  0.623645110000000 ]    mass: 40.078000    reduced_to: 69  - symbol: Ca # 70    coordinates: [  0.562484850000000,  0.576862470000000,  0.139658210000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 71    coordinates: [  0.562484850000000,  0.923137530000000,  0.639658210000000 ]    mass: 40.078000    reduced_to: 71  - symbol: Ca # 72    coordinates: [  0.437515150000000,  0.423137530000000,  0.860341790000000 ]    mass: 40.078000    reduced_to: 72  - symbol: Ca # 73    coordinates: [  0.954400130000000,  0.088207870000000,  0.376354890000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.045599870000000,  0.588207870000000,  0.123645110000000 ]    mass: 40.078000    reduced_to: 74  - symbol: Ca # 75    coordinates: [  0.437515150000000,  0.076862470000000,  0.360341790000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 76    coordinates: [  0.954400130000000,  0.411792130000000,  0.876354890000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 77    coordinates: [  0.392038670000000,  0.707039830000000,  0.318264610000000 ]    mass: 40.078000    reduced_to: 77  - symbol: Ca # 78    coordinates: [  0.607961330000000,  0.207039830000000,  0.181735390000000 ]    mass: 40.078000    reduced_to: 78  - symbol: Ca # 79    coordinates: [  0.607961330000000,  0.292960170000000,  0.681735390000000 ]    mass: 40.078000    reduced_to: 79  - symbol: Ca # 80    coordinates: [  0.392038670000000,  0.792960170000000,  0.818264610000000 ]    mass: 40.078000    reduced_to: 80  - symbol: Ca # 81    coordinates: [  0.911345100000000,  0.708252850000000,  0.325030520000000 ]    mass: 40.078000    reduced_to: 81  - symbol: Ca # 82    coordinates: [  0.088654900000000,  0.208252850000000,  0.174969480000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 83    coordinates: [  0.088654900000000,  0.291747150000000,  0.674969480000000 ]    mass: 40.078000    reduced_to: 83  - symbol: Ca # 84    coordinates: [  0.911345100000000,  0.791747150000000,  0.825030520000000 ]    mass: 40.078000    reduced_to: 84  - symbol: Ca # 85    coordinates: [  0.251714270000000,  0.495131290000000,  0.497144810000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 86    coordinates: [  0.748285730000000,  0.995131290000000,  0.002855190000000 ]    mass: 40.078000    reduced_to: 86  - symbol: Ca # 87    coordinates: [  0.748285730000000,  0.504868710000000,  0.502855190000000 ]    mass: 40.078000    reduced_to: 87  - symbol: Ca # 88    coordinates: [  0.251714270000000,  0.004868710000000,  0.997144810000000 ]    mass: 40.078000    reduced_to: 88supercell:  lattice:  - [     7.517600770000000,     0.000000000000000,     0.014363240000000 ] # a  - [     0.000000000000000,    10.238983080000001,     0.000000000000000 ] # b  - [    -3.937835880000000,     0.000000000000000,    14.520527110000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.341003790000000,  0.190849850000000,  0.531136360000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.183550830000000,  0.803063200000000,  0.477677710000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.816449170000000,  0.303063200000000,  0.022322290000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.816449170000000,  0.196936800000000,  0.522322290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.183550830000000,  0.696936800000000,  0.977677710000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.658996210000000,  0.809150150000000,  0.468863640000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.341003790000000,  0.309150150000000,  0.031136360000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.658996210000000,  0.690849850000000,  0.968863640000000 ]    mass: 12.010700    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.634904590000000,  0.414625410000000,  0.273749600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.886531670000000,  0.530558880000000,  0.224394630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.886531670000000,  0.969441120000000,  0.724394630000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.113468330000000,  0.469441120000000,  0.775605370000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.445889610000000,  0.469941600000000,  0.398713970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.554110390000000,  0.969941600000000,  0.101286030000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.554110390000000,  0.530058400000000,  0.601286030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.445889610000000,  0.030058400000000,  0.898713970000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.946626150000000,  0.476483020000000,  0.401377020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.053373850000000,  0.976483020000000,  0.098622980000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.053373850000000,  0.523516980000000,  0.598622980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.946626150000000,  0.023516980000000,  0.901377020000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.366694040000000,  0.262367630000000,  0.270880500000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.716924450000000,  0.177076870000000,  0.440634120000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.633305960000000,  0.737632370000000,  0.729119500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.366694040000000,  0.237632370000000,  0.770880500000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.915424050000000,  0.271161020000000,  0.274610490000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.084575950000000,  0.771161020000000,  0.225389510000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.084575950000000,  0.728838980000000,  0.725389510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.915424050000000,  0.228838980000000,  0.774610490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.678904090000000,  0.475986130000000,  0.777735790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.113468330000000,  0.030558880000000,  0.275605370000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.321095910000000,  0.975986130000000,  0.722264210000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.321095910000000,  0.524013870000000,  0.222264210000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.678904090000000,  0.024013870000000,  0.277735790000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.634904590000000,  0.085374590000000,  0.773749600000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.365095410000000,  0.585374590000000,  0.726250400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.365095410000000,  0.914625410000000,  0.226250400000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.701155380000000,  0.794266500000000,  0.927407970000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.298844620000000,  0.294266500000000,  0.572592030000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.298844620000000,  0.205733500000000,  0.072592030000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.701155380000000,  0.705733500000000,  0.427407970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.215651780000000,  0.795961350000000,  0.928915390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.784348220000000,  0.295961350000000,  0.571084610000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.784348220000000,  0.204038650000000,  0.071084610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.215651780000000,  0.704038650000000,  0.428915390000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.517519810000000,  0.623396040000000,  0.926302770000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.482480190000000,  0.123396040000000,  0.573697230000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.482480190000000,  0.376603960000000,  0.073697230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.517519810000000,  0.876603960000000,  0.426302770000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.040417320000000,  0.624862880000000,  0.943063530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.959582680000000,  0.124862880000000,  0.556936470000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.959582680000000,  0.375137120000000,  0.056936470000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.040417320000000,  0.875137120000000,  0.443063530000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.249297900000000,  0.339025150000000,  0.949657290000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.750702100000000,  0.839025150000000,  0.550342710000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.750702100000000,  0.660974850000000,  0.050342710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.249297900000000,  0.160974850000000,  0.449657290000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.716924450000000,  0.322923130000000,  0.940634120000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.283075550000000,  0.822923130000000,  0.559365880000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.283075550000000,  0.677076870000000,  0.059365880000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.633305960000000,  0.762367630000000,  0.229119500000000 ]    mass: 15.999400    reduced_to: 60  - symbol: Si # 61    coordinates: [  0.428549050000000,  0.413369970000000,  0.295853450000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 62    coordinates: [  0.571450950000000,  0.913369970000000,  0.204146550000000 ]    mass: 28.085500    reduced_to: 62  - symbol: Si # 63    coordinates: [  0.571450950000000,  0.586630030000000,  0.704146550000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 64    coordinates: [  0.428549050000000,  0.086630030000000,  0.795853450000000 ]    mass: 28.085500    reduced_to: 64  - symbol: Si # 65    coordinates: [  0.864583970000000,  0.419124630000000,  0.298174460000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 66    coordinates: [  0.135416030000000,  0.919124630000000,  0.201825540000000 ]    mass: 28.085500    reduced_to: 66  - symbol: Si # 67    coordinates: [  0.135416030000000,  0.580875370000000,  0.701825540000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 68    coordinates: [  0.864583970000000,  0.080875370000000,  0.798174460000000 ]    mass: 28.085500    reduced_to: 68  - symbol: Ca # 69    coordinates: [  0.045599870000000,  0.911792130000000,  0.623645110000000 ]    mass: 40.078000    reduced_to: 69  - symbol: Ca # 70    coordinates: [  0.562484850000000,  0.576862470000000,  0.139658210000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 71    coordinates: [  0.562484850000000,  0.923137530000000,  0.639658210000000 ]    mass: 40.078000    reduced_to: 71  - symbol: Ca # 72    coordinates: [  0.437515150000000,  0.423137530000000,  0.860341790000000 ]    mass: 40.078000    reduced_to: 72  - symbol: Ca # 73    coordinates: [  0.954400130000000,  0.088207870000000,  0.376354890000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.045599870000000,  0.588207870000000,  0.123645110000000 ]    mass: 40.078000    reduced_to: 74  - symbol: Ca # 75    coordinates: [  0.437515150000000,  0.076862470000000,  0.360341790000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 76    coordinates: [  0.954400130000000,  0.411792130000000,  0.876354890000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 77    coordinates: [  0.392038670000000,  0.707039830000000,  0.318264610000000 ]    mass: 40.078000    reduced_to: 77  - symbol: Ca # 78    coordinates: [  0.607961330000000,  0.207039830000000,  0.181735390000000 ]    mass: 40.078000    reduced_to: 78  - symbol: Ca # 79    coordinates: [  0.607961330000000,  0.292960170000000,  0.681735390000000 ]    mass: 40.078000    reduced_to: 79  - symbol: Ca # 80    coordinates: [  0.392038670000000,  0.792960170000000,  0.818264610000000 ]    mass: 40.078000    reduced_to: 80  - symbol: Ca # 81    coordinates: [  0.911345100000000,  0.708252850000000,  0.325030520000000 ]    mass: 40.078000    reduced_to: 81  - symbol: Ca # 82    coordinates: [  0.088654900000000,  0.208252850000000,  0.174969480000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 83    coordinates: [  0.088654900000000,  0.291747150000000,  0.674969480000000 ]    mass: 40.078000    reduced_to: 83  - symbol: Ca # 84    coordinates: [  0.911345100000000,  0.791747150000000,  0.825030520000000 ]    mass: 40.078000    reduced_to: 84  - symbol: Ca # 85    coordinates: [  0.251714270000000,  0.495131290000000,  0.497144810000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 86    coordinates: [  0.748285730000000,  0.995131290000000,  0.002855190000000 ]    mass: 40.078000    reduced_to: 86  - symbol: Ca # 87    coordinates: [  0.748285730000000,  0.504868710000000,  0.502855190000000 ]    mass: 40.078000    reduced_to: 87  - symbol: Ca # 88    coordinates: [  0.251714270000000,  0.004868710000000,  0.997144810000000 ]    mass: 40.078000    reduced_to: 88displacements:- atom:    1  displacement:    [   0.0099999817478036,  0.0000000000000000,  0.0000191061140693 ]  forces:  - [  -0.4571036300000000,  0.1692585600000000, -0.1631794200000000 ]  - [  -0.0025726500000000, -0.0007537400000000, -0.0063371000000000 ]  - [   0.0008429200000000, -0.0000463600000000,  0.0014176700000000 ]  - [   0.0137417700000000, -0.0067607200000000,  0.0026644900000000 ]  - [  -0.0002595100000000, -0.0008420300000000,  0.0012017100000000 ]  - [   0.0012111700000000, -0.0037267800000000, -0.0027996500000000 ]  - [  -0.0000760100000000, -0.0005659000000000,  0.0006005500000000 ]  - [   0.0004955900000000, -0.0003840700000000,  0.0018103700000000 ]  - [  -0.0000342700000000, -0.0000141800000000, -0.0007636400000000 ]  - [  -0.0002997100000000,  0.0001645600000000, -0.0009590000000000 ]  - [  -0.0026898200000000,  0.0008424800000000, -0.0014582800000000 ]  - 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