# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64d440ee-c271-4fed-8469-7b07530f78c9/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 MgSiO3 / Pbca (61) / materials id 5834](https://mdr.nims.go.jp/datasets/8b48b58c-88fc-4aed-905d-a9f8328527da)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.186756030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.287406239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.828802120000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.891381400000000,  0.052975970000000,  0.807356440000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.391381400000000,  0.447024030000000,  0.192643560000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.608618600000000,  0.947024030000000,  0.307356440000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.108618600000000,  0.552975970000000,  0.692643560000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.108618600000000,  0.947024030000000,  0.192643560000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.608618600000000,  0.552975970000000,  0.807356440000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.391381400000000,  0.052975970000000,  0.692643560000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.891381400000000,  0.447024030000000,  0.307356440000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.813216000000000,  0.067493760000000,  0.516944110000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.313216000000000,  0.432506240000000,  0.483055890000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.686784000000000,  0.932506240000000,  0.016944110000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.186784000000000,  0.567493760000000,  0.983055890000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.186784000000000,  0.932506240000000,  0.483055890000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.686784000000000,  0.567493760000000,  0.516944110000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.313216000000000,  0.067493760000000,  0.983055890000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.813216000000000,  0.432506240000000,  0.016944110000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.696959970000000,  0.937550450000000,  0.660118250000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.196959970000000,  0.562449550000000,  0.339881750000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.803040030000000,  0.062449550000000,  0.160118250000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.461182800000000,  0.188960450000000,  0.496175220000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.303040030000000,  0.437550450000000,  0.839881750000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.803040030000000,  0.437550450000000,  0.660118250000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.196959970000000,  0.937550450000000,  0.839881750000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.696959970000000,  0.562449550000000,  0.160118250000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.669940440000000,  0.196723550000000,  0.779144190000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.169940440000000,  0.303276450000000,  0.220855810000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.830059560000000,  0.803276450000000,  0.279144190000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.330059560000000,  0.696723550000000,  0.720855810000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.330059560000000,  0.803276450000000,  0.220855810000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.830059560000000,  0.696723550000000,  0.779144190000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.169940440000000,  0.196723550000000,  0.720855810000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.669940440000000,  0.303276450000000,  0.279144190000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.470953520000000,  0.182749620000000,  0.159472910000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.970953520000000,  0.317250380000000,  0.840527090000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.029046480000000,  0.817250380000000,  0.659472910000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.529046480000000,  0.682749620000000,  0.340527090000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.529046480000000,  0.817250380000000,  0.840527090000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.029046480000000,  0.682749620000000,  0.159472910000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.970953520000000,  0.182749620000000,  0.340527090000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.470953520000000,  0.317250380000000,  0.659472910000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.461182800000000,  0.311039550000000,  0.996175220000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.961182800000000,  0.188960450000000,  0.003824780000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.038817200000000,  0.688960450000000,  0.496175220000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.538817200000000,  0.811039550000000,  0.503824780000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.538817200000000,  0.688960450000000,  0.003824780000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.038817200000000,  0.811039550000000,  0.996175220000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.961182800000000,  0.311039550000000,  0.503824780000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.303040030000000,  0.062449550000000,  0.339881750000000 ]    mass: 15.999400  - symbol: Mg # 49    coordinates: [  0.638247300000000,  0.376031570000000,  0.845076540000000 ]    mass: 24.305000  - symbol: Mg # 50    coordinates: [  0.138247300000000,  0.123968430000000,  0.154923460000000 ]    mass: 24.305000  - symbol: Mg # 51    coordinates: [  0.861752700000000,  0.623968430000000,  0.345076540000000 ]    mass: 24.305000  - symbol: Mg # 52    coordinates: [  0.361752700000000,  0.876031570000000,  0.654923460000000 ]    mass: 24.305000  - symbol: Mg # 53    coordinates: [  0.361752700000000,  0.623968430000000,  0.154923460000000 ]    mass: 24.305000  - symbol: Mg # 54    coordinates: [  0.861752700000000,  0.876031570000000,  0.845076540000000 ]    mass: 24.305000  - symbol: Mg # 55    coordinates: [  0.138247300000000,  0.376031570000000,  0.654923460000000 ]    mass: 24.305000  - symbol: Mg # 56    coordinates: [  0.638247300000000,  0.123968430000000,  0.345076540000000 ]    mass: 24.305000  - symbol: Mg # 57    coordinates: [  0.145637160000000,  0.377025900000000,  0.014284800000000 ]    mass: 24.305000  - symbol: Mg # 58    coordinates: [  0.645637160000000,  0.122974100000000,  0.985715200000000 ]    mass: 24.305000  - symbol: Mg # 59    coordinates: [  0.354362840000000,  0.622974100000000,  0.514284800000000 ]    mass: 24.305000  - symbol: Mg # 60    coordinates: [  0.854362840000000,  0.877025900000000,  0.485715200000000 ]    mass: 24.305000  - symbol: Mg # 61    coordinates: [  0.854362840000000,  0.622974100000000,  0.985715200000000 ]    mass: 24.305000  - symbol: Mg # 62    coordinates: [  0.354362840000000,  0.877025900000000,  0.014284800000000 ]    mass: 24.305000  - symbol: Mg # 63    coordinates: [  0.645637160000000,  0.377025900000000,  0.485715200000000 ]    mass: 24.305000  - symbol: Mg # 64    coordinates: [  0.145637160000000,  0.122974100000000,  0.514284800000000 ]    mass: 24.305000  - symbol: Si # 65    coordinates: [  0.453482450000000,  0.271350980000000,  0.157669810000000 ]    mass: 28.085500  - symbol: Si # 66    coordinates: [  0.953482450000000,  0.228649020000000,  0.842330190000000 ]    mass: 28.085500  - symbol: Si # 67    coordinates: [  0.046517550000000,  0.728649020000000,  0.657669810000000 ]    mass: 28.085500  - symbol: Si # 68    coordinates: [  0.546517550000000,  0.771350980000000,  0.342330190000000 ]    mass: 28.085500  - symbol: Si # 69    coordinates: [  0.546517550000000,  0.728649020000000,  0.842330190000000 ]    mass: 28.085500  - symbol: Si # 70    coordinates: [  0.046517550000000,  0.771350980000000,  0.157669810000000 ]    mass: 28.085500  - symbol: Si # 71    coordinates: [  0.953482450000000,  0.271350980000000,  0.342330190000000 ]    mass: 28.085500  - symbol: Si # 72    coordinates: [  0.453482450000000,  0.228649020000000,  0.657669810000000 ]    mass: 28.085500  - symbol: Si # 73    coordinates: [  0.699134190000000,  0.473323370000000,  0.162504020000000 ]    mass: 28.085500  - symbol: Si # 74    coordinates: [  0.199134190000000,  0.026676630000000,  0.837495980000000 ]    mass: 28.085500  - symbol: Si # 75    coordinates: [  0.800865810000000,  0.526676630000000,  0.662504020000000 ]    mass: 28.085500  - symbol: Si # 76    coordinates: [  0.300865810000000,  0.973323370000000,  0.337495980000000 ]    mass: 28.085500  - symbol: Si # 77    coordinates: [  0.300865810000000,  0.526676630000000,  0.837495980000000 ]    mass: 28.085500  - symbol: Si # 78    coordinates: [  0.800865810000000,  0.973323370000000,  0.162504020000000 ]    mass: 28.085500  - symbol: Si # 79    coordinates: [  0.199134190000000,  0.473323370000000,  0.337495980000000 ]    mass: 28.085500  - symbol: Si # 80    coordinates: [  0.699134190000000,  0.026676630000000,  0.662504020000000 ]    mass: 28.085500  reciprocal_lattice: # without 2pi  - [     0.192798734742108,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.054682440302152,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.113265648771840 ] # c*unit_cell:  lattice:  - [     5.186756030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.287406239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.828802120000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.891381400000000,  0.052975970000000,  0.807356440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.391381400000000,  0.447024030000000,  0.192643560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.608618600000000,  0.947024030000000,  0.307356440000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.108618600000000,  0.552975970000000,  0.692643560000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.108618600000000,  0.947024030000000,  0.192643560000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.608618600000000,  0.552975970000000,  0.807356440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.391381400000000,  0.052975970000000,  0.692643560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.891381400000000,  0.447024030000000,  0.307356440000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.813216000000000,  0.067493760000000,  0.516944110000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.313216000000000,  0.432506240000000,  0.483055890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.686784000000000,  0.932506240000000,  0.016944110000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.186784000000000,  0.567493760000000,  0.983055890000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.186784000000000,  0.932506240000000,  0.483055890000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.686784000000000,  0.567493760000000,  0.516944110000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.313216000000000,  0.067493760000000,  0.983055890000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.813216000000000,  0.432506240000000,  0.016944110000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.696959970000000,  0.937550450000000,  0.660118250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.196959970000000,  0.562449550000000,  0.339881750000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.803040030000000,  0.062449550000000,  0.160118250000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.461182800000000,  0.188960450000000,  0.496175220000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.303040030000000,  0.437550450000000,  0.839881750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.803040030000000,  0.437550450000000,  0.660118250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.196959970000000,  0.937550450000000,  0.839881750000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.696959970000000,  0.562449550000000,  0.160118250000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.669940440000000,  0.196723550000000,  0.779144190000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.169940440000000,  0.303276450000000,  0.220855810000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.830059560000000,  0.803276450000000,  0.279144190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.330059560000000,  0.696723550000000,  0.720855810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.330059560000000,  0.803276450000000,  0.220855810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.830059560000000,  0.696723550000000,  0.779144190000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.169940440000000,  0.196723550000000,  0.720855810000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.669940440000000,  0.303276450000000,  0.279144190000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.470953520000000,  0.182749620000000,  0.159472910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.970953520000000,  0.317250380000000,  0.840527090000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.029046480000000,  0.817250380000000,  0.659472910000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.529046480000000,  0.682749620000000,  0.340527090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.529046480000000,  0.817250380000000,  0.840527090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.029046480000000,  0.682749620000000,  0.159472910000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.970953520000000,  0.182749620000000,  0.340527090000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.470953520000000,  0.317250380000000,  0.659472910000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.461182800000000,  0.311039550000000,  0.996175220000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.961182800000000,  0.188960450000000,  0.003824780000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.038817200000000,  0.688960450000000,  0.496175220000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.538817200000000,  0.811039550000000,  0.503824780000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.538817200000000,  0.688960450000000,  0.003824780000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.038817200000000,  0.811039550000000,  0.996175220000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.961182800000000,  0.311039550000000,  0.503824780000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.303040030000000,  0.062449550000000,  0.339881750000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Mg # 49    coordinates: [  0.638247300000000,  0.376031570000000,  0.845076540000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.138247300000000,  0.123968430000000,  0.154923460000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 51    coordinates: [  0.861752700000000,  0.623968430000000,  0.345076540000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.361752700000000,  0.876031570000000,  0.654923460000000 ]    mass: 24.305000    reduced_to: 52  - symbol: Mg # 53    coordinates: [  0.361752700000000,  0.623968430000000,  0.154923460000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.861752700000000,  0.876031570000000,  0.845076540000000 ]    mass: 24.305000    reduced_to: 54  - symbol: Mg # 55    coordinates: [  0.138247300000000,  0.376031570000000,  0.654923460000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.638247300000000,  0.123968430000000,  0.345076540000000 ]    mass: 24.305000    reduced_to: 56  - symbol: Mg # 57    coordinates: [  0.145637160000000,  0.377025900000000,  0.014284800000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 58    coordinates: [  0.645637160000000,  0.122974100000000,  0.985715200000000 ]    mass: 24.305000    reduced_to: 58  - symbol: Mg # 59    coordinates: [  0.354362840000000,  0.622974100000000,  0.514284800000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 60    coordinates: [  0.854362840000000,  0.877025900000000,  0.485715200000000 ]    mass: 24.305000    reduced_to: 60  - symbol: Mg # 61    coordinates: [  0.854362840000000,  0.622974100000000,  0.985715200000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.354362840000000,  0.877025900000000,  0.014284800000000 ]    mass: 24.305000    reduced_to: 62  - symbol: Mg # 63    coordinates: [  0.645637160000000,  0.377025900000000,  0.485715200000000 ]    mass: 24.305000    reduced_to: 63  - symbol: Mg # 64    coordinates: [  0.145637160000000,  0.122974100000000,  0.514284800000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Si # 65    coordinates: [  0.453482450000000,  0.271350980000000,  0.157669810000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 66    coordinates: [  0.953482450000000,  0.228649020000000,  0.842330190000000 ]    mass: 28.085500    reduced_to: 66  - symbol: Si # 67    coordinates: [  0.046517550000000,  0.728649020000000,  0.657669810000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 68    coordinates: [  0.546517550000000,  0.771350980000000,  0.342330190000000 ]    mass: 28.085500    reduced_to: 68  - symbol: Si # 69    coordinates: [  0.546517550000000,  0.728649020000000,  0.842330190000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 70    coordinates: [  0.046517550000000,  0.771350980000000,  0.157669810000000 ]    mass: 28.085500    reduced_to: 70  - symbol: Si # 71    coordinates: [  0.953482450000000,  0.271350980000000,  0.342330190000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 72    coordinates: [  0.453482450000000,  0.228649020000000,  0.657669810000000 ]    mass: 28.085500    reduced_to: 72  - symbol: Si # 73    coordinates: [  0.699134190000000,  0.473323370000000,  0.162504020000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 74    coordinates: [  0.199134190000000,  0.026676630000000,  0.837495980000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 75    coordinates: [  0.800865810000000,  0.526676630000000,  0.662504020000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 76    coordinates: [  0.300865810000000,  0.973323370000000,  0.337495980000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 77    coordinates: [  0.300865810000000,  0.526676630000000,  0.837495980000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 78    coordinates: [  0.800865810000000,  0.973323370000000,  0.162504020000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 79    coordinates: [  0.199134190000000,  0.473323370000000,  0.337495980000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 80    coordinates: [  0.699134190000000,  0.026676630000000,  0.662504020000000 ]    mass: 28.085500    reduced_to: 80supercell:  lattice:  - [     5.186756030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.287406239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.828802120000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.891381400000000,  0.052975970000000,  0.807356440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.391381400000000,  0.447024030000000,  0.192643560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.608618600000000,  0.947024030000000,  0.307356440000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.108618600000000,  0.552975970000000,  0.692643560000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.108618600000000,  0.947024030000000,  0.192643560000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.608618600000000,  0.552975970000000,  0.807356440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.391381400000000,  0.052975970000000,  0.692643560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.891381400000000,  0.447024030000000,  0.307356440000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.813216000000000,  0.067493760000000,  0.516944110000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.313216000000000,  0.432506240000000,  0.483055890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.686784000000000,  0.932506240000000,  0.016944110000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.186784000000000,  0.567493760000000,  0.983055890000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.186784000000000,  0.932506240000000,  0.483055890000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.686784000000000,  0.567493760000000,  0.516944110000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.313216000000000,  0.067493760000000,  0.983055890000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.813216000000000,  0.432506240000000,  0.016944110000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.696959970000000,  0.937550450000000,  0.660118250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.196959970000000,  0.562449550000000,  0.339881750000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.803040030000000,  0.062449550000000,  0.160118250000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.461182800000000,  0.188960450000000,  0.496175220000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.303040030000000,  0.437550450000000,  0.839881750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.803040030000000,  0.437550450000000,  0.660118250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.196959970000000,  0.937550450000000,  0.839881750000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.696959970000000,  0.562449550000000,  0.160118250000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.669940440000000,  0.196723550000000,  0.779144190000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.169940440000000,  0.303276450000000,  0.220855810000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.830059560000000,  0.803276450000000,  0.279144190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.330059560000000,  0.696723550000000,  0.720855810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.330059560000000,  0.803276450000000,  0.220855810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.830059560000000,  0.696723550000000,  0.779144190000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.169940440000000,  0.196723550000000,  0.720855810000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.669940440000000,  0.303276450000000,  0.279144190000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.470953520000000,  0.182749620000000,  0.159472910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.970953520000000,  0.317250380000000,  0.840527090000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.029046480000000,  0.817250380000000,  0.659472910000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.529046480000000,  0.682749620000000,  0.340527090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.529046480000000,  0.817250380000000,  0.840527090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.029046480000000,  0.682749620000000,  0.159472910000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.970953520000000,  0.182749620000000,  0.340527090000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.470953520000000,  0.317250380000000,  0.659472910000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.461182800000000,  0.311039550000000,  0.996175220000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.961182800000000,  0.188960450000000,  0.003824780000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.038817200000000,  0.688960450000000,  0.496175220000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.538817200000000,  0.811039550000000,  0.503824780000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.538817200000000,  0.688960450000000,  0.003824780000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.038817200000000,  0.811039550000000,  0.996175220000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.961182800000000,  0.311039550000000,  0.503824780000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.303040030000000,  0.062449550000000,  0.339881750000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Mg # 49    coordinates: [  0.638247300000000,  0.376031570000000,  0.845076540000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.138247300000000,  0.123968430000000,  0.154923460000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 51    coordinates: [  0.861752700000000,  0.623968430000000,  0.345076540000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.361752700000000,  0.876031570000000,  0.654923460000000 ]    mass: 24.305000    reduced_to: 52  - symbol: Mg # 53    coordinates: [  0.361752700000000,  0.623968430000000,  0.154923460000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.861752700000000,  0.876031570000000,  0.845076540000000 ]    mass: 24.305000    reduced_to: 54  - symbol: Mg # 55    coordinates: [  0.138247300000000,  0.376031570000000,  0.654923460000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.638247300000000,  0.123968430000000,  0.345076540000000 ]    mass: 24.305000    reduced_to: 56  - symbol: Mg # 57    coordinates: [  0.145637160000000,  0.377025900000000,  0.014284800000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 58    coordinates: [  0.645637160000000,  0.122974100000000,  0.985715200000000 ]    mass: 24.305000    reduced_to: 58  - symbol: Mg # 59    coordinates: [  0.354362840000000,  0.622974100000000,  0.514284800000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 60    coordinates: [  0.854362840000000,  0.877025900000000,  0.485715200000000 ]    mass: 24.305000    reduced_to: 60  - symbol: Mg # 61    coordinates: [  0.854362840000000,  0.622974100000000,  0.985715200000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.354362840000000,  0.877025900000000,  0.014284800000000 ]    mass: 24.305000    reduced_to: 62  - symbol: Mg # 63    coordinates: [  0.645637160000000,  0.377025900000000,  0.485715200000000 ]    mass: 24.305000    reduced_to: 63  - symbol: Mg # 64    coordinates: [  0.145637160000000,  0.122974100000000,  0.514284800000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Si # 65    coordinates: [  0.453482450000000,  0.271350980000000,  0.157669810000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 66    coordinates: [  0.953482450000000,  0.228649020000000,  0.842330190000000 ]    mass: 28.085500    reduced_to: 66  - symbol: Si # 67    coordinates: [  0.046517550000000,  0.728649020000000,  0.657669810000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 68    coordinates: [  0.546517550000000,  0.771350980000000,  0.342330190000000 ]    mass: 28.085500    reduced_to: 68  - symbol: Si # 69    coordinates: [  0.546517550000000,  0.728649020000000,  0.842330190000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 70    coordinates: [  0.046517550000000,  0.771350980000000,  0.157669810000000 ]    mass: 28.085500    reduced_to: 70  - symbol: Si # 71    coordinates: [  0.953482450000000,  0.271350980000000,  0.342330190000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 72    coordinates: [  0.453482450000000,  0.228649020000000,  0.657669810000000 ]    mass: 28.085500    reduced_to: 72  - symbol: Si # 73    coordinates: [  0.699134190000000,  0.473323370000000,  0.162504020000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 74    coordinates: [  0.199134190000000,  0.026676630000000,  0.837495980000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 75    coordinates: [  0.800865810000000,  0.526676630000000,  0.662504020000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 76    coordinates: [  0.300865810000000,  0.973323370000000,  0.337495980000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 77    coordinates: [  0.300865810000000,  0.526676630000000,  0.837495980000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 78    coordinates: [  0.800865810000000,  0.973323370000000,  0.162504020000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 79    coordinates: [  0.199134190000000,  0.473323370000000,  0.337495980000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 80    coordinates: [  0.699134190000000,  0.026676630000000,  0.662504020000000 ]    mass: 28.085500    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2826645400000000,  0.0233740200000000, -0.1177882700000000 ]  - [  -0.0009146400000000, -0.0007153900000000,  0.0000961600000000 ]  - [   0.0011727600000000, -0.0006606400000000,  0.0008976700000000 ]  - [   0.0008850700000000,  0.0004954400000000,  0.0000810000000000 ]  - [   0.0004888500000000, -0.0006225300000000,  0.0016043000000000 ]  - [   0.0008863000000000,  0.0004811900000000, -0.0001284900000000 ]  - [   0.0496817200000000, -0.0005252600000000, -0.0011395000000000 ]  - [  -0.0008912800000000, -0.0007126600000000, -0.0000516300000000 ]  - [  -0.0022322900000000,  0.0005577200000000,  0.0092422000000000 ]  - [   0.0002359000000000, -0.0003361500000000,  0.0004562200000000 ]  - [   0.0004655200000000,  0.0019507100000000, -0.0021675900000000 ]  - [  -0.0001853500000000, -0.0000138200000000,  0.0003149800000000 ]  - [  -0.0002069300000000,  0.0002491700000000,  0.0005631500000000 ]  - [  -0.0001964100000000,  0.0000437200000000, -0.0003528500000000 ]  - [   0.0259086800000000,  0.0036980800000000,  0.0113305700000000 ]  - [   0.0002215600000000, -0.0002599700000000, -0.0004014100000000 ]  - [   0.0022025200000000,  0.0124325300000000,  0.0087974400000000 ]  - [  -0.0003889200000000,  0.0000772800000000,  0.0005082500000000 ]  - [   0.0003717600000000,  0.0005033900000000, -0.0000791500000000 ]  - [   0.0010217300000000,  0.0002037200000000, -0.0000747900000000 ]  - [   0.0004054800000000, -0.0004814000000000,  0.0004328200000000 ]  - [   0.0004032900000000, -0.0004612300000000, -0.0004910500000000 ]  - [   0.0121692700000000, -0.0181038500000000,  0.0017824700000000 ]  - [  -0.0004154200000000,  0.0000696400000000, -0.0004456400000000 ]  - 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