# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e09830f2-7b33-4876-a6ac-909bf933937d/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 KLi4AlO4 / P2_1/c (14) / materials id 557268](https://mdr.nims.go.jp/datasets/c1751702-7948-469d-9a97-f15fe5801657)

## 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:  - [     5.529653100000000,     0.000000000000000,    -0.001428390000000 ] # a  - [     0.000000000000000,    15.351883760000000,     0.000000000000000 ] # b  - [    -3.697673690000000,     0.000000000000000,    10.365297900000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.094163190000000,  0.797441740000000,  0.727292900000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.905836810000000,  0.202558260000000,  0.272707100000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.452449380000000,  0.428075890000000,  0.834325850000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.547550620000000,  0.928075890000000,  0.665674150000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.547550620000000,  0.571924110000000,  0.165674150000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.452449380000000,  0.071924110000000,  0.334325850000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.094163190000000,  0.702558260000000,  0.227292900000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.905836810000000,  0.297441740000000,  0.772707100000000 ]    mass: 39.098300  - symbol: Li # 9    coordinates: [  0.439861250000000,  0.922694670000000,  0.957391550000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.411660070000000,  0.623062370000000,  0.728603250000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.171541630000000,  0.620256450000000,  0.872142980000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.828458370000000,  0.379743550000000,  0.127857020000000 ]    mass: 6.941000  - symbol: Li # 13    coordinates: [  0.284219330000000,  0.161457180000000,  0.873020200000000 ]    mass: 6.941000  - symbol: Li # 14    coordinates: [  0.026732170000000,  0.346234050000000,  0.506913680000000 ]    mass: 6.941000  - symbol: Li # 15    coordinates: [  0.560138750000000,  0.422694670000000,  0.542608450000000 ]    mass: 6.941000  - symbol: Li # 16    coordinates: [  0.189323220000000,  0.980498260000000,  0.076755640000000 ]    mass: 6.941000  - symbol: Li # 17    coordinates: [  0.026732170000000,  0.153765950000000,  0.006913680000000 ]    mass: 6.941000  - symbol: Li # 18    coordinates: [  0.828458370000000,  0.120256450000000,  0.627857020000000 ]    mass: 6.941000  - symbol: Li # 19    coordinates: [  0.139976330000000,  0.433008790000000,  0.022803090000000 ]    mass: 6.941000  - symbol: Li # 20    coordinates: [  0.607084650000000,  0.238744290000000,  0.477389070000000 ]    mass: 6.941000  - symbol: Li # 21    coordinates: [  0.439861250000000,  0.577305330000000,  0.457391550000000 ]    mass: 6.941000  - symbol: Li # 22    coordinates: [  0.810676780000000,  0.480498260000000,  0.423244360000000 ]    mass: 6.941000  - symbol: Li # 23    coordinates: [  0.973267830000000,  0.653765950000000,  0.493086320000000 ]    mass: 6.941000  - symbol: Li # 24    coordinates: [  0.860023670000000,  0.566991210000000,  0.977196910000000 ]    mass: 6.941000  - symbol: Li # 25    coordinates: [  0.715780670000000,  0.661457180000000,  0.626979800000000 ]    mass: 6.941000  - symbol: Li # 26    coordinates: [  0.973267830000000,  0.846234050000000,  0.993086320000000 ]    mass: 6.941000  - symbol: Li # 27    coordinates: [  0.284219330000000,  0.338542820000000,  0.373020200000000 ]    mass: 6.941000  - symbol: Li # 28    coordinates: [  0.139976330000000,  0.066991210000000,  0.522803090000000 ]    mass: 6.941000  - symbol: Li # 29    coordinates: [  0.715780670000000,  0.838542820000000,  0.126979800000000 ]    mass: 6.941000  - symbol: Li # 30    coordinates: [  0.588339930000000,  0.376937630000000,  0.271396750000000 ]    mass: 6.941000  - symbol: Li # 31    coordinates: [  0.588339930000000,  0.123062370000000,  0.771396750000000 ]    mass: 6.941000  - symbol: Li # 32    coordinates: [  0.607084650000000,  0.261255710000000,  0.977389070000000 ]    mass: 6.941000  - symbol: Li # 33    coordinates: [  0.189323220000000,  0.519501740000000,  0.576755640000000 ]    mass: 6.941000  - symbol: Li # 34    coordinates: [  0.392915350000000,  0.761255710000000,  0.522610930000000 ]    mass: 6.941000  - symbol: Li # 35    coordinates: [  0.810676780000000,  0.019501740000000,  0.923244360000000 ]    mass: 6.941000  - symbol: Li # 36    coordinates: [  0.171541630000000,  0.879743550000000,  0.372142980000000 ]    mass: 6.941000  - symbol: Li # 37    coordinates: [  0.392915350000000,  0.738744290000000,  0.022610930000000 ]    mass: 6.941000  - symbol: Li # 38    coordinates: [  0.411660070000000,  0.876937630000000,  0.228603250000000 ]    mass: 6.941000  - symbol: Li # 39    coordinates: [  0.560138750000000,  0.077305330000000,  0.042608450000000 ]    mass: 6.941000  - symbol: Li # 40    coordinates: [  0.860023670000000,  0.933008790000000,  0.477196910000000 ]    mass: 6.941000  - symbol: Al # 41    coordinates: [  0.689866150000000,  0.726667040000000,  0.879943590000000 ]    mass: 26.981539  - symbol: Al # 42    coordinates: [  0.884033440000000,  0.983734250000000,  0.203366740000000 ]    mass: 26.981539  - symbol: Al # 43    coordinates: [  0.115966560000000,  0.016265750000000,  0.796633260000000 ]    mass: 26.981539  - symbol: Al # 44    coordinates: [  0.115966560000000,  0.483734250000000,  0.296633260000000 ]    mass: 26.981539  - symbol: Al # 45    coordinates: [  0.310133850000000,  0.226667040000000,  0.620056410000000 ]    mass: 26.981539  - symbol: Al # 46    coordinates: [  0.310133850000000,  0.273332960000000,  0.120056410000000 ]    mass: 26.981539  - symbol: Al # 47    coordinates: [  0.884033440000000,  0.516265750000000,  0.703366740000000 ]    mass: 26.981539  - symbol: Al # 48    coordinates: [  0.689866150000000,  0.773332960000000,  0.379943590000000 ]    mass: 26.981539  - symbol: O  # 49    coordinates: [  0.051040640000000,  0.609829730000000,  0.674893330000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.537208850000000,  0.866289560000000,  0.421104620000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.970169180000000,  0.285007470000000,  0.051021170000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.400716050000000,  0.318635490000000,  0.549416770000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.462791150000000,  0.366289560000000,  0.078895380000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.565118510000000,  0.737475200000000,  0.708909300000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.462791150000000,  0.133710440000000,  0.578895380000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.029830820000000,  0.714992530000000,  0.948978830000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.997513460000000,  0.996969790000000,  0.630755940000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.434881490000000,  0.262524800000000,  0.291090700000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.948959360000000,  0.109829730000000,  0.825106670000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.565118510000000,  0.762524800000000,  0.208909300000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.997513460000000,  0.503030210000000,  0.130755940000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.002486540000000,  0.003030210000000,  0.369244060000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.059496570000000,  0.935656240000000,  0.898741030000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.948959360000000,  0.390170270000000,  0.325106670000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.451820210000000,  0.463477600000000,  0.360724580000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.029830820000000,  0.785007470000000,  0.448978830000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.400716050000000,  0.181364510000000,  0.049416770000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.599283950000000,  0.818635490000000,  0.950583230000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.940503430000000,  0.435656240000000,  0.601258970000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.051040640000000,  0.890170270000000,  0.174893330000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.537208850000000,  0.633710440000000,  0.921104620000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.002486540000000,  0.496969790000000,  0.869244060000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.451820210000000,  0.036522400000000,  0.860724580000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.059496570000000,  0.564343760000000,  0.398741030000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.940503430000000,  0.064343760000000,  0.101258970000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.599283950000000,  0.681364510000000,  0.450583230000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.970169180000000,  0.214992530000000,  0.551021170000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.434881490000000,  0.237475200000000,  0.791090700000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.548179790000000,  0.536522400000000,  0.639275420000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.548179790000000,  0.963477600000000,  0.139275420000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.180859837043090,     0.000000000000000,     0.064519193511257 ] # a*  - [     0.000000000000000,     0.065138585963342,     0.000000000000000 ] # b*  - [     0.000024923391988,     0.000000000000000,     0.096484651789006 ] # c*unit_cell:  lattice:  - [     5.529653100000000,     0.000000000000000,    -0.001428390000000 ] # a  - [     0.000000000000000,    15.351883760000000,     0.000000000000000 ] # b  - [    -3.697673690000000,     0.000000000000000,    10.365297900000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.094163190000000,  0.797441740000000,  0.727292900000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.905836810000000,  0.202558260000000,  0.272707100000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.452449380000000,  0.428075890000000,  0.834325850000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.547550620000000,  0.928075890000000,  0.665674150000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.547550620000000,  0.571924110000000,  0.165674150000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.452449380000000,  0.071924110000000,  0.334325850000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.094163190000000,  0.702558260000000,  0.227292900000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.905836810000000,  0.297441740000000,  0.772707100000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.439861250000000,  0.922694670000000,  0.957391550000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.411660070000000,  0.623062370000000,  0.728603250000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.171541630000000,  0.620256450000000,  0.872142980000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.828458370000000,  0.379743550000000,  0.127857020000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.284219330000000,  0.161457180000000,  0.873020200000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.026732170000000,  0.346234050000000,  0.506913680000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.560138750000000,  0.422694670000000,  0.542608450000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.189323220000000,  0.980498260000000,  0.076755640000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 17    coordinates: [  0.026732170000000,  0.153765950000000,  0.006913680000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.828458370000000,  0.120256450000000,  0.627857020000000 ]    mass: 6.941000    reduced_to: 18  - symbol: Li # 19    coordinates: [  0.139976330000000,  0.433008790000000,  0.022803090000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.607084650000000,  0.238744290000000,  0.477389070000000 ]    mass: 6.941000    reduced_to: 20  - symbol: Li # 21    coordinates: [  0.439861250000000,  0.577305330000000,  0.457391550000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.810676780000000,  0.480498260000000,  0.423244360000000 ]    mass: 6.941000    reduced_to: 22  - symbol: Li # 23    coordinates: [  0.973267830000000,  0.653765950000000,  0.493086320000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.860023670000000,  0.566991210000000,  0.977196910000000 ]    mass: 6.941000    reduced_to: 24  - symbol: Li # 25    coordinates: [  0.715780670000000,  0.661457180000000,  0.626979800000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.973267830000000,  0.846234050000000,  0.993086320000000 ]    mass: 6.941000    reduced_to: 26  - symbol: Li # 27    coordinates: [  0.284219330000000,  0.338542820000000,  0.373020200000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 28    coordinates: [  0.139976330000000,  0.066991210000000,  0.522803090000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 29    coordinates: [  0.715780670000000,  0.838542820000000,  0.126979800000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 30    coordinates: [  0.588339930000000,  0.376937630000000,  0.271396750000000 ]    mass: 6.941000    reduced_to: 30  - symbol: Li # 31    coordinates: [  0.588339930000000,  0.123062370000000,  0.771396750000000 ]    mass: 6.941000    reduced_to: 31  - symbol: Li # 32    coordinates: [  0.607084650000000,  0.261255710000000,  0.977389070000000 ]    mass: 6.941000    reduced_to: 32  - symbol: Li # 33    coordinates: [  0.189323220000000,  0.519501740000000,  0.576755640000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 34    coordinates: [  0.392915350000000,  0.761255710000000,  0.522610930000000 ]    mass: 6.941000    reduced_to: 34  - symbol: Li # 35    coordinates: [  0.810676780000000,  0.019501740000000,  0.923244360000000 ]    mass: 6.941000    reduced_to: 35  - symbol: Li # 36    coordinates: [  0.171541630000000,  0.879743550000000,  0.372142980000000 ]    mass: 6.941000    reduced_to: 36  - symbol: Li # 37    coordinates: [  0.392915350000000,  0.738744290000000,  0.022610930000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 38    coordinates: [  0.411660070000000,  0.876937630000000,  0.228603250000000 ]    mass: 6.941000    reduced_to: 38  - symbol: Li # 39    coordinates: [  0.560138750000000,  0.077305330000000,  0.042608450000000 ]    mass: 6.941000    reduced_to: 39  - symbol: Li # 40    coordinates: [  0.860023670000000,  0.933008790000000,  0.477196910000000 ]    mass: 6.941000    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.689866150000000,  0.726667040000000,  0.879943590000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.884033440000000,  0.983734250000000,  0.203366740000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.115966560000000,  0.016265750000000,  0.796633260000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.115966560000000,  0.483734250000000,  0.296633260000000 ]    mass: 26.981539    reduced_to: 44  - symbol: Al # 45    coordinates: [  0.310133850000000,  0.226667040000000,  0.620056410000000 ]    mass: 26.981539    reduced_to: 45  - symbol: Al # 46    coordinates: [  0.310133850000000,  0.273332960000000,  0.120056410000000 ]    mass: 26.981539    reduced_to: 46  - symbol: Al # 47    coordinates: [  0.884033440000000,  0.516265750000000,  0.703366740000000 ]    mass: 26.981539    reduced_to: 47  - symbol: Al # 48    coordinates: [  0.689866150000000,  0.773332960000000,  0.379943590000000 ]    mass: 26.981539    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.051040640000000,  0.609829730000000,  0.674893330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.537208850000000,  0.866289560000000,  0.421104620000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.970169180000000,  0.285007470000000,  0.051021170000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.400716050000000,  0.318635490000000,  0.549416770000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.462791150000000,  0.366289560000000,  0.078895380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.565118510000000,  0.737475200000000,  0.708909300000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.462791150000000,  0.133710440000000,  0.578895380000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.029830820000000,  0.714992530000000,  0.948978830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.997513460000000,  0.996969790000000,  0.630755940000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.434881490000000,  0.262524800000000,  0.291090700000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.948959360000000,  0.109829730000000,  0.825106670000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.565118510000000,  0.762524800000000,  0.208909300000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.997513460000000,  0.503030210000000,  0.130755940000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.002486540000000,  0.003030210000000,  0.369244060000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.059496570000000,  0.935656240000000,  0.898741030000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.948959360000000,  0.390170270000000,  0.325106670000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.451820210000000,  0.463477600000000,  0.360724580000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.029830820000000,  0.785007470000000,  0.448978830000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.400716050000000,  0.181364510000000,  0.049416770000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.599283950000000,  0.818635490000000,  0.950583230000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.940503430000000,  0.435656240000000,  0.601258970000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.051040640000000,  0.890170270000000,  0.174893330000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.537208850000000,  0.633710440000000,  0.921104620000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.002486540000000,  0.496969790000000,  0.869244060000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.451820210000000,  0.036522400000000,  0.860724580000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.059496570000000,  0.564343760000000,  0.398741030000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.940503430000000,  0.064343760000000,  0.101258970000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.599283950000000,  0.681364510000000,  0.450583230000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.970169180000000,  0.214992530000000,  0.551021170000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.434881490000000,  0.237475200000000,  0.791090700000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.548179790000000,  0.536522400000000,  0.639275420000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.548179790000000,  0.963477600000000,  0.139275420000000 ]    mass: 15.999400    reduced_to: 80supercell:  lattice:  - [     5.529653100000000,     0.000000000000000,    -0.001428390000000 ] # a  - [     0.000000000000000,    15.351883760000000,     0.000000000000000 ] # b  - [    -3.697673690000000,     0.000000000000000,    10.365297900000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.094163190000000,  0.797441740000000,  0.727292900000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.905836810000000,  0.202558260000000,  0.272707100000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.452449380000000,  0.428075890000000,  0.834325850000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.547550620000000,  0.928075890000000,  0.665674150000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.547550620000000,  0.571924110000000,  0.165674150000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.452449380000000,  0.071924110000000,  0.334325850000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.094163190000000,  0.702558260000000,  0.227292900000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.905836810000000,  0.297441740000000,  0.772707100000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.439861250000000,  0.922694670000000,  0.957391550000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.411660070000000,  0.623062370000000,  0.728603250000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.171541630000000,  0.620256450000000,  0.872142980000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.828458370000000,  0.379743550000000,  0.127857020000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.284219330000000,  0.161457180000000,  0.873020200000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.026732170000000,  0.346234050000000,  0.506913680000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.560138750000000,  0.422694670000000,  0.542608450000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.189323220000000,  0.980498260000000,  0.076755640000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 17    coordinates: [  0.026732170000000,  0.153765950000000,  0.006913680000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.828458370000000,  0.120256450000000,  0.627857020000000 ]    mass: 6.941000    reduced_to: 18  - symbol: Li # 19    coordinates: [  0.139976330000000,  0.433008790000000,  0.022803090000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.607084650000000,  0.238744290000000,  0.477389070000000 ]    mass: 6.941000    reduced_to: 20  - symbol: Li # 21    coordinates: [  0.439861250000000,  0.577305330000000,  0.457391550000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.810676780000000,  0.480498260000000,  0.423244360000000 ]    mass: 6.941000    reduced_to: 22  - symbol: Li # 23    coordinates: [  0.973267830000000,  0.653765950000000,  0.493086320000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.860023670000000,  0.566991210000000,  0.977196910000000 ]    mass: 6.941000    reduced_to: 24  - symbol: Li # 25    coordinates: [  0.715780670000000,  0.661457180000000,  0.626979800000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.973267830000000,  0.846234050000000,  0.993086320000000 ]    mass: 6.941000    reduced_to: 26  - symbol: Li # 27    coordinates: [  0.284219330000000,  0.338542820000000,  0.373020200000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 28    coordinates: [  0.139976330000000,  0.066991210000000,  0.522803090000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 29    coordinates: [  0.715780670000000,  0.838542820000000,  0.126979800000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 30    coordinates: [  0.588339930000000,  0.376937630000000,  0.271396750000000 ]    mass: 6.941000    reduced_to: 30  - symbol: Li # 31    coordinates: [  0.588339930000000,  0.123062370000000,  0.771396750000000 ]    mass: 6.941000    reduced_to: 31  - symbol: Li # 32    coordinates: [  0.607084650000000,  0.261255710000000,  0.977389070000000 ]    mass: 6.941000    reduced_to: 32  - symbol: Li # 33    coordinates: [  0.189323220000000,  0.519501740000000,  0.576755640000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 34    coordinates: [  0.392915350000000,  0.761255710000000,  0.522610930000000 ]    mass: 6.941000    reduced_to: 34  - symbol: Li # 35    coordinates: [  0.810676780000000,  0.019501740000000,  0.923244360000000 ]    mass: 6.941000    reduced_to: 35  - symbol: Li # 36    coordinates: [  0.171541630000000,  0.879743550000000,  0.372142980000000 ]    mass: 6.941000    reduced_to: 36  - symbol: Li # 37    coordinates: [  0.392915350000000,  0.738744290000000,  0.022610930000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 38    coordinates: [  0.411660070000000,  0.876937630000000,  0.228603250000000 ]    mass: 6.941000    reduced_to: 38  - symbol: Li # 39    coordinates: [  0.560138750000000,  0.077305330000000,  0.042608450000000 ]    mass: 6.941000    reduced_to: 39  - symbol: Li # 40    coordinates: [  0.860023670000000,  0.933008790000000,  0.477196910000000 ]    mass: 6.941000    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.689866150000000,  0.726667040000000,  0.879943590000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.884033440000000,  0.983734250000000,  0.203366740000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.115966560000000,  0.016265750000000,  0.796633260000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.115966560000000,  0.483734250000000,  0.296633260000000 ]    mass: 26.981539    reduced_to: 44  - symbol: Al # 45    coordinates: [  0.310133850000000,  0.226667040000000,  0.620056410000000 ]    mass: 26.981539    reduced_to: 45  - symbol: Al # 46    coordinates: [  0.310133850000000,  0.273332960000000,  0.120056410000000 ]    mass: 26.981539    reduced_to: 46  - symbol: Al # 47    coordinates: [  0.884033440000000,  0.516265750000000,  0.703366740000000 ]    mass: 26.981539    reduced_to: 47  - symbol: Al # 48    coordinates: [  0.689866150000000,  0.773332960000000,  0.379943590000000 ]    mass: 26.981539    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.051040640000000,  0.609829730000000,  0.674893330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.537208850000000,  0.866289560000000,  0.421104620000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.970169180000000,  0.285007470000000,  0.051021170000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.400716050000000,  0.318635490000000,  0.549416770000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.462791150000000,  0.366289560000000,  0.078895380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.565118510000000,  0.737475200000000,  0.708909300000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.462791150000000,  0.133710440000000,  0.578895380000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.029830820000000,  0.714992530000000,  0.948978830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.997513460000000,  0.996969790000000,  0.630755940000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.434881490000000,  0.262524800000000,  0.291090700000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.948959360000000,  0.109829730000000,  0.825106670000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.565118510000000,  0.762524800000000,  0.208909300000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.997513460000000,  0.503030210000000,  0.130755940000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.002486540000000,  0.003030210000000,  0.369244060000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.059496570000000,  0.935656240000000,  0.898741030000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.948959360000000,  0.390170270000000,  0.325106670000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.451820210000000,  0.463477600000000,  0.360724580000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.029830820000000,  0.785007470000000,  0.448978830000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.400716050000000,  0.181364510000000,  0.049416770000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.599283950000000,  0.818635490000000,  0.950583230000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.940503430000000,  0.435656240000000,  0.601258970000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.051040640000000,  0.890170270000000,  0.174893330000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.537208850000000,  0.633710440000000,  0.921104620000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.002486540000000,  0.496969790000000,  0.869244060000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.451820210000000,  0.036522400000000,  0.860724580000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.059496570000000,  0.564343760000000,  0.398741030000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.940503430000000,  0.064343760000000,  0.101258970000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.599283950000000,  0.681364510000000,  0.450583230000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.970169180000000,  0.214992530000000,  0.551021170000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.434881490000000,  0.237475200000000,  0.791090700000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.548179790000000,  0.536522400000000,  0.639275420000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.548179790000000,  0.963477600000000,  0.139275420000000 ]    mass: 15.999400    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0099999996663679,  0.0000000000000000, -0.0000025831456811 ]  forces:  - [  -0.0251894200000000, -0.0003388100000000,  0.0022321100000000 ]  - [  -0.0005783000000000, -0.0000348700000000,  0.0003288000000000 ]  - [   0.0000338300000000,  0.0000731800000000, -0.0000160200000000 ]  - [   0.0067204000000000,  0.0004193400000000, -0.0002059500000000 ]  - [  -0.0001652000000000, -0.0001630400000000,  0.0000792700000000 ]  - [   0.0000486700000000, -0.0002153200000000,  0.0000148600000000 ]  - [   0.0008077400000000, -0.0000770600000000, -0.0004610400000000 ]  - [  -0.0005798000000000, -0.0000139000000000,  0.0003317800000000 ]  - [  -0.0006352600000000,  0.0016083500000000,  0.0013393900000000 ]  - 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