# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f62b3fef-049a-4a79-a22e-905b98fef4c1/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 KNa4GaO4 / Pbca (61) / materials id 14428](https://mdr.nims.go.jp/datasets/6f04488c-6280-4544-92b7-e34bf24d0e15)

## 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:  - [     5.965689940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.733525790000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.517571580000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.290698730000000,  0.290383040000000,  0.129503270000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.790698730000000,  0.209616960000000,  0.870496730000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.209301270000000,  0.709616960000000,  0.629503270000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.709301270000000,  0.790383040000000,  0.370496730000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.709301270000000,  0.709616960000000,  0.870496730000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.209301270000000,  0.790383040000000,  0.129503270000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.790698730000000,  0.290383040000000,  0.370496730000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.290698730000000,  0.209616960000000,  0.629503270000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.701743750000000,  0.863745860000000,  0.632880320000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.201743750000000,  0.636254140000000,  0.367119680000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.201743750000000,  0.863745860000000,  0.867119680000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.701743750000000,  0.636254140000000,  0.132880320000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.298256250000000,  0.136254140000000,  0.367119680000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.798256250000000,  0.363745860000000,  0.632880320000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.387387000000000,  0.374064770000000,  0.464264390000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.887387000000000,  0.125935230000000,  0.535735610000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.112613000000000,  0.625935230000000,  0.964264390000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.612613000000000,  0.874064770000000,  0.035735610000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.612613000000000,  0.625935230000000,  0.535735610000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.112613000000000,  0.874064770000000,  0.464264390000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.798256250000000,  0.136254140000000,  0.132880320000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.887387000000000,  0.374064770000000,  0.035735610000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.387387000000000,  0.125935230000000,  0.964264390000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.335183820000000,  0.049381600000000,  0.613825620000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.835183820000000,  0.450618400000000,  0.386174380000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.164816180000000,  0.950618400000000,  0.113825620000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.664816180000000,  0.549381600000000,  0.886174380000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.664816180000000,  0.950618400000000,  0.386174380000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.164816180000000,  0.549381600000000,  0.613825620000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.835183820000000,  0.049381600000000,  0.886174380000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.335183820000000,  0.450618400000000,  0.113825620000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.298256250000000,  0.363745860000000,  0.867119680000000 ]    mass: 15.999400  - symbol: Na # 33    coordinates: [  0.436229950000000,  0.252476920000000,  0.928251890000000 ]    mass: 22.989769  - symbol: Na # 34    coordinates: [  0.936229950000000,  0.247523080000000,  0.071748110000000 ]    mass: 22.989769  - symbol: Na # 35    coordinates: [  0.063770050000000,  0.747523080000000,  0.428251890000000 ]    mass: 22.989769  - symbol: Na # 36    coordinates: [  0.563770050000000,  0.752476920000000,  0.571748110000000 ]    mass: 22.989769  - symbol: Na # 37    coordinates: [  0.563770050000000,  0.747523080000000,  0.071748110000000 ]    mass: 22.989769  - symbol: Na # 38    coordinates: [  0.063770050000000,  0.752476920000000,  0.928251890000000 ]    mass: 22.989769  - symbol: Na # 39    coordinates: [  0.936229950000000,  0.252476920000000,  0.571748110000000 ]    mass: 22.989769  - symbol: Na # 40    coordinates: [  0.436229950000000,  0.247523080000000,  0.428251890000000 ]    mass: 22.989769  - symbol: Na # 41    coordinates: [  0.422913070000000,  0.322135030000000,  0.675964940000000 ]    mass: 22.989769  - symbol: Na # 42    coordinates: [  0.577086930000000,  0.822135030000000,  0.824035060000000 ]    mass: 22.989769  - symbol: Na # 43    coordinates: [  0.077086930000000,  0.677864970000000,  0.175964940000000 ]    mass: 22.989769  - symbol: Na # 44    coordinates: [  0.077086930000000,  0.822135030000000,  0.675964940000000 ]    mass: 22.989769  - symbol: Na # 45    coordinates: [  0.577086930000000,  0.677864970000000,  0.324035060000000 ]    mass: 22.989769  - symbol: Na # 46    coordinates: [  0.422913070000000,  0.177864970000000,  0.175964940000000 ]    mass: 22.989769  - symbol: Na # 47    coordinates: [  0.922913070000000,  0.322135030000000,  0.824035060000000 ]    mass: 22.989769  - symbol: Na # 48    coordinates: [  0.609110300000000,  0.354280160000000,  0.195199020000000 ]    mass: 22.989769  - symbol: Na # 49    coordinates: [  0.109110300000000,  0.145719840000000,  0.804800980000000 ]    mass: 22.989769  - symbol: Na # 50    coordinates: [  0.890889700000000,  0.645719840000000,  0.695199020000000 ]    mass: 22.989769  - symbol: Na # 51    coordinates: [  0.390889700000000,  0.645719840000000,  0.804800980000000 ]    mass: 22.989769  - symbol: Na # 52    coordinates: [  0.890889700000000,  0.854280160000000,  0.195199020000000 ]    mass: 22.989769  - symbol: Na # 53    coordinates: [  0.109110300000000,  0.354280160000000,  0.304800980000000 ]    mass: 22.989769  - symbol: Na # 54    coordinates: [  0.609110300000000,  0.145719840000000,  0.695199020000000 ]    mass: 22.989769  - symbol: Na # 55    coordinates: [  0.904298760000000,  0.566935220000000,  0.444118430000000 ]    mass: 22.989769  - symbol: Na # 56    coordinates: [  0.404298760000000,  0.933064780000000,  0.555881570000000 ]    mass: 22.989769  - symbol: Na # 57    coordinates: [  0.595701240000000,  0.433064780000000,  0.944118430000000 ]    mass: 22.989769  - symbol: Na # 58    coordinates: [  0.095701240000000,  0.066935220000000,  0.055881570000000 ]    mass: 22.989769  - symbol: Na # 59    coordinates: [  0.095701240000000,  0.433064780000000,  0.555881570000000 ]    mass: 22.989769  - symbol: Na # 60    coordinates: [  0.595701240000000,  0.066935220000000,  0.444118430000000 ]    mass: 22.989769  - symbol: Na # 61    coordinates: [  0.404298760000000,  0.566935220000000,  0.055881570000000 ]    mass: 22.989769  - symbol: Na # 62    coordinates: [  0.904298760000000,  0.933064780000000,  0.944118430000000 ]    mass: 22.989769  - symbol: Na # 63    coordinates: [  0.922913070000000,  0.177864970000000,  0.324035060000000 ]    mass: 22.989769  - symbol: Na # 64    coordinates: [  0.390889700000000,  0.854280160000000,  0.304800980000000 ]    mass: 22.989769  - symbol: K  # 65    coordinates: [  0.408817300000000,  0.502967430000000,  0.343823200000000 ]    mass: 39.098300  - symbol: K  # 66    coordinates: [  0.908817300000000,  0.997032570000000,  0.656176800000000 ]    mass: 39.098300  - symbol: K  # 67    coordinates: [  0.091182700000000,  0.497032570000000,  0.843823200000000 ]    mass: 39.098300  - symbol: K  # 68    coordinates: [  0.591182700000000,  0.002967430000000,  0.156176800000000 ]    mass: 39.098300  - symbol: K  # 69    coordinates: [  0.591182700000000,  0.497032570000000,  0.656176800000000 ]    mass: 39.098300  - symbol: K  # 70    coordinates: [  0.091182700000000,  0.002967430000000,  0.343823200000000 ]    mass: 39.098300  - symbol: K  # 71    coordinates: [  0.908817300000000,  0.502967430000000,  0.156176800000000 ]    mass: 39.098300  - symbol: K  # 72    coordinates: [  0.408817300000000,  0.997032570000000,  0.843823200000000 ]    mass: 39.098300  - symbol: Ga # 73    coordinates: [  0.700217520000000,  0.371646290000000,  0.462773820000000 ]    mass: 69.723000  - symbol: Ga # 74    coordinates: [  0.200217520000000,  0.128353710000000,  0.537226180000000 ]    mass: 69.723000  - symbol: Ga # 75    coordinates: [  0.799782480000000,  0.628353710000000,  0.962773820000000 ]    mass: 69.723000  - symbol: Ga # 76    coordinates: [  0.299782480000000,  0.871646290000000,  0.037226180000000 ]    mass: 69.723000  - symbol: Ga # 77    coordinates: [  0.299782480000000,  0.628353710000000,  0.537226180000000 ]    mass: 69.723000  - symbol: Ga # 78    coordinates: [  0.799782480000000,  0.871646290000000,  0.462773820000000 ]    mass: 69.723000  - symbol: Ga # 79    coordinates: [  0.200217520000000,  0.371646290000000,  0.037226180000000 ]    mass: 69.723000  - symbol: Ga # 80    coordinates: [  0.700217520000000,  0.128353710000000,  0.962773820000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [     0.167625205140983,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.053380234516975,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095078982100923 ] # c*unit_cell:  lattice:  - [     5.965689940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.733525790000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.517571580000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.290698730000000,  0.290383040000000,  0.129503270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.790698730000000,  0.209616960000000,  0.870496730000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.209301270000000,  0.709616960000000,  0.629503270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.709301270000000,  0.790383040000000,  0.370496730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.709301270000000,  0.709616960000000,  0.870496730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.209301270000000,  0.790383040000000,  0.129503270000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.790698730000000,  0.290383040000000,  0.370496730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.290698730000000,  0.209616960000000,  0.629503270000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.701743750000000,  0.863745860000000,  0.632880320000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.201743750000000,  0.636254140000000,  0.367119680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.201743750000000,  0.863745860000000,  0.867119680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.701743750000000,  0.636254140000000,  0.132880320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.298256250000000,  0.136254140000000,  0.367119680000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.798256250000000,  0.363745860000000,  0.632880320000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.387387000000000,  0.374064770000000,  0.464264390000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.887387000000000,  0.125935230000000,  0.535735610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.112613000000000,  0.625935230000000,  0.964264390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.612613000000000,  0.874064770000000,  0.035735610000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.612613000000000,  0.625935230000000,  0.535735610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.112613000000000,  0.874064770000000,  0.464264390000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.798256250000000,  0.136254140000000,  0.132880320000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.887387000000000,  0.374064770000000,  0.035735610000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.387387000000000,  0.125935230000000,  0.964264390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.335183820000000,  0.049381600000000,  0.613825620000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.835183820000000,  0.450618400000000,  0.386174380000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.164816180000000,  0.950618400000000,  0.113825620000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.664816180000000,  0.549381600000000,  0.886174380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.664816180000000,  0.950618400000000,  0.386174380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.164816180000000,  0.549381600000000,  0.613825620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.835183820000000,  0.049381600000000,  0.886174380000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.335183820000000,  0.450618400000000,  0.113825620000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.298256250000000,  0.363745860000000,  0.867119680000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.436229950000000,  0.252476920000000,  0.928251890000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.936229950000000,  0.247523080000000,  0.071748110000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.063770050000000,  0.747523080000000,  0.428251890000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.563770050000000,  0.752476920000000,  0.571748110000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.563770050000000,  0.747523080000000,  0.071748110000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.063770050000000,  0.752476920000000,  0.928251890000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.936229950000000,  0.252476920000000,  0.571748110000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.436229950000000,  0.247523080000000,  0.428251890000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 41    coordinates: [  0.422913070000000,  0.322135030000000,  0.675964940000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.577086930000000,  0.822135030000000,  0.824035060000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 43    coordinates: [  0.077086930000000,  0.677864970000000,  0.175964940000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.077086930000000,  0.822135030000000,  0.675964940000000 ]    mass: 22.989769    reduced_to: 44  - symbol: Na # 45    coordinates: [  0.577086930000000,  0.677864970000000,  0.324035060000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.422913070000000,  0.177864970000000,  0.175964940000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 47    coordinates: [  0.922913070000000,  0.322135030000000,  0.824035060000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.609110300000000,  0.354280160000000,  0.195199020000000 ]    mass: 22.989769    reduced_to: 48  - symbol: Na # 49    coordinates: [  0.109110300000000,  0.145719840000000,  0.804800980000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.890889700000000,  0.645719840000000,  0.695199020000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.390889700000000,  0.645719840000000,  0.804800980000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.890889700000000,  0.854280160000000,  0.195199020000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 53    coordinates: [  0.109110300000000,  0.354280160000000,  0.304800980000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.609110300000000,  0.145719840000000,  0.695199020000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Na # 55    coordinates: [  0.904298760000000,  0.566935220000000,  0.444118430000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.404298760000000,  0.933064780000000,  0.555881570000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.595701240000000,  0.433064780000000,  0.944118430000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.095701240000000,  0.066935220000000,  0.055881570000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 59    coordinates: [  0.095701240000000,  0.433064780000000,  0.555881570000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.595701240000000,  0.066935220000000,  0.444118430000000 ]    mass: 22.989769    reduced_to: 60  - symbol: Na # 61    coordinates: [  0.404298760000000,  0.566935220000000,  0.055881570000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.904298760000000,  0.933064780000000,  0.944118430000000 ]    mass: 22.989769    reduced_to: 62  - symbol: Na # 63    coordinates: [  0.922913070000000,  0.177864970000000,  0.324035060000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.390889700000000,  0.854280160000000,  0.304800980000000 ]    mass: 22.989769    reduced_to: 64  - symbol: K  # 65    coordinates: [  0.408817300000000,  0.502967430000000,  0.343823200000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.908817300000000,  0.997032570000000,  0.656176800000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 67    coordinates: [  0.091182700000000,  0.497032570000000,  0.843823200000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.591182700000000,  0.002967430000000,  0.156176800000000 ]    mass: 39.098300    reduced_to: 68  - symbol: K  # 69    coordinates: [  0.591182700000000,  0.497032570000000,  0.656176800000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.091182700000000,  0.002967430000000,  0.343823200000000 ]    mass: 39.098300    reduced_to: 70  - symbol: K  # 71    coordinates: [  0.908817300000000,  0.502967430000000,  0.156176800000000 ]    mass: 39.098300    reduced_to: 71  - symbol: K  # 72    coordinates: [  0.408817300000000,  0.997032570000000,  0.843823200000000 ]    mass: 39.098300    reduced_to: 72  - symbol: Ga # 73    coordinates: [  0.700217520000000,  0.371646290000000,  0.462773820000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 74    coordinates: [  0.200217520000000,  0.128353710000000,  0.537226180000000 ]    mass: 69.723000    reduced_to: 74  - symbol: Ga # 75    coordinates: [  0.799782480000000,  0.628353710000000,  0.962773820000000 ]    mass: 69.723000    reduced_to: 75  - symbol: Ga # 76    coordinates: [  0.299782480000000,  0.871646290000000,  0.037226180000000 ]    mass: 69.723000    reduced_to: 76  - symbol: Ga # 77    coordinates: [  0.299782480000000,  0.628353710000000,  0.537226180000000 ]    mass: 69.723000    reduced_to: 77  - symbol: Ga # 78    coordinates: [  0.799782480000000,  0.871646290000000,  0.462773820000000 ]    mass: 69.723000    reduced_to: 78  - symbol: Ga # 79    coordinates: [  0.200217520000000,  0.371646290000000,  0.037226180000000 ]    mass: 69.723000    reduced_to: 79  - symbol: Ga # 80    coordinates: [  0.700217520000000,  0.128353710000000,  0.962773820000000 ]    mass: 69.723000    reduced_to: 80supercell:  lattice:  - [     5.965689940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.733525790000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.517571580000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.290698730000000,  0.290383040000000,  0.129503270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.790698730000000,  0.209616960000000,  0.870496730000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.209301270000000,  0.709616960000000,  0.629503270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.709301270000000,  0.790383040000000,  0.370496730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.709301270000000,  0.709616960000000,  0.870496730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.209301270000000,  0.790383040000000,  0.129503270000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.790698730000000,  0.290383040000000,  0.370496730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.290698730000000,  0.209616960000000,  0.629503270000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.701743750000000,  0.863745860000000,  0.632880320000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.201743750000000,  0.636254140000000,  0.367119680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.201743750000000,  0.863745860000000,  0.867119680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.701743750000000,  0.636254140000000,  0.132880320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.298256250000000,  0.136254140000000,  0.367119680000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.798256250000000,  0.363745860000000,  0.632880320000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.387387000000000,  0.374064770000000,  0.464264390000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.887387000000000,  0.125935230000000,  0.535735610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.112613000000000,  0.625935230000000,  0.964264390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.612613000000000,  0.874064770000000,  0.035735610000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.612613000000000,  0.625935230000000,  0.535735610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.112613000000000,  0.874064770000000,  0.464264390000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.798256250000000,  0.136254140000000,  0.132880320000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.887387000000000,  0.374064770000000,  0.035735610000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.387387000000000,  0.125935230000000,  0.964264390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.335183820000000,  0.049381600000000,  0.613825620000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.835183820000000,  0.450618400000000,  0.386174380000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.164816180000000,  0.950618400000000,  0.113825620000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.664816180000000,  0.549381600000000,  0.886174380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.664816180000000,  0.950618400000000,  0.386174380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.164816180000000,  0.549381600000000,  0.613825620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.835183820000000,  0.049381600000000,  0.886174380000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.335183820000000,  0.450618400000000,  0.113825620000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.298256250000000,  0.363745860000000,  0.867119680000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.436229950000000,  0.252476920000000,  0.928251890000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.936229950000000,  0.247523080000000,  0.071748110000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.063770050000000,  0.747523080000000,  0.428251890000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.563770050000000,  0.752476920000000,  0.571748110000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.563770050000000,  0.747523080000000,  0.071748110000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.063770050000000,  0.752476920000000,  0.928251890000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.936229950000000,  0.252476920000000,  0.571748110000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.436229950000000,  0.247523080000000,  0.428251890000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 41    coordinates: [  0.422913070000000,  0.322135030000000,  0.675964940000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.577086930000000,  0.822135030000000,  0.824035060000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 43    coordinates: [  0.077086930000000,  0.677864970000000,  0.175964940000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.077086930000000,  0.822135030000000,  0.675964940000000 ]    mass: 22.989769    reduced_to: 44  - symbol: Na # 45    coordinates: [  0.577086930000000,  0.677864970000000,  0.324035060000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.422913070000000,  0.177864970000000,  0.175964940000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 47    coordinates: [  0.922913070000000,  0.322135030000000,  0.824035060000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.609110300000000,  0.354280160000000,  0.195199020000000 ]    mass: 22.989769    reduced_to: 48  - symbol: Na # 49    coordinates: [  0.109110300000000,  0.145719840000000,  0.804800980000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.890889700000000,  0.645719840000000,  0.695199020000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.390889700000000,  0.645719840000000,  0.804800980000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.890889700000000,  0.854280160000000,  0.195199020000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 53    coordinates: [  0.109110300000000,  0.354280160000000,  0.304800980000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.609110300000000,  0.145719840000000,  0.695199020000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Na # 55    coordinates: [  0.904298760000000,  0.566935220000000,  0.444118430000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.404298760000000,  0.933064780000000,  0.555881570000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.595701240000000,  0.433064780000000,  0.944118430000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.095701240000000,  0.066935220000000,  0.055881570000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 59    coordinates: [  0.095701240000000,  0.433064780000000,  0.555881570000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.595701240000000,  0.066935220000000,  0.444118430000000 ]    mass: 22.989769    reduced_to: 60  - symbol: Na # 61    coordinates: [  0.404298760000000,  0.566935220000000,  0.055881570000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.904298760000000,  0.933064780000000,  0.944118430000000 ]    mass: 22.989769    reduced_to: 62  - symbol: Na # 63    coordinates: [  0.922913070000000,  0.177864970000000,  0.324035060000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.390889700000000,  0.854280160000000,  0.304800980000000 ]    mass: 22.989769    reduced_to: 64  - symbol: K  # 65    coordinates: [  0.408817300000000,  0.502967430000000,  0.343823200000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.908817300000000,  0.997032570000000,  0.656176800000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 67    coordinates: [  0.091182700000000,  0.497032570000000,  0.843823200000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.591182700000000,  0.002967430000000,  0.156176800000000 ]    mass: 39.098300    reduced_to: 68  - symbol: K  # 69    coordinates: [  0.591182700000000,  0.497032570000000,  0.656176800000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.091182700000000,  0.002967430000000,  0.343823200000000 ]    mass: 39.098300    reduced_to: 70  - symbol: K  # 71    coordinates: [  0.908817300000000,  0.502967430000000,  0.156176800000000 ]    mass: 39.098300    reduced_to: 71  - symbol: K  # 72    coordinates: [  0.408817300000000,  0.997032570000000,  0.843823200000000 ]    mass: 39.098300    reduced_to: 72  - symbol: Ga # 73    coordinates: [  0.700217520000000,  0.371646290000000,  0.462773820000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 74    coordinates: [  0.200217520000000,  0.128353710000000,  0.537226180000000 ]    mass: 69.723000    reduced_to: 74  - symbol: Ga # 75    coordinates: [  0.799782480000000,  0.628353710000000,  0.962773820000000 ]    mass: 69.723000    reduced_to: 75  - symbol: Ga # 76    coordinates: [  0.299782480000000,  0.871646290000000,  0.037226180000000 ]    mass: 69.723000    reduced_to: 76  - symbol: Ga # 77    coordinates: [  0.299782480000000,  0.628353710000000,  0.537226180000000 ]    mass: 69.723000    reduced_to: 77  - symbol: Ga # 78    coordinates: [  0.799782480000000,  0.871646290000000,  0.462773820000000 ]    mass: 69.723000    reduced_to: 78  - symbol: Ga # 79    coordinates: [  0.200217520000000,  0.371646290000000,  0.037226180000000 ]    mass: 69.723000    reduced_to: 79  - symbol: Ga # 80    coordinates: [  0.700217520000000,  0.128353710000000,  0.962773820000000 ]    mass: 69.723000    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0605774800000000,  0.0240850800000000, -0.0196310600000000 ]  - [   0.0020411100000000,  0.0010293800000000, -0.0004401200000000 ]  - [   0.0000215400000000,  0.0004192900000000,  0.0005591000000000 ]  - [  -0.0000090900000000, -0.0007508400000000, -0.0005703300000000 ]  - [   0.0000192300000000,  0.0002228500000000, -0.0004744200000000 ]  - [  -0.0000102300000000, -0.0007981600000000,  0.0005511500000000 ]  - [   0.0041720200000000, -0.0003026600000000, -0.0002259500000000 ]  - [  -0.0000304900000000,  0.0006700900000000,  0.0006123900000000 ]  - [  -0.0000062800000000, -0.0003229100000000,  0.0003507100000000 ]  - 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