# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c42e8722-fef5-48c5-951d-241d8caeba6b/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 Ba2GeO4 / Pna2_1 (33) / materials id 780263](https://mdr.nims.go.jp/datasets/111a05b9-bae0-4d9f-b851-e856d1e82020)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    22.750058190000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.399243850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.016629260000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.999740650000000,  0.197614510000000,  0.216788350000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.000259350000000,  0.802385490000000,  0.716788350000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.052296680000000,  0.420873810000000,  0.719987350000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.112981670000000,  0.917445800000000,  0.239722940000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.167491380000000,  0.695798470000000,  0.750479300000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.166214000000000,  0.301934580000000,  0.259574230000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.218633320000000,  0.079938490000000,  0.758047720000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.281366680000000,  0.579938490000000,  0.258047720000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.333786000000000,  0.801934580000000,  0.759574230000000 ]    mass: 137.327000  - symbol: Ba # 10    coordinates: [  0.332508620000000,  0.195798470000000,  0.250479300000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.387018330000000,  0.417445800000000,  0.739722940000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.447703320000000,  0.920873810000000,  0.219987350000000 ]    mass: 137.327000  - symbol: Ba # 13    coordinates: [  0.499740650000000,  0.302385490000000,  0.216788350000000 ]    mass: 137.327000  - symbol: Ba # 14    coordinates: [  0.500259350000000,  0.697614510000000,  0.716788350000000 ]    mass: 137.327000  - symbol: Ba # 15    coordinates: [  0.552296680000000,  0.079126190000000,  0.719987350000000 ]    mass: 137.327000  - symbol: Ba # 16    coordinates: [  0.612981670000000,  0.582554200000000,  0.239722940000000 ]    mass: 137.327000  - symbol: Ba # 17    coordinates: [  0.667491380000000,  0.804201530000000,  0.750479300000000 ]    mass: 137.327000  - symbol: Ba # 18    coordinates: [  0.666214000000000,  0.198065420000000,  0.259574230000000 ]    mass: 137.327000  - symbol: Ba # 19    coordinates: [  0.718633320000000,  0.420061510000000,  0.758047720000000 ]    mass: 137.327000  - symbol: Ba # 20    coordinates: [  0.781366680000000,  0.920061510000000,  0.258047720000000 ]    mass: 137.327000  - symbol: Ba # 21    coordinates: [  0.833786000000000,  0.698065420000000,  0.759574230000000 ]    mass: 137.327000  - symbol: Ba # 22    coordinates: [  0.832508620000000,  0.304201530000000,  0.250479300000000 ]    mass: 137.327000  - symbol: Ba # 23    coordinates: [  0.887018330000000,  0.082554200000000,  0.739722940000000 ]    mass: 137.327000  - symbol: Ba # 24    coordinates: [  0.947703320000000,  0.579126190000000,  0.219987350000000 ]    mass: 137.327000  - symbol: Ge # 25    coordinates: [  0.073227170000000,  0.081699880000000,  0.747075280000000 ]    mass: 72.640000  - symbol: Ge # 26    coordinates: [  0.093835860000000,  0.582031300000000,  0.226239470000000 ]    mass: 72.640000  - symbol: Ge # 27    coordinates: [  0.240517760000000,  0.416158870000000,  0.749319180000000 ]    mass: 72.640000  - symbol: Ge # 28    coordinates: [  0.259482240000000,  0.916158870000000,  0.249319180000000 ]    mass: 72.640000  - symbol: Ge # 29    coordinates: [  0.406164140000000,  0.082031300000000,  0.726239470000000 ]    mass: 72.640000  - symbol: Ge # 30    coordinates: [  0.426772830000000,  0.581699880000000,  0.247075280000000 ]    mass: 72.640000  - symbol: Ge # 31    coordinates: [  0.573227170000000,  0.418300120000000,  0.747075280000000 ]    mass: 72.640000  - symbol: Ge # 32    coordinates: [  0.593835860000000,  0.917968700000000,  0.226239470000000 ]    mass: 72.640000  - symbol: Ge # 33    coordinates: [  0.740517760000000,  0.083841130000000,  0.749319180000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.759482240000000,  0.583841130000000,  0.249319180000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.906164140000000,  0.417968700000000,  0.726239470000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.926772830000000,  0.918300120000000,  0.247075280000000 ]    mass: 72.640000  - symbol: O  # 37    coordinates: [  0.002032630000000,  0.936146650000000,  0.305327000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.058132720000000,  0.429787910000000,  0.198670390000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.067168760000000,  0.682385500000000,  0.011360790000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.070721820000000,  0.645121410000000,  0.484608480000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.087385340000000,  0.187138880000000,  0.524553140000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.107505330000000,  0.139994350000000,  0.993632830000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.108570860000000,  0.931688300000000,  0.691922240000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.164483190000000,  0.430847920000000,  0.704113070000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.170298200000000,  0.567643120000000,  0.201789350000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.224411000000000,  0.066685640000000,  0.303489670000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.227131620000000,  0.860682970000000,  0.998002100000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.242751310000000,  0.808797880000000,  0.467099170000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.257248690000000,  0.308797880000000,  0.967099170000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.272868380000000,  0.360682970000000,  0.498002100000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.275589000000000,  0.566685640000000,  0.803489670000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.329701800000000,  0.067643120000000,  0.701789350000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.335516810000000,  0.930847920000000,  0.204113070000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.391429140000000,  0.431688300000000,  0.191922240000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.392494670000000,  0.639994350000000,  0.493632830000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.412614660000000,  0.687138880000000,  0.024553140000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.429278180000000,  0.145121410000000,  0.984608480000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.432831240000000,  0.182385500000000,  0.511360790000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.441867280000000,  0.929787910000000,  0.698670390000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.497967370000000,  0.436146650000000,  0.805327000000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.502032630000000,  0.563853350000000,  0.305327000000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.558132720000000,  0.070212090000000,  0.198670390000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.567168760000000,  0.817614500000000,  0.011360790000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.570721820000000,  0.854878590000000,  0.484608480000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.587385340000000,  0.312861120000000,  0.524553140000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.607505330000000,  0.360005650000000,  0.993632830000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.608570860000000,  0.568311700000000,  0.691922240000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.664483190000000,  0.069152080000000,  0.704113070000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.670298200000000,  0.932356880000000,  0.201789350000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.724411000000000,  0.433314360000000,  0.303489670000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.727131620000000,  0.639317030000000,  0.998002100000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.742751310000000,  0.691202120000000,  0.467099170000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.757248690000000,  0.191202120000000,  0.967099170000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.772868380000000,  0.139317030000000,  0.498002100000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.775589000000000,  0.933314360000000,  0.803489670000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.829701800000000,  0.432356880000000,  0.701789350000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.835516810000000,  0.569152080000000,  0.204113070000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.891429140000000,  0.068311700000000,  0.191922240000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.892494670000000,  0.860005650000000,  0.493632830000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.912614660000000,  0.812861120000000,  0.024553140000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.929278180000000,  0.354878590000000,  0.984608480000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.932831240000000,  0.317614500000000,  0.511360790000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.941867280000000,  0.570212090000000,  0.698670390000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.997967370000000,  0.063853350000000,  0.805327000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.043955931525466,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.096160837693983,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.166206019481413 ] # c*unit_cell:  lattice:  - [    22.750058190000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.399243850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.016629260000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.999740650000000,  0.197614510000000,  0.216788350000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000259350000000,  0.802385490000000,  0.716788350000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.052296680000000,  0.420873810000000,  0.719987350000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.112981670000000,  0.917445800000000,  0.239722940000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.167491380000000,  0.695798470000000,  0.750479300000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.166214000000000,  0.301934580000000,  0.259574230000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.218633320000000,  0.079938490000000,  0.758047720000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.281366680000000,  0.579938490000000,  0.258047720000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.333786000000000,  0.801934580000000,  0.759574230000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.332508620000000,  0.195798470000000,  0.250479300000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.387018330000000,  0.417445800000000,  0.739722940000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.447703320000000,  0.920873810000000,  0.219987350000000 ]    mass: 137.327000    reduced_to: 12  - symbol: Ba # 13    coordinates: [  0.499740650000000,  0.302385490000000,  0.216788350000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.500259350000000,  0.697614510000000,  0.716788350000000 ]    mass: 137.327000    reduced_to: 14  - symbol: Ba # 15    coordinates: [  0.552296680000000,  0.079126190000000,  0.719987350000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.612981670000000,  0.582554200000000,  0.239722940000000 ]    mass: 137.327000    reduced_to: 16  - symbol: Ba # 17    coordinates: [  0.667491380000000,  0.804201530000000,  0.750479300000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.666214000000000,  0.198065420000000,  0.259574230000000 ]    mass: 137.327000    reduced_to: 18  - symbol: Ba # 19    coordinates: [  0.718633320000000,  0.420061510000000,  0.758047720000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.781366680000000,  0.920061510000000,  0.258047720000000 ]    mass: 137.327000    reduced_to: 20  - symbol: Ba # 21    coordinates: [  0.833786000000000,  0.698065420000000,  0.759574230000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.832508620000000,  0.304201530000000,  0.250479300000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 23    coordinates: [  0.887018330000000,  0.082554200000000,  0.739722940000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 24    coordinates: [  0.947703320000000,  0.579126190000000,  0.219987350000000 ]    mass: 137.327000    reduced_to: 24  - symbol: Ge # 25    coordinates: [  0.073227170000000,  0.081699880000000,  0.747075280000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.093835860000000,  0.582031300000000,  0.226239470000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.240517760000000,  0.416158870000000,  0.749319180000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.259482240000000,  0.916158870000000,  0.249319180000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.406164140000000,  0.082031300000000,  0.726239470000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.426772830000000,  0.581699880000000,  0.247075280000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.573227170000000,  0.418300120000000,  0.747075280000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.593835860000000,  0.917968700000000,  0.226239470000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.740517760000000,  0.083841130000000,  0.749319180000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.759482240000000,  0.583841130000000,  0.249319180000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.906164140000000,  0.417968700000000,  0.726239470000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.926772830000000,  0.918300120000000,  0.247075280000000 ]    mass: 72.640000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.002032630000000,  0.936146650000000,  0.305327000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.058132720000000,  0.429787910000000,  0.198670390000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.067168760000000,  0.682385500000000,  0.011360790000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.070721820000000,  0.645121410000000,  0.484608480000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.087385340000000,  0.187138880000000,  0.524553140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.107505330000000,  0.139994350000000,  0.993632830000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.108570860000000,  0.931688300000000,  0.691922240000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.164483190000000,  0.430847920000000,  0.704113070000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.170298200000000,  0.567643120000000,  0.201789350000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.224411000000000,  0.066685640000000,  0.303489670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.227131620000000,  0.860682970000000,  0.998002100000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.242751310000000,  0.808797880000000,  0.467099170000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.257248690000000,  0.308797880000000,  0.967099170000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.272868380000000,  0.360682970000000,  0.498002100000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.275589000000000,  0.566685640000000,  0.803489670000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.329701800000000,  0.067643120000000,  0.701789350000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.335516810000000,  0.930847920000000,  0.204113070000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.391429140000000,  0.431688300000000,  0.191922240000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.392494670000000,  0.639994350000000,  0.493632830000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.412614660000000,  0.687138880000000,  0.024553140000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.429278180000000,  0.145121410000000,  0.984608480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.432831240000000,  0.182385500000000,  0.511360790000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.441867280000000,  0.929787910000000,  0.698670390000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.497967370000000,  0.436146650000000,  0.805327000000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.502032630000000,  0.563853350000000,  0.305327000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.558132720000000,  0.070212090000000,  0.198670390000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.567168760000000,  0.817614500000000,  0.011360790000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.570721820000000,  0.854878590000000,  0.484608480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.587385340000000,  0.312861120000000,  0.524553140000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.607505330000000,  0.360005650000000,  0.993632830000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.608570860000000,  0.568311700000000,  0.691922240000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.664483190000000,  0.069152080000000,  0.704113070000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.670298200000000,  0.932356880000000,  0.201789350000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.724411000000000,  0.433314360000000,  0.303489670000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.727131620000000,  0.639317030000000,  0.998002100000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.742751310000000,  0.691202120000000,  0.467099170000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.757248690000000,  0.191202120000000,  0.967099170000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.772868380000000,  0.139317030000000,  0.498002100000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.775589000000000,  0.933314360000000,  0.803489670000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.829701800000000,  0.432356880000000,  0.701789350000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.835516810000000,  0.569152080000000,  0.204113070000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.891429140000000,  0.068311700000000,  0.191922240000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.892494670000000,  0.860005650000000,  0.493632830000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.912614660000000,  0.812861120000000,  0.024553140000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.929278180000000,  0.354878590000000,  0.984608480000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.932831240000000,  0.317614500000000,  0.511360790000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.941867280000000,  0.570212090000000,  0.698670390000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.997967370000000,  0.063853350000000,  0.805327000000000 ]    mass: 15.999400    reduced_to: 84supercell:  lattice:  - [    22.750058190000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.399243850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.016629260000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.999740650000000,  0.197614510000000,  0.216788350000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000259350000000,  0.802385490000000,  0.716788350000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.052296680000000,  0.420873810000000,  0.719987350000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.112981670000000,  0.917445800000000,  0.239722940000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.167491380000000,  0.695798470000000,  0.750479300000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.166214000000000,  0.301934580000000,  0.259574230000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.218633320000000,  0.079938490000000,  0.758047720000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.281366680000000,  0.579938490000000,  0.258047720000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.333786000000000,  0.801934580000000,  0.759574230000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.332508620000000,  0.195798470000000,  0.250479300000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.387018330000000,  0.417445800000000,  0.739722940000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.447703320000000,  0.920873810000000,  0.219987350000000 ]    mass: 137.327000    reduced_to: 12  - symbol: Ba # 13    coordinates: [  0.499740650000000,  0.302385490000000,  0.216788350000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.500259350000000,  0.697614510000000,  0.716788350000000 ]    mass: 137.327000    reduced_to: 14  - symbol: Ba # 15    coordinates: [  0.552296680000000,  0.079126190000000,  0.719987350000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.612981670000000,  0.582554200000000,  0.239722940000000 ]    mass: 137.327000    reduced_to: 16  - symbol: Ba # 17    coordinates: [  0.667491380000000,  0.804201530000000,  0.750479300000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.666214000000000,  0.198065420000000,  0.259574230000000 ]    mass: 137.327000    reduced_to: 18  - symbol: Ba # 19    coordinates: [  0.718633320000000,  0.420061510000000,  0.758047720000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.781366680000000,  0.920061510000000,  0.258047720000000 ]    mass: 137.327000    reduced_to: 20  - symbol: Ba # 21    coordinates: [  0.833786000000000,  0.698065420000000,  0.759574230000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.832508620000000,  0.304201530000000,  0.250479300000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 23    coordinates: [  0.887018330000000,  0.082554200000000,  0.739722940000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 24    coordinates: [  0.947703320000000,  0.579126190000000,  0.219987350000000 ]    mass: 137.327000    reduced_to: 24  - symbol: Ge # 25    coordinates: [  0.073227170000000,  0.081699880000000,  0.747075280000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.093835860000000,  0.582031300000000,  0.226239470000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.240517760000000,  0.416158870000000,  0.749319180000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.259482240000000,  0.916158870000000,  0.249319180000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.406164140000000,  0.082031300000000,  0.726239470000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.426772830000000,  0.581699880000000,  0.247075280000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.573227170000000,  0.418300120000000,  0.747075280000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.593835860000000,  0.917968700000000,  0.226239470000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.740517760000000,  0.083841130000000,  0.749319180000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.759482240000000,  0.583841130000000,  0.249319180000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.906164140000000,  0.417968700000000,  0.726239470000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.926772830000000,  0.918300120000000,  0.247075280000000 ]    mass: 72.640000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.002032630000000,  0.936146650000000,  0.305327000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.058132720000000,  0.429787910000000,  0.198670390000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.067168760000000,  0.682385500000000,  0.011360790000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.070721820000000,  0.645121410000000,  0.484608480000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.087385340000000,  0.187138880000000,  0.524553140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.107505330000000,  0.139994350000000,  0.993632830000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.108570860000000,  0.931688300000000,  0.691922240000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.164483190000000,  0.430847920000000,  0.704113070000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.170298200000000,  0.567643120000000,  0.201789350000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.224411000000000,  0.066685640000000,  0.303489670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.227131620000000,  0.860682970000000,  0.998002100000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.242751310000000,  0.808797880000000,  0.467099170000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.257248690000000,  0.308797880000000,  0.967099170000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.272868380000000,  0.360682970000000,  0.498002100000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.275589000000000,  0.566685640000000,  0.803489670000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.329701800000000,  0.067643120000000,  0.701789350000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.335516810000000,  0.930847920000000,  0.204113070000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.391429140000000,  0.431688300000000,  0.191922240000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.392494670000000,  0.639994350000000,  0.493632830000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.412614660000000,  0.687138880000000,  0.024553140000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.429278180000000,  0.145121410000000,  0.984608480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.432831240000000,  0.182385500000000,  0.511360790000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.441867280000000,  0.929787910000000,  0.698670390000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.497967370000000,  0.436146650000000,  0.805327000000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.502032630000000,  0.563853350000000,  0.305327000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.558132720000000,  0.070212090000000,  0.198670390000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.567168760000000,  0.817614500000000,  0.011360790000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.570721820000000,  0.854878590000000,  0.484608480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.587385340000000,  0.312861120000000,  0.524553140000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.607505330000000,  0.360005650000000,  0.993632830000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.608570860000000,  0.568311700000000,  0.691922240000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.664483190000000,  0.069152080000000,  0.704113070000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.670298200000000,  0.932356880000000,  0.201789350000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.724411000000000,  0.433314360000000,  0.303489670000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.727131620000000,  0.639317030000000,  0.998002100000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.742751310000000,  0.691202120000000,  0.467099170000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.757248690000000,  0.191202120000000,  0.967099170000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.772868380000000,  0.139317030000000,  0.498002100000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.775589000000000,  0.933314360000000,  0.803489670000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.829701800000000,  0.432356880000000,  0.701789350000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.835516810000000,  0.569152080000000,  0.204113070000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.891429140000000,  0.068311700000000,  0.191922240000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.892494670000000,  0.860005650000000,  0.493632830000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.912614660000000,  0.812861120000000,  0.024553140000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.929278180000000,  0.354878590000000,  0.984608480000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.932831240000000,  0.317614500000000,  0.511360790000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.941867280000000,  0.570212090000000,  0.698670390000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.997967370000000,  0.063853350000000,  0.805327000000000 ]    mass: 15.999400    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0840193300000000,  0.0027083000000000, -0.0036401200000000 ]  - [  -0.0074143400000000, -0.0007817900000000,  0.0002498600000000 ]  - [  -0.0094632400000000,  0.0061299100000000,  0.0006095900000000 ]  - 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