# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3dc570f9-6445-454a-874d-a762843bf476/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 Li3Sn2(PO4)3 / P2_1/c (14) / materials id 26701](https://mdr.nims.go.jp/datasets/d8d91288-bcee-4b6b-8221-246725169f23)

## 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:  - [     8.609418910000000,     0.000000000000000,     0.038803600000000 ] # a  - [     0.000000000000000,     8.798932570000000,     0.000000000000000 ] # b  - [    -8.196150110000000,     0.000000000000000,    12.905392510000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.603390780000000,  0.110172230000000,  0.687798490000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.600318070000000,  0.725896450000000,  0.748177690000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.979631280000000,  0.774490160000000,  0.163445620000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.020368720000000,  0.274490160000000,  0.336554380000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.399681930000000,  0.225896450000000,  0.751822310000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.396609220000000,  0.610172230000000,  0.812201510000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.603390780000000,  0.389827770000000,  0.187798490000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.600318070000000,  0.774103550000000,  0.248177690000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.979631280000000,  0.725509840000000,  0.663445620000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.020368720000000,  0.225509840000000,  0.836554380000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.399681930000000,  0.274103550000000,  0.251822310000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.396609220000000,  0.889827770000000,  0.312201510000000 ]    mass: 6.941000  - symbol: O  # 13    coordinates: [  0.407260550000000,  0.871266840000000,  0.443496160000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.801305330000000,  0.846423990000000,  0.854079530000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.559964200000000,  0.717452260000000,  0.611614420000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.092060850000000,  0.553233070000000,  0.163732210000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.459742890000000,  0.375596860000000,  0.552680980000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.166141980000000,  0.008208140000000,  0.276153380000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.658073160000000,  0.264830560000000,  0.787155780000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.833922710000000,  0.368204840000000,  0.968437170000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.921573520000000,  0.982361430000000,  0.095212400000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.608282710000000,  0.539257040000000,  0.816404890000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.248243800000000,  0.162334290000000,  0.451500270000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.964669350000000,  0.242635430000000,  0.185793300000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.035330650000000,  0.742635430000000,  0.314206700000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.391717290000000,  0.039257040000000,  0.683595110000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.751756200000000,  0.662334290000000,  0.048499730000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.078426480000000,  0.482361430000000,  0.404787600000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.166077290000000,  0.868204840000000,  0.531562830000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.341926840000000,  0.764830560000000,  0.712844220000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.833858020000000,  0.508208140000000,  0.223846620000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.540257110000000,  0.875596860000000,  0.947319020000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.440035800000000,  0.217452260000000,  0.888385580000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.907939150000000,  0.053233070000000,  0.336267790000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.198694670000000,  0.346423990000000,  0.645920470000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.592739450000000,  0.371266840000000,  0.056503840000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.407260550000000,  0.628733160000000,  0.943496160000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.801305330000000,  0.653576010000000,  0.354079530000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.092060850000000,  0.946766930000000,  0.663732210000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.559964200000000,  0.782547740000000,  0.111614420000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.459742890000000,  0.124403140000000,  0.052680980000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.166141980000000,  0.491791860000000,  0.776153380000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.658073160000000,  0.235169440000000,  0.287155780000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.833922710000000,  0.131795160000000,  0.468437170000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.921573520000000,  0.517638570000000,  0.595212400000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.248243800000000,  0.337665710000000,  0.951500270000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.608282710000000,  0.960742960000000,  0.316404890000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.964669350000000,  0.257364570000000,  0.685793300000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.035330650000000,  0.757364570000000,  0.814206700000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.751756200000000,  0.837665710000000,  0.548499730000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.391717290000000,  0.460742960000000,  0.183595110000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.078426480000000,  0.017638570000000,  0.904787600000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.166077290000000,  0.631795160000000,  0.031562830000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.341926840000000,  0.735169440000000,  0.212844220000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.833858020000000,  0.991791860000000,  0.723846620000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.540257110000000,  0.624403140000000,  0.447319020000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.907939150000000,  0.446766930000000,  0.836267790000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.440035800000000,  0.282547740000000,  0.388385580000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.198694670000000,  0.153576010000000,  0.145920470000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.592739450000000,  0.128733160000000,  0.556503840000000 ]    mass: 15.999400  - symbol: P  # 61    coordinates: [  0.434707100000000,  0.241148140000000,  0.482886120000000 ]    mass: 30.973762  - symbol: P  # 62    coordinates: [  0.743683690000000,  0.408892450000000,  0.850346070000000 ]    mass: 30.973762  - symbol: P  # 63    coordinates: [  0.060088800000000,  0.099497280000000,  0.172774990000000 ]    mass: 30.973762  - symbol: P  # 64    coordinates: [  0.256316310000000,  0.908892450000000,  0.649653930000000 ]    mass: 30.973762  - symbol: P  # 65    coordinates: [  0.939911200000000,  0.599497280000000,  0.327225010000000 ]    mass: 30.973762  - symbol: P  # 66    coordinates: [  0.565292900000000,  0.741148140000000,  0.017113880000000 ]    mass: 30.973762  - symbol: P  # 67    coordinates: [  0.434707100000000,  0.258851860000000,  0.982886120000000 ]    mass: 30.973762  - symbol: P  # 68    coordinates: [  0.060088800000000,  0.400502720000000,  0.672774990000000 ]    mass: 30.973762  - symbol: P  # 69    coordinates: [  0.743683690000000,  0.091107550000000,  0.350346070000000 ]    mass: 30.973762  - symbol: P  # 70    coordinates: [  0.939911200000000,  0.900502720000000,  0.827225010000000 ]    mass: 30.973762  - symbol: P  # 71    coordinates: [  0.256316310000000,  0.591107550000000,  0.149653930000000 ]    mass: 30.973762  - symbol: P  # 72    coordinates: [  0.565292900000000,  0.758851860000000,  0.517113880000000 ]    mass: 30.973762  - symbol: Sn # 73    coordinates: [  0.703843250000000,  0.032935020000000,  0.928967520000000 ]    mass: 118.710000  - symbol: Sn # 74    coordinates: [  0.152478810000000,  0.943302480000000,  0.403405390000000 ]    mass: 118.710000  - symbol: Sn # 75    coordinates: [  0.847521190000000,  0.443302480000000,  0.096594610000000 ]    mass: 118.710000  - symbol: Sn # 76    coordinates: [  0.296156750000000,  0.532935020000000,  0.571032480000000 ]    mass: 118.710000  - symbol: Sn # 77    coordinates: [  0.703843250000000,  0.467064980000000,  0.428967520000000 ]    mass: 118.710000  - symbol: Sn # 78    coordinates: [  0.152478810000000,  0.556697520000000,  0.903405390000000 ]    mass: 118.710000  - symbol: Sn # 79    coordinates: [  0.847521190000000,  0.056697520000000,  0.596594610000000 ]    mass: 118.710000  - symbol: Sn # 80    coordinates: [  0.296156750000000,  0.967064980000000,  0.071032480000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.115820328584362,     0.000000000000000,     0.073556910270756 ] # a*  - [     0.000000000000000,     0.113650149270322,     0.000000000000000 ] # b*  - [    -0.000348245564695,     0.000000000000000,     0.077265819408744 ] # c*unit_cell:  lattice:  - [     8.609418910000000,     0.000000000000000,     0.038803600000000 ] # a  - [     0.000000000000000,     8.798932570000000,     0.000000000000000 ] # b  - [    -8.196150110000000,     0.000000000000000,    12.905392510000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.603390780000000,  0.110172230000000,  0.687798490000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.600318070000000,  0.725896450000000,  0.748177690000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.979631280000000,  0.774490160000000,  0.163445620000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.020368720000000,  0.274490160000000,  0.336554380000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.399681930000000,  0.225896450000000,  0.751822310000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.396609220000000,  0.610172230000000,  0.812201510000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.603390780000000,  0.389827770000000,  0.187798490000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.600318070000000,  0.774103550000000,  0.248177690000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.979631280000000,  0.725509840000000,  0.663445620000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.020368720000000,  0.225509840000000,  0.836554380000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.399681930000000,  0.274103550000000,  0.251822310000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.396609220000000,  0.889827770000000,  0.312201510000000 ]    mass: 6.941000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.407260550000000,  0.871266840000000,  0.443496160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.801305330000000,  0.846423990000000,  0.854079530000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.559964200000000,  0.717452260000000,  0.611614420000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.092060850000000,  0.553233070000000,  0.163732210000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.459742890000000,  0.375596860000000,  0.552680980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.166141980000000,  0.008208140000000,  0.276153380000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.658073160000000,  0.264830560000000,  0.787155780000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.833922710000000,  0.368204840000000,  0.968437170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.921573520000000,  0.982361430000000,  0.095212400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.608282710000000,  0.539257040000000,  0.816404890000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.248243800000000,  0.162334290000000,  0.451500270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.964669350000000,  0.242635430000000,  0.185793300000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.035330650000000,  0.742635430000000,  0.314206700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.391717290000000,  0.039257040000000,  0.683595110000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.751756200000000,  0.662334290000000,  0.048499730000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.078426480000000,  0.482361430000000,  0.404787600000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.166077290000000,  0.868204840000000,  0.531562830000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.341926840000000,  0.764830560000000,  0.712844220000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.833858020000000,  0.508208140000000,  0.223846620000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.540257110000000,  0.875596860000000,  0.947319020000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.440035800000000,  0.217452260000000,  0.888385580000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.907939150000000,  0.053233070000000,  0.336267790000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.198694670000000,  0.346423990000000,  0.645920470000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.592739450000000,  0.371266840000000,  0.056503840000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.407260550000000,  0.628733160000000,  0.943496160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.801305330000000,  0.653576010000000,  0.354079530000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.092060850000000,  0.946766930000000,  0.663732210000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.559964200000000,  0.782547740000000,  0.111614420000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.459742890000000,  0.124403140000000,  0.052680980000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.166141980000000,  0.491791860000000,  0.776153380000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.658073160000000,  0.235169440000000,  0.287155780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.833922710000000,  0.131795160000000,  0.468437170000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.921573520000000,  0.517638570000000,  0.595212400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.248243800000000,  0.337665710000000,  0.951500270000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.608282710000000,  0.960742960000000,  0.316404890000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.964669350000000,  0.257364570000000,  0.685793300000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.035330650000000,  0.757364570000000,  0.814206700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.751756200000000,  0.837665710000000,  0.548499730000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.391717290000000,  0.460742960000000,  0.183595110000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.078426480000000,  0.017638570000000,  0.904787600000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.166077290000000,  0.631795160000000,  0.031562830000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.341926840000000,  0.735169440000000,  0.212844220000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.833858020000000,  0.991791860000000,  0.723846620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.540257110000000,  0.624403140000000,  0.447319020000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.907939150000000,  0.446766930000000,  0.836267790000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.440035800000000,  0.282547740000000,  0.388385580000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.198694670000000,  0.153576010000000,  0.145920470000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.592739450000000,  0.128733160000000,  0.556503840000000 ]    mass: 15.999400    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.434707100000000,  0.241148140000000,  0.482886120000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.743683690000000,  0.408892450000000,  0.850346070000000 ]    mass: 30.973762    reduced_to: 62  - symbol: P  # 63    coordinates: [  0.060088800000000,  0.099497280000000,  0.172774990000000 ]    mass: 30.973762    reduced_to: 63  - symbol: P  # 64    coordinates: [  0.256316310000000,  0.908892450000000,  0.649653930000000 ]    mass: 30.973762    reduced_to: 64  - 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symbol: Sn # 73    coordinates: [  0.703843250000000,  0.032935020000000,  0.928967520000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 74    coordinates: [  0.152478810000000,  0.943302480000000,  0.403405390000000 ]    mass: 118.710000    reduced_to: 74  - symbol: Sn # 75    coordinates: [  0.847521190000000,  0.443302480000000,  0.096594610000000 ]    mass: 118.710000    reduced_to: 75  - symbol: Sn # 76    coordinates: [  0.296156750000000,  0.532935020000000,  0.571032480000000 ]    mass: 118.710000    reduced_to: 76  - symbol: Sn # 77    coordinates: [  0.703843250000000,  0.467064980000000,  0.428967520000000 ]    mass: 118.710000    reduced_to: 77  - symbol: Sn # 78    coordinates: [  0.152478810000000,  0.556697520000000,  0.903405390000000 ]    mass: 118.710000    reduced_to: 78  - symbol: Sn # 79    coordinates: [  0.847521190000000,  0.056697520000000,  0.596594610000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 80    coordinates: [  0.296156750000000,  0.967064980000000,  0.071032480000000 ]    mass: 118.710000    reduced_to: 80supercell:  lattice:  - [     8.609418910000000,     0.000000000000000,     0.038803600000000 ] # a  - [     0.000000000000000,     8.798932570000000,     0.000000000000000 ] # b  - [    -8.196150110000000,     0.000000000000000,    12.905392510000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.603390780000000,  0.110172230000000,  0.687798490000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.600318070000000,  0.725896450000000,  0.748177690000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.979631280000000,  0.774490160000000,  0.163445620000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.020368720000000,  0.274490160000000,  0.336554380000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.399681930000000,  0.225896450000000,  0.751822310000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.396609220000000,  0.610172230000000,  0.812201510000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.603390780000000,  0.389827770000000,  0.187798490000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.600318070000000,  0.774103550000000,  0.248177690000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.979631280000000,  0.725509840000000,  0.663445620000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.020368720000000,  0.225509840000000,  0.836554380000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.399681930000000,  0.274103550000000,  0.251822310000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.396609220000000,  0.889827770000000,  0.312201510000000 ]    mass: 6.941000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.407260550000000,  0.871266840000000,  0.443496160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.801305330000000,  0.846423990000000,  0.854079530000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.559964200000000,  0.717452260000000,  0.611614420000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.092060850000000,  0.553233070000000,  0.163732210000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.459742890000000,  0.375596860000000,  0.552680980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.166141980000000,  0.008208140000000,  0.276153380000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.658073160000000,  0.264830560000000,  0.787155780000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.833922710000000,  0.368204840000000,  0.968437170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.921573520000000,  0.982361430000000,  0.095212400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.608282710000000,  0.539257040000000,  0.816404890000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.248243800000000,  0.162334290000000,  0.451500270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.964669350000000,  0.242635430000000,  0.185793300000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.035330650000000,  0.742635430000000,  0.314206700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.391717290000000,  0.039257040000000,  0.683595110000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.751756200000000,  0.662334290000000,  0.048499730000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.078426480000000,  0.482361430000000,  0.404787600000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.166077290000000,  0.868204840000000,  0.531562830000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.341926840000000,  0.764830560000000,  0.712844220000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.833858020000000,  0.508208140000000,  0.223846620000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.540257110000000,  0.875596860000000,  0.947319020000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.440035800000000,  0.217452260000000,  0.888385580000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.907939150000000,  0.053233070000000,  0.336267790000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.198694670000000,  0.346423990000000,  0.645920470000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.592739450000000,  0.371266840000000,  0.056503840000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.407260550000000,  0.628733160000000,  0.943496160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.801305330000000,  0.653576010000000,  0.354079530000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.092060850000000,  0.946766930000000,  0.663732210000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.559964200000000,  0.782547740000000,  0.111614420000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.459742890000000,  0.124403140000000,  0.052680980000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.166141980000000,  0.491791860000000,  0.776153380000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.658073160000000,  0.235169440000000,  0.287155780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.833922710000000,  0.131795160000000,  0.468437170000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.921573520000000,  0.517638570000000,  0.595212400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.248243800000000,  0.337665710000000,  0.951500270000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.608282710000000,  0.960742960000000,  0.316404890000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.964669350000000,  0.257364570000000,  0.685793300000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.035330650000000,  0.757364570000000,  0.814206700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.751756200000000,  0.837665710000000,  0.548499730000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.391717290000000,  0.460742960000000,  0.183595110000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.078426480000000,  0.017638570000000,  0.904787600000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.166077290000000,  0.631795160000000,  0.031562830000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.341926840000000,  0.735169440000000,  0.212844220000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.833858020000000,  0.991791860000000,  0.723846620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.540257110000000,  0.624403140000000,  0.447319020000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.907939150000000,  0.446766930000000,  0.836267790000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.440035800000000,  0.282547740000000,  0.388385580000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.198694670000000,  0.153576010000000,  0.145920470000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.592739450000000,  0.128733160000000,  0.556503840000000 ]    mass: 15.999400    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.434707100000000,  0.241148140000000,  0.482886120000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.743683690000000,  0.408892450000000,  0.850346070000000 ]    mass: 30.973762    reduced_to: 62  - symbol: P  # 63    coordinates: [  0.060088800000000,  0.099497280000000,  0.172774990000000 ]    mass: 30.973762    reduced_to: 63  - symbol: P  # 64    coordinates: [  0.256316310000000,  0.908892450000000,  0.649653930000000 ]    mass: 30.973762    reduced_to: 64  - symbol: P  # 65    coordinates: [  0.939911200000000,  0.599497280000000,  0.327225010000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.565292900000000,  0.741148140000000,  0.017113880000000 ]    mass: 30.973762    reduced_to: 66  - symbol: P  # 67    coordinates: [  0.434707100000000,  0.258851860000000,  0.982886120000000 ]    mass: 30.973762    reduced_to: 67  - symbol: P  # 68    coordinates: [  0.060088800000000,  0.400502720000000,  0.672774990000000 ]    mass: 30.973762    reduced_to: 68  - symbol: P  # 69    coordinates: [  0.743683690000000,  0.091107550000000,  0.350346070000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 70    coordinates: [  0.939911200000000,  0.900502720000000,  0.827225010000000 ]    mass: 30.973762    reduced_to: 70  - symbol: P  # 71    coordinates: [  0.256316310000000,  0.591107550000000,  0.149653930000000 ]    mass: 30.973762    reduced_to: 71  - symbol: P  # 72    coordinates: [  0.565292900000000,  0.758851860000000,  0.517113880000000 ]    mass: 30.973762    reduced_to: 72  - symbol: Sn # 73    coordinates: [  0.703843250000000,  0.032935020000000,  0.928967520000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 74    coordinates: [  0.152478810000000,  0.943302480000000,  0.403405390000000 ]    mass: 118.710000    reduced_to: 74  - symbol: Sn # 75    coordinates: [  0.847521190000000,  0.443302480000000,  0.096594610000000 ]    mass: 118.710000    reduced_to: 75  - symbol: Sn # 76    coordinates: [  0.296156750000000,  0.532935020000000,  0.571032480000000 ]    mass: 118.710000    reduced_to: 76  - symbol: Sn # 77    coordinates: [  0.703843250000000,  0.467064980000000,  0.428967520000000 ]    mass: 118.710000    reduced_to: 77  - symbol: Sn # 78    coordinates: [  0.152478810000000,  0.556697520000000,  0.903405390000000 ]    mass: 118.710000    reduced_to: 78  - symbol: Sn # 79    coordinates: [  0.847521190000000,  0.056697520000000,  0.596594610000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 80    coordinates: [  0.296156750000000,  0.967064980000000,  0.071032480000000 ]    mass: 118.710000    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0099998984313346,  0.0000000000000000,  0.0000450706444682 ]  forces:  - [  -0.0590000500000000, -0.0005904900000000,  0.0104528000000000 ]  - [  -0.0013727700000000,  0.0006441600000000, -0.0005265800000000 ]  - [  -0.0000019000000000, -0.0003184900000000,  0.0000720400000000 ]  - [  -0.0000345200000000, -0.0004648100000000,  0.0000450600000000 ]  - [   0.0062906300000000, -0.0044593900000000, -0.0038971600000000 ]  - [   0.0004108400000000,  0.0004412700000000, -0.0001397300000000 ]  - [   0.0000433400000000,  0.0000195500000000, -0.0004193900000000 ]  - [   0.0000865400000000, -0.0001363000000000, -0.0000979700000000 ]  - [   0.0011713900000000,  0.0002478700000000, -0.0001514500000000 ]  - 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