# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/136a2165-085c-47ba-980c-0c7414281bd4/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 Li7SbO6 / R3 (146) / materials id 27453](https://mdr.nims.go.jp/datasets/f8aab715-df40-470b-a0db-e90bff0eecb3)

## 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: "R3"  number: 146  Hall_symbol: "R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.776435506666669,     1.602975786666665,     4.834930546666662 ] # a  - [    -2.776435503333330,     1.602975786666665,     4.834930546666662 ] # b  - [    -0.000000003333331,    -3.205951573333335,     4.834930546666662 ] # c  points:  - symbol: Li # 1    coordinates: [  0.654377630000000,  0.654377630000002,  0.654377630000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.723958670000000,  0.499395580000001,  0.121004880000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.499395580000000,  0.121004880000001,  0.723958670000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.121004880000000,  0.723958670000001,  0.499395580000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.235475030000000,  0.486481350000002,  0.936944530000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.486481340000000,  0.936944540000001,  0.235475030000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.936944530000000,  0.235475040000002,  0.486481340000000 ]    mass: 6.941000  - symbol: O  # 8    coordinates: [  0.076411620000000,  0.376574340000001,  0.798616980000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.881781630000000,  0.643587310000002,  0.233889530000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.643587310000000,  0.233889530000002,  0.881781630000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.798616980000000,  0.076411620000001,  0.376574340000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.376574340000000,  0.798616980000001,  0.076411620000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.233889530000000,  0.881781630000002,  0.643587310000000 ]    mass: 15.999400  - symbol: Sb # 14    coordinates: [  0.001500910000000,  0.001500900000001,  0.001500910000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.180087021326289,     0.103973290022739,     0.068942734567954 ] # a*  - [    -0.180087021326289,     0.103973290397224,     0.068942734567954 ] # b*  - [     0.000000000000000,    -0.207946580419963,     0.068942734567954 ] # c*unit_cell:  lattice:  - [     5.552871010000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.776435500000000,     4.808927360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.504791640000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.654377630000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.275838960000000,  0.327114830000000,  0.448119710000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.051275870000000,  0.724161040000000,  0.448119710000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.672885170000000,  0.948724130000000,  0.448119710000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.682508060000000,  0.616022440000000,  0.552966970000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.933514370000000,  0.317491940000000,  0.552966970000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.383977560000000,  0.066485630000000,  0.552966970000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.987710970000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.942505620000000,  0.660448160000000,  0.781453050000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 10    coordinates: [  0.717942540000000,  0.057494380000000,  0.781453050000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 11    coordinates: [  0.339551840000000,  0.282057460000000,  0.781453050000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 12    coordinates: [  0.349174730000000,  0.949355770000000,  0.886300300000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 13    coordinates: [  0.600181040000000,  0.650825270000000,  0.886300300000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 14    coordinates: [  0.050644230000000,  0.399818960000000,  0.886300300000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.321044300000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.609172290000000,  0.993781500000000,  0.114786380000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 17    coordinates: [  0.384609210000000,  0.390827710000000,  0.114786380000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 18    coordinates: [  0.006218500000000,  0.615390790000000,  0.114786380000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 19    coordinates: [  0.015841400000000,  0.282689100000000,  0.219633640000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 20    coordinates: [  0.266847710000000,  0.984158600000000,  0.219633640000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 21    coordinates: [  0.717310900000000,  0.733152290000000,  0.219633640000000 ]    mass: 6.941000    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.659210640000000,  0.618584000000000,  0.417200980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.295362140000000,  0.352529960000000,  0.586419490000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.057167820000000,  0.704637860000000,  0.586419490000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.381416000000000,  0.040626640000000,  0.417200980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.959373360000000,  0.340789360000000,  0.417200980000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.647470040000000,  0.942832180000000,  0.586419490000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.325877310000000,  0.951917330000000,  0.750534320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.962028800000000,  0.685863290000000,  0.919752820000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 30    coordinates: [  0.723834490000000,  0.037971200000000,  0.919752820000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.048082670000000,  0.373959980000000,  0.750534320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.626040020000000,  0.674122690000000,  0.750534320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.314136710000000,  0.276165510000000,  0.919752820000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.992543970000000,  0.285250660000000,  0.083867650000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.628695470000000,  0.019196630000000,  0.253086150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.390501160000000,  0.371304530000000,  0.253086150000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.714749340000000,  0.707293310000000,  0.083867650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.292706690000000,  0.007456030000000,  0.083867650000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.980803370000000,  0.609498840000000,  0.253086150000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Sb # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.334834240000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.668167570000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.001500910000000 ]    mass: 121.760000    reduced_to: 40supercell:  lattice:  - [     5.552871010000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.776435500000000,     4.808927360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.504791640000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.654377630000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.275838960000000,  0.327114830000000,  0.448119710000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.051275870000000,  0.724161040000000,  0.448119710000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.672885170000000,  0.948724130000000,  0.448119710000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.682508060000000,  0.616022440000000,  0.552966970000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.933514370000000,  0.317491940000000,  0.552966970000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.383977560000000,  0.066485630000000,  0.552966970000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.987710970000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.942505620000000,  0.660448160000000,  0.781453050000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 10    coordinates: [  0.717942540000000,  0.057494380000000,  0.781453050000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 11    coordinates: [  0.339551840000000,  0.282057460000000,  0.781453050000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 12    coordinates: [  0.349174730000000,  0.949355770000000,  0.886300300000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 13    coordinates: [  0.600181040000000,  0.650825270000000,  0.886300300000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 14    coordinates: [  0.050644230000000,  0.399818960000000,  0.886300300000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.321044300000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.609172290000000,  0.993781500000000,  0.114786380000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 17    coordinates: [  0.384609210000000,  0.390827710000000,  0.114786380000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 18    coordinates: [  0.006218500000000,  0.615390790000000,  0.114786380000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 19    coordinates: [  0.015841400000000,  0.282689100000000,  0.219633640000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 20    coordinates: [  0.266847710000000,  0.984158600000000,  0.219633640000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 21    coordinates: [  0.717310900000000,  0.733152290000000,  0.219633640000000 ]    mass: 6.941000    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.659210640000000,  0.618584000000000,  0.417200980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.295362140000000,  0.352529960000000,  0.586419490000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.057167820000000,  0.704637860000000,  0.586419490000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.381416000000000,  0.040626640000000,  0.417200980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.959373360000000,  0.340789360000000,  0.417200980000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.647470040000000,  0.942832180000000,  0.586419490000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.325877310000000,  0.951917330000000,  0.750534320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.962028800000000,  0.685863290000000,  0.919752820000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 30    coordinates: [  0.723834490000000,  0.037971200000000,  0.919752820000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.048082670000000,  0.373959980000000,  0.750534320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.626040020000000,  0.674122690000000,  0.750534320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.314136710000000,  0.276165510000000,  0.919752820000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.992543970000000,  0.285250660000000,  0.083867650000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.628695470000000,  0.019196630000000,  0.253086150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.390501160000000,  0.371304530000000,  0.253086150000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.714749340000000,  0.707293310000000,  0.083867650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.292706690000000,  0.007456030000000,  0.083867650000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.980803370000000,  0.609498840000000,  0.253086150000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Sb # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.334834240000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.668167570000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.001500910000000 ]    mass: 121.760000    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0307344400000000,  0.0001218800000000,  0.0002290200000000 ]  - [  -0.0000604700000000,  0.0001366500000000, -0.0003796000000000 ]  - [  -0.0000382200000000, -0.0000191400000000, -0.0009306300000000 ]  - [   0.0000433100000000, -0.0000251100000000,  0.0014619900000000 ]  - [  -0.0016208300000000,  0.0038079000000000,  0.0024243700000000 ]  - [   0.0013210100000000, -0.0060027100000000,  0.0046825700000000 ]  - [   0.0083029500000000,  0.0014079500000000, -0.0076032800000000 ]  - [   0.0000217000000000,  0.0000184100000000, -0.0000394400000000 ]  - [  -0.0017730900000000, -0.0026485800000000,  0.0026204300000000 ]  - [   0.0053115500000000, -0.0008134000000000, -0.0070121700000000 ]  - [   0.0001125900000000,  0.0042848400000000,  0.0045758900000000 ]  - [   0.0001034200000000, -0.0000400900000000,  0.0007349500000000 ]  - [   0.0000996600000000, -0.0000818400000000, -0.0007607200000000 ]  - [   0.0000664400000000, -0.0001264600000000, -0.0004007200000000 ]  - [   0.0000209700000000, -0.0000041100000000, -0.0000355900000000 ]  - [  -0.0000209800000000,  0.0000411900000000,  0.0000271500000000 ]  - [   0.0000376900000000,  0.0000126900000000,  0.0000572700000000 ]  - [  -0.0000020700000000, -0.0000217300000000,  0.0000598200000000 ]  - [  -0.0000039600000000,  0.0000209300000000, -0.0001423300000000 ]  - [   0.0000017200000000, -0.0000345500000000, -0.0001459800000000 ]  - [  -0.0000155300000000, -0.0000426300000000, -0.0001283800000000 ]  - [   0.0003244100000000, -0.0004465700000000, -0.0002201300000000 ]  - [   0.0055850000000000, -0.0033432800000000, -0.0013028200000000 ]  - [   0.0026915800000000,  0.0018894800000000, -0.0001362700000000 ]  - [  -0.0007134500000000, -0.0001584300000000,  0.0001873100000000 ]  - [   0.0001591400000000,  0.0006383700000000,  0.0000334700000000 ]  - [  -0.0008496800000000, -0.0029803000000000,  0.0013661500000000 ]  - [  -0.0093663700000000,  0.0034430100000000, -0.0048053200000000 ]  - [   0.0004671500000000,  0.0002278700000000, -0.0000801100000000 ]  - [  -0.0004763500000000,  0.0000254200000000,  0.0002184200000000 ]  - [   0.0020466700000000,  0.0058818300000000,  0.0011352300000000 ]  - [  -0.0014770000000000, -0.0052497800000000,  0.0036526000000000 ]  - [   0.0001522300000000, -0.0003829200000000,  0.0000013400000000 ]  - [  -0.0000282200000000,  0.0000157500000000, -0.0000038600000000 ]  - [   0.0000680300000000,  0.0000013200000000,  0.0001406900000000 ]  - [  -0.0000957600000000, -0.0000649600000000,  0.0000059200000000 ]  - [   0.0000128500000000, -0.0000452000000000, -0.0000278500000000 ]  - [   0.0000418600000000, -0.0000093100000000,  0.0000279600000000 ]  - [   0.0000268600000000,  0.0001309800000000, -0.0000048100000000 ]  - [  -0.0000035300000000,  0.0001683500000000,  0.0001748500000000 ]  - [   0.0203956600000000,  0.0002574700000000,  0.0001693700000000 ]  - [  -0.0001344900000000,  0.0000088400000000,  0.0001732300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0311347000000000,  0.0001260900000000,  0.0002327400000000 ]  - [   0.0000290100000000, -0.0000588200000000,  0.0004802100000000 ]  - [   0.0001210900000000,  0.0000498900000000,  0.0010312900000000 ]  - [  -0.0000492600000000, -0.0000282000000000, -0.0013645000000000 ]  - 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