# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24258196-5f63-49fc-8b81-281be8cbbc17/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 In2TeO6 / P321 (150) / materials id 504908](https://mdr.nims.go.jp/datasets/95c5ed81-ca34-46a2-a6a2-fc57c9e88fa1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.945984660000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.472992330000000, 7.747449980000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.000000000000000, 0.206336830200627 ] # c*unit_cell: lattice: - [ 8.945984660000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.472992330000000, 7.747449980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.846444520000000 ] # c points: - symbol: In # 1 coordinates: [ 0.000000000000000, 0.630126710000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.369873290000000, 0.369873290000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.630126710000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.000000000000000, 0.293419670000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.706580330000000, 0.706580330000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.293419670000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.509342920000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.490657080000000 ] mass: 127.600000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.121097160000000, 0.206445230000000, 0.778730620000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.793554770000000, 0.914651930000000, 0.778730620000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.085348070000000, 0.878902840000000, 0.778730620000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.878902840000000, 0.085348070000000, 0.221269380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.206445230000000, 0.121097160000000, 0.221269380000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.914651930000000, 0.793554770000000, 0.221269380000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.410172470000000, 0.872016530000000, 0.734709000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.127983470000000, 0.538155940000000, 0.734709000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.461844060000000, 0.589827530000000, 0.734709000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.589827530000000, 0.461844060000000, 0.265291000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.872016530000000, 0.410172470000000, 0.265291000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.538155940000000, 0.127983470000000, 0.265291000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.238618810000000, 0.459284860000000, 0.284019630000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.540715140000000, 0.779333950000000, 0.284019630000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.220666050000000, 0.761381190000000, 0.284019630000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.761381190000000, 0.220666050000000, 0.715980370000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.459284860000000, 0.238618810000000, 0.715980370000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.779333950000000, 0.540715140000000, 0.715980370000000 ] mass: 15.999400 reduced_to: 27supercell: lattice: - [ 8.945984660000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.472992330000000, 7.747449980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.692889040000001 ] # c points: - symbol: In # 1 coordinates: [ 0.000000000000000, 0.630126710000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.630126710000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 3 coordinates: [ 0.369873290000000, 0.369873290000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.369873290000000, 0.369873290000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 5 coordinates: [ 0.630126710000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.630126710000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 7 coordinates: [ 0.000000000000000, 0.293419670000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.000000000000000, 0.293419670000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 9 coordinates: [ 0.706580330000000, 0.706580330000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.706580330000000, 0.706580330000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 11 coordinates: [ 0.293419670000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.293419670000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 11 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.254671460000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.754671460000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.245328540000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.745328540000000 ] mass: 127.600000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.121097160000000, 0.206445230000000, 0.389365310000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.121097160000000, 0.206445230000000, 0.889365310000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.793554770000000, 0.914651930000000, 0.389365310000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.793554770000000, 0.914651930000000, 0.889365310000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.085348070000000, 0.878902840000000, 0.389365310000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.085348070000000, 0.878902840000000, 0.889365310000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.878902840000000, 0.085348070000000, 0.110634690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.878902840000000, 0.085348070000000, 0.610634690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.206445230000000, 0.121097160000000, 0.110634690000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.206445230000000, 0.121097160000000, 0.610634690000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.914651930000000, 0.793554770000000, 0.110634690000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.914651930000000, 0.793554770000000, 0.610634690000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.410172470000000, 0.872016530000000, 0.367354500000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.410172470000000, 0.872016530000000, 0.867354500000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.127983470000000, 0.538155940000000, 0.367354500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.127983470000000, 0.538155940000000, 0.867354500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.461844060000000, 0.589827530000000, 0.367354500000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.461844060000000, 0.589827530000000, 0.867354500000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.589827530000000, 0.461844060000000, 0.132645500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.589827530000000, 0.461844060000000, 0.632645500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.872016530000000, 0.410172470000000, 0.132645500000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.872016530000000, 0.410172470000000, 0.632645500000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.538155940000000, 0.127983470000000, 0.132645500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.538155940000000, 0.127983470000000, 0.632645500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.238618810000000, 0.459284860000000, 0.142009815000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.238618810000000, 0.459284860000000, 0.642009815000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.540715140000000, 0.779333950000000, 0.142009815000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.540715140000000, 0.779333950000000, 0.642009815000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.220666050000000, 0.761381190000000, 0.142009815000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.220666050000000, 0.761381190000000, 0.642009815000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.761381190000000, 0.220666050000000, 0.357990185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.761381190000000, 0.220666050000000, 0.857990185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.459284860000000, 0.238618810000000, 0.357990185000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.459284860000000, 0.238618810000000, 0.857990185000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.779333950000000, 0.540715140000000, 0.357990185000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.779333950000000, 0.540715140000000, 0.857990185000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (In) - [ 3.634052340000000, 0.041813920000000, 0.028241880000000 ] - [ 0.041813920000000, 3.585769790000000, 0.016305460000000 ] - [ 0.327833980000000, 0.189275030000000, 3.772355320000000 ]- # 2 (In) - [ 3.634052344451810, -0.041813917457532, -0.028241882585083 ] - [ -0.041813917401961, 3.585769785548190, 0.016305455522505 ] - [ -0.327833974227600, 0.189275039998090, 3.772355320000000 ]- # 3 (In) - [ 3.561628510548190, -0.000000002584147, 0.000000002585083 ] - [ -0.000000002556361, 3.658193619451811, -0.032610915522505 ] - [ -0.000000005772400, -0.378550069998090, 3.772355320000000 ]- # 4 (In) - [ 3.560915110000000, -0.049895140000000, 0.012267010000000 ] - [ -0.049895140000000, 3.618529050000000, 0.007082360000000 ] - [ 0.393873040000000, 0.227402710000000, 3.035685270000000 ]- # 5 (In) - [ 3.560915106234618, 0.049895137859212, -0.012267008680785 ] - [ 0.049895137792901, 3.618529053765381, 0.007082362284948 ] - [ -0.393873043683993, 0.227402703619137, 3.035685270000000 ]- # 6 (In) - [ 3.647336023765380, 0.000000002190522, -0.000000001319215 ] - [ 0.000000002157366, 3.532108136234619, -0.014164722284948 ] - [ 0.000000003683993, -0.454805413619137, 3.035685270000000 ]- # 7 (Te) - [ 5.168529930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.168529930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.670095520000000 ]- # 8 (Te) - [ 5.233183050000000, 0.216361870000000, 0.000000000000000 ] - [ -0.216361880000000, 5.233183050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.409478200000000 ]- # 9 (Te) - [ 5.233183054392383, -0.216361877607830, 0.000000000000000 ] - [ 0.216361872392170, 5.233183045607618, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.409478200000000 ]- # 10 (O) - [ -1.818980800000000, -0.115551350000000, -0.438691640000000 ] - [ -0.087642840000000, -2.321932350000000, 0.490409520000000 ] - [ -0.414460060000000, 0.477637790000000, -1.926201010000000 ]- # 11 (O) - [ -2.284180127716685, -0.180940117115060, -0.205361282718842 ] - [ -0.153031607071608, -1.856733022283314, -0.625122864541629 ] - [ -0.206416429810022, -0.597751835933279, -1.926201010000000 ]- # 12 (O) - [ -2.108208797283314, 0.254628702202418, 0.644052922718842 ] - [ 0.282537211956432, -2.032704352716686, 0.134713344541629 ] - [ 0.620876489810022, 0.120114045933279, -1.926201010000000 ]- # 13 (O) - [ -2.284180127716685, 0.180940117115060, 0.205361282718842 ] - [ 0.153031607071608, -1.856733022283314, -0.625122864541629 ] - [ 0.206416429810022, -0.597751835933279, -1.926201010000000 ]- # 14 (O) - [ -2.108208797283314, -0.254628702202418, -0.644052922718842 ] - [ -0.282537211956432, -2.032704352716686, 0.134713344541629 ] - [ -0.620876489810022, 0.120114045933279, -1.926201010000000 ]- # 15 (O) - [ -1.818980800000000, 0.115551350000000, 0.438691640000000 ] - [ 0.087642840000000, -2.321932350000000, 0.490409520000000 ] - [ 0.414460060000000, 0.477637790000000, -1.926201010000000 ]- # 16 (O) - [ -1.796247080000000, 0.003546260000000, -0.443989300000000 ] - [ 0.121578320000000, -2.333445410000000, -0.562166820000000 ] - [ -0.384374980000000, -0.596473640000000, -1.862437880000000 ]- # 17 (O) - [ -2.144965295024090, -0.322910875463166, 0.708845397446471 ] - [ -0.204878815246234, -1.984727194975910, -0.103422602680717 ] - [ 0.708748814756145, -0.034641677369735, -1.862437880000000 ]- # 18 (O) - [ -2.253326359975910, 0.142316525341982, -0.264856097446471 ] - [ 0.260348585249769, -1.876366130024090, 0.665589422680717 ] - [ -0.324373834756145, 0.631115317369735, -1.862437880000000 ]- # 19 (O) - [ -2.144965295024090, 0.322910875463166, -0.708845397446471 ] - [ 0.204878815246234, -1.984727194975910, -0.103422602680717 ] - [ -0.708748814756145, -0.034641677369735, -1.862437880000000 ]- # 20 (O) - [ -2.253326359975910, -0.142316525341982, 0.264856097446471 ] - [ -0.260348585249769, -1.876366130024090, 0.665589422680717 ] - [ 0.324373834756145, 0.631115317369735, -1.862437880000000 ]- # 21 (O) - [ -1.796247080000000, -0.003546260000000, 0.443989300000000 ] - [ -0.121578320000000, -2.333445410000000, -0.562166820000000 ] - [ 0.384374980000000, -0.596473640000000, -1.862437880000000 ]- # 22 (O) - [ -1.814771090000000, -0.070896840000000, 0.505566290000000 ] - [ 0.006354610000000, -2.325888420000000, -0.497422410000000 ] - [ 0.510994470000000, -0.513308870000000, -1.863556730000000 ]- # 23 (O) - [ -2.226056692887335, -0.243810463623938, 0.177997298614806 ] - 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