# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cbd2422d-182d-4e78-8256-a31e571a70f6/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 In2Si2O7 / C2/m (12) / materials id 2874](https://mdr.nims.go.jp/datasets/01bcc0b9-7be0-4897-97f2-db2c46f48acb) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Si # 9 coordinates: [ 0.221919830000000, 0.221919830000000, 0.409794620000000 ] mass: 28.085500 - symbol: In # 10 coordinates: [ 0.307642130000000, 0.692357870000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 11 coordinates: [ 0.692357870000000, 0.307642130000000, 0.000000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.150715662945832, -0.115486423596201, 0.033994197931064 ] # a* - [ 0.150715662945832, 0.115486423596201, 0.033994197931064 ] # b* - [ -0.000350148159273, -0.000000000000000, 0.216587708659592 ] # c*unit_cell: lattice: - [ 6.632591950000000, 0.000000000000000, 0.010722630000000 ] # a - [ 0.000000000000000, 8.659026480000000, 0.000000000000000 ] # b - [ -1.041008490000000, 0.000000000000000, 4.615384220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.235730220000000, 0.843141690000000, 0.218503610000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.764269780000000, 0.843141690000000, 0.781496390000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.764269780000000, 0.156858310000000, 0.781496390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.235730220000000, 0.156858310000000, 0.218503610000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.392456190000000, 0.000000000000000, 0.717428540000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.607543810000000, 0.000000000000000, 0.282571460000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.735730220000000, 0.343141690000000, 0.218503610000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.264269780000000, 0.343141690000000, 0.781496390000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 10 coordinates: [ 0.264269780000000, 0.656858310000000, 0.781496390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 11 coordinates: [ 0.735730220000000, 0.656858310000000, 0.218503610000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 13 coordinates: [ 0.892456190000000, 0.500000000000000, 0.717428540000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 14 coordinates: [ 0.107543810000000, 0.500000000000000, 0.282571460000000 ] mass: 15.999400 reduced_to: 7 - symbol: Si # 15 coordinates: [ 0.778080170000000, 0.000000000000000, 0.590205380000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.221919830000000, 0.000000000000000, 0.409794620000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.278080170000000, 0.500000000000000, 0.590205380000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 18 coordinates: [ 0.721919830000000, 0.500000000000000, 0.409794620000000 ] mass: 28.085500 reduced_to: 16 - symbol: In # 19 coordinates: [ 0.500000000000000, 0.192357870000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.500000000000000, 0.807642130000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.000000000000000, 0.692357870000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 22 coordinates: [ 0.000000000000000, 0.307642130000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 20supercell: lattice: - [ 13.265183900000000, 0.000000000000000, 0.021445260000000 ] # a - [ 0.000000000000000, 8.659026480000000, 0.000000000000000 ] # b - [ -2.082016980000000, 0.000000000000000, 9.230768440000000 ] # c points: - symbol: O # 1 coordinates: [ 0.117865110000000, 0.843141690000000, 0.109251805000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.617865110000000, 0.843141690000000, 0.109251805000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.117865110000000, 0.843141690000000, 0.609251805000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.617865110000000, 0.843141690000000, 0.609251805000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.382134890000000, 0.843141690000000, 0.390748195000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 42 coordinates: [ 0.867865110000000, 0.656858310000000, 0.109251805000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.367865110000000, 0.656858310000000, 0.609251805000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 44 coordinates: [ 0.867865110000000, 0.656858310000000, 0.609251805000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 49 coordinates: [ 0.446228095000000, 0.500000000000000, 0.358714270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.946228095000000, 0.500000000000000, 0.358714270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.446228095000000, 0.500000000000000, 0.858714270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.946228095000000, 0.500000000000000, 0.858714270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.053771905000000, 0.500000000000000, 0.141285730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.553771905000000, 0.500000000000000, 0.141285730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.053771905000000, 0.500000000000000, 0.641285730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.553771905000000, 0.500000000000000, 0.641285730000000 ] mass: 15.999400 reduced_to: 25 - symbol: Si # 57 coordinates: [ 0.389040085000000, 0.000000000000000, 0.295102690000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.889040085000000, 0.000000000000000, 0.295102690000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.389040085000000, 0.000000000000000, 0.795102690000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.889040085000000, 0.000000000000000, 0.795102690000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.110959915000000, 0.000000000000000, 0.204897310000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.610959915000000, 0.000000000000000, 0.204897310000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.110959915000000, 0.000000000000000, 0.704897310000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.610959915000000, 0.000000000000000, 0.704897310000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.139040085000000, 0.500000000000000, 0.295102690000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 66 coordinates: [ 0.639040085000000, 0.500000000000000, 0.295102690000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 67 coordinates: [ 0.139040085000000, 0.500000000000000, 0.795102690000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 68 coordinates: [ 0.639040085000000, 0.500000000000000, 0.795102690000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 69 coordinates: [ 0.360959915000000, 0.500000000000000, 0.204897310000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 70 coordinates: [ 0.860959915000000, 0.500000000000000, 0.204897310000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 71 coordinates: [ 0.360959915000000, 0.500000000000000, 0.704897310000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 72 coordinates: [ 0.860959915000000, 0.500000000000000, 0.704897310000000 ] mass: 28.085500 reduced_to: 61 - symbol: In # 73 coordinates: [ 0.250000000000000, 0.192357870000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.750000000000000, 0.192357870000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.250000000000000, 0.192357870000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.750000000000000, 0.192357870000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 77 coordinates: [ 0.250000000000000, 0.807642130000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 78 coordinates: [ 0.750000000000000, 0.807642130000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 79 coordinates: [ 0.250000000000000, 0.807642130000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 80 coordinates: [ 0.750000000000000, 0.807642130000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 81 coordinates: [ 0.000000000000000, 0.692357870000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 82 coordinates: [ 0.500000000000000, 0.692357870000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 83 coordinates: [ 0.000000000000000, 0.692357870000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 84 coordinates: [ 0.500000000000000, 0.692357870000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 85 coordinates: [ 0.000000000000000, 0.307642130000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 86 coordinates: [ 0.500000000000000, 0.307642130000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 87 coordinates: [ 0.000000000000000, 0.307642130000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 88 coordinates: [ 0.500000000000000, 0.307642130000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.838920900000000, -0.074196330000000, 0.092417560000000 ] - [ -0.112275840000000, -2.159033760000000, -0.648859330000000 ] - [ 0.138775200000000, -0.674996660000000, -1.732479610000000 ]- # 2 (O) - [ -1.838920900000000, 0.074196330000000, 0.092417560000000 ] - [ 0.112275840000000, -2.159033760000000, 0.648859330000000 ] - [ 0.138775200000000, 0.674996660000000, -1.732479610000000 ]- # 3 (O) - [ -1.838920900000000, -0.074196330000000, 0.092417560000000 ] - [ -0.112275840000000, -2.159033760000000, -0.648859330000000 ] - [ 0.138775200000000, -0.674996660000000, -1.732479610000000 ]- # 4 (O) - [ -1.838920900000000, 0.074196330000000, 0.092417560000000 ] - [ 0.112275840000000, -2.159033760000000, 0.648859330000000 ] - [ 0.138775200000000, 0.674996660000000, -1.732479610000000 ]- # 5 (O) - [ -3.302605800000000, -0.000000000000000, 0.587646650000000 ] - [ -0.000000000000000, -1.174296440000000, 0.000000000000000 ] - [ 0.604649740000000, 0.000000000000000, -1.423574190000000 ]- # 6 (O) - [ -1.758185300000000, -0.000000000000000, -0.468980230000000 ] - [ 0.000000000000000, -1.769716990000000, -0.000000000000000 ] - [ -0.498167430000000, -0.000000000000000, -2.420250670000000 ]- # 7 (O) - [ -1.758185300000000, -0.000000000000000, -0.468980230000000 ] - [ 0.000000000000000, -1.769716990000000, -0.000000000000000 ] - [ -0.498167430000000, -0.000000000000000, -2.420250670000000 ]- # 8 (Si) - [ 3.527370340000000, 0.000000000000000, 0.009591240000000 ] - [ 0.000000000000000, 3.271847920000000, 0.000000000000000 ] - [ -0.152444900000000, -0.000000000000000, 3.589828890000000 ]- # 9 (Si) - [ 3.527370340000000, 0.000000000000000, 0.009591240000000 ] - [ 0.000000000000000, 3.271847920000000, 0.000000000000000 ] - [ -0.152444900000000, -0.000000000000000, 3.589828890000000 ]- # 10 (In) - [ 3.559959660000000, 0.000000000000000, -0.019269450000000 ] - [ 0.000000000000000, 3.403084810000000, -0.000000000000000 ] - [ 0.070737060000000, 0.000000000000000, 3.007168090000000 ]- # 11 (In) - [ 3.559959660000000, 0.000000000000000, -0.019269450000000 ] - [ 0.000000000000000, 3.403084810000000, -0.000000000000000 ] - [ 0.070737060000000, 0.000000000000000, 3.007168090000000 ]dielectric_constant: - [ 3.652132640000000, 0.000000000000000, 0.039362640000000 ] - [ 0.000000000000000, 3.460943790000000, 0.000000000000000 ] - [ 0.039361310000000, 0.000000000000000, 3.326684300000000 ]displacements:- atom: 1 displacement: [ 0.0099999869321171, 0.0000000000000000, 0.0000161665545968 ] forces: - [ -0.1218065600000000, 0.0073639300000000, 0.0212619900000000 ] - [ 0.0021046600000000, 0.0000828000000000, -0.0000246200000000 ] - [ -0.0015219900000000, -0.0006123200000000, -0.0013667600000000 ] - [ 0.0011800300000000, 0.0001933400000000, 0.0004732900000000 ] - [ 0.0008286400000000, -0.0010554100000000, 0.0021470000000000 ] - [ 0.0019799300000000, 0.0015454600000000, -0.0018426300000000 ] - [ 0.0022057800000000, 0.0001535500000000, -0.0010754600000000 ] - [ 0.0049785100000000, -0.0032421500000000, 0.0059666900000000 ] - [ 0.0006441000000000, 0.0014933600000000, 0.0024050400000000 ] - [ 0.0031718600000000, -0.0023268000000000, -0.0024862600000000 ] - [ 0.0015113900000000, 0.0006168800000000, -0.0006471700000000 ] - [ -0.0001843100000000, -0.0014114900000000, 0.0004425900000000 ] - [ -0.0100204100000000, 0.0005384700000000, -0.0001678600000000 ] - [ 0.0017715400000000, -0.0001338900000000, 0.0000055500000000 ] - [ -0.0019251700000000, 0.0008135000000000, -0.0014010400000000 ] - [ 0.0011507900000000, -0.0002189000000000, 0.0004063200000000 ] - [ -0.0025104700000000, -0.0012609100000000, 0.0009756500000000 ] - [ 0.0025076100000000, 0.0004925900000000, -0.0008544300000000 ] - [ -0.0003764400000000, -0.0002253200000000, -0.0003338000000000 ] - [ 0.0009724500000000, 0.0002068500000000, 0.0000734800000000 ] - 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