# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bbfa8129-9dba-4397-9245-fa7684e82ddf/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 SiO2 / I-4 (82) / materials id 554151](https://mdr.nims.go.jp/datasets/075a921a-7794-44f7-b55e-8704c86052c4) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.398970470000000, 4.398970459999999, 2.526326415000000 ] # a - [ 4.398970470000000, -4.398970459999999, 2.526326415000000 ] # b - [ 4.398970459999999, 4.398970470000000, -2.526326415000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.840512370000000, 0.193050800000000, 0.998272530000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.157760160000000, 0.159487630000000, 0.352538430000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.806949200000000, 0.805221730000000, 0.647461570000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.194778270000000, 0.842239840000000, 0.001727470000000 ] mass: 28.085500 - symbol: O # 5 coordinates: [ 0.494800040000000, 0.016893960000000, 0.938251900000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.983106040000000, 0.921357940000000, 0.477906080000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.443451860000000, 0.505199960000000, 0.522093920000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.925665400000000, 0.717312030000000, 0.798893770000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.918418260000000, 0.126771630000000, 0.201106230000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.873228370000000, 0.074334600000000, 0.791646630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.078642060000000, 0.556548140000000, 0.061748100000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.282687970000000, 0.081581740000000, 0.208353370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000129193, 0.113662959089679, 0.197915834245038 ] # a* - [ 0.113662959089679, 0.000000000129193, 0.197915834245038 ] # b* - [ 0.113662958960486, 0.113662959218871, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.797940929999999, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 8.797940929999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.052652830000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.675405480000000, 0.322867050000000, 0.517645320000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.177132950000000, 0.175405480000000, 0.982354680000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.822867050000000, 0.824594520000000, 0.982354680000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.324594520000000, 0.677132950000000, 0.517645320000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.175405480000000, 0.822867050000000, 0.017645320000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.677132950000000, 0.675405480000000, 0.482354680000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 7 coordinates: [ 0.322867050000000, 0.324594520000000, 0.482354680000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 8 coordinates: [ 0.824594520000000, 0.177132950000000, 0.017645320000000 ] mass: 28.085500 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.730172910000000, 0.208078990000000, 0.286721050000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.708078990000000, 0.769827090000000, 0.213278950000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.291921010000000, 0.230172910000000, 0.213278950000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.795270200000000, 0.003623570000000, 0.922041830000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.204729800000000, 0.996376430000000, 0.922041830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.496376430000000, 0.295270200000000, 0.577958170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.269827090000000, 0.791921010000000, 0.286721050000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.503623570000000, 0.704729800000000, 0.577958170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.230172910000000, 0.708078990000000, 0.786721050000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.208078990000000, 0.269827090000000, 0.713278950000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.791921010000000, 0.730172910000000, 0.713278950000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.295270200000000, 0.503623570000000, 0.422041830000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.704729800000000, 0.496376430000000, 0.422041830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.996376430000000, 0.795270200000000, 0.077958170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.769827090000000, 0.291921010000000, 0.786721050000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.003623570000000, 0.204729800000000, 0.077958170000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 8.797940929999999, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 8.797940929999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.105305660000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.675405480000000, 0.322867050000000, 0.258822660000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.675405480000000, 0.322867050000000, 0.758822660000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.177132950000000, 0.175405480000000, 0.491177340000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.177132950000000, 0.175405480000000, 0.991177340000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.822867050000000, 0.824594520000000, 0.491177340000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.822867050000000, 0.824594520000000, 0.991177340000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.324594520000000, 0.677132950000000, 0.258822660000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.324594520000000, 0.677132950000000, 0.758822660000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.175405480000000, 0.822867050000000, 0.008822660000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.175405480000000, 0.822867050000000, 0.508822660000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.677132950000000, 0.675405480000000, 0.241177340000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.677132950000000, 0.675405480000000, 0.741177340000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 13 coordinates: [ 0.322867050000000, 0.324594520000000, 0.241177340000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.322867050000000, 0.324594520000000, 0.741177340000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 15 coordinates: [ 0.824594520000000, 0.177132950000000, 0.008822660000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.824594520000000, 0.177132950000000, 0.508822660000000 ] mass: 28.085500 reduced_to: 7 - symbol: O # 17 coordinates: [ 0.730172910000000, 0.208078990000000, 0.143360525000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.730172910000000, 0.208078990000000, 0.643360525000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.708078990000000, 0.769827090000000, 0.106639475000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.708078990000000, 0.769827090000000, 0.606639475000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.291921010000000, 0.230172910000000, 0.106639475000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.291921010000000, 0.230172910000000, 0.606639475000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.795270200000000, 0.003623570000000, 0.461020915000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.795270200000000, 0.003623570000000, 0.961020915000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.204729800000000, 0.996376430000000, 0.461020915000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.204729800000000, 0.996376430000000, 0.961020915000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.496376430000000, 0.295270200000000, 0.288979085000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.496376430000000, 0.295270200000000, 0.788979085000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.269827090000000, 0.791921010000000, 0.143360525000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.269827090000000, 0.791921010000000, 0.643360525000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.503623570000000, 0.704729800000000, 0.288979085000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.503623570000000, 0.704729800000000, 0.788979085000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.230172910000000, 0.708078990000000, 0.393360525000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.230172910000000, 0.708078990000000, 0.893360525000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 35 coordinates: [ 0.208078990000000, 0.269827090000000, 0.356639475000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.208078990000000, 0.269827090000000, 0.856639475000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 37 coordinates: [ 0.791921010000000, 0.730172910000000, 0.356639475000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.791921010000000, 0.730172910000000, 0.856639475000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 39 coordinates: [ 0.295270200000000, 0.503623570000000, 0.211020915000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.295270200000000, 0.503623570000000, 0.711020915000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 41 coordinates: [ 0.704729800000000, 0.496376430000000, 0.211020915000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.704729800000000, 0.496376430000000, 0.711020915000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 43 coordinates: [ 0.996376430000000, 0.795270200000000, 0.038979085000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.996376430000000, 0.795270200000000, 0.538979085000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 45 coordinates: [ 0.769827090000000, 0.291921010000000, 0.393360525000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.769827090000000, 0.291921010000000, 0.893360525000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 47 coordinates: [ 0.003623570000000, 0.204729800000000, 0.038979085000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.003623570000000, 0.204729800000000, 0.538979085000000 ] mass: 15.999400 reduced_to: 31born_effective_charge:- # 1 (Si) - [ 3.315149100000000, -0.325267740000000, -0.081303990000000 ] - [ -0.327794060000000, 3.262120900000000, -0.292745370000000 ] - [ 0.191368590000000, 0.287735210000000, 3.294846220000000 ]- # 2 (Si) - [ 3.262120900000000, 0.327794060000000, -0.292745370000000 ] - [ 0.325267740000000, 3.315149100000000, 0.081303990000000 ] - [ 0.287735210000000, -0.191368590000000, 3.294846220000000 ]- # 3 (Si) - [ 3.262120900000000, 0.327794060000000, 0.292745370000000 ] - [ 0.325267740000000, 3.315149100000000, -0.081303990000000 ] - [ -0.287735210000000, 0.191368590000000, 3.294846220000000 ]- # 4 (Si) - [ 3.315149100000000, -0.325267740000000, 0.081303990000000 ] - [ -0.327794060000000, 3.262120900000000, 0.292745370000000 ] - [ -0.191368590000000, -0.287735210000000, 3.294846220000000 ]- # 5 (O) - [ -1.346986160000000, 0.423672700000000, 0.687476810000000 ] - [ 0.416980790000000, -1.357710320000000, -0.657062660000000 ] - [ 0.660271560000000, -0.640771190000000, -2.273383710000000 ]- # 6 (O) - [ -1.357710320000000, -0.416980790000000, 0.657062660000000 ] - [ -0.423672700000000, -1.346986160000000, 0.687476810000000 ] - [ 0.640771190000000, 0.660271560000000, -2.273383710000000 ]- # 7 (O) - [ -1.357710320000000, -0.416980790000000, -0.657062660000000 ] - [ -0.423672700000000, -1.346986160000000, -0.687476810000000 ] - [ -0.640771190000000, -0.660271560000000, -2.273383710000000 ]- # 8 (O) - [ -1.049645990000000, -0.010180990000000, -0.081513090000000 ] - [ -0.000962760000000, -2.822927550000000, -0.102251160000000 ] - [ -0.013703780000000, -0.048511160000000, -1.021462510000000 ]- # 9 (O) - [ -1.049645990000000, -0.010180990000000, 0.081513090000000 ] - [ -0.000962760000000, -2.822927550000000, 0.102251160000000 ] - [ 0.013703780000000, 0.048511160000000, -1.021462510000000 ]- # 10 (O) - [ -2.822927550000000, 0.000962760000000, -0.102251160000000 ] - [ 0.010180990000000, -1.049645990000000, 0.081513090000000 ] - [ -0.048511160000000, 0.013703780000000, -1.021462510000000 ]- # 11 (O) - [ -1.346986160000000, 0.423672700000000, -0.687476810000000 ] - [ 0.416980790000000, -1.357710320000000, 0.657062660000000 ] - [ -0.660271560000000, 0.640771190000000, -2.273383710000000 ]- # 12 (O) - [ -2.822927550000000, 0.000962760000000, 0.102251160000000 ] - [ 0.010180990000000, -1.049645990000000, -0.081513090000000 ] - [ 0.048511160000000, -0.013703780000000, -1.021462510000000 ]dielectric_constant: - [ 2.130135020000000, 0.000000130000000, 0.000000000000000 ] - [ -0.000000130000000, 2.130135020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.137683760000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000113663, 0.0000000000000000 ] forces: - [ -0.4597497300000000, 0.0117190400000000, -0.0040510700000000 ] - [ -0.0090347500000000, 0.0040581900000000, 0.0024790300000000 ] - [ 0.0157411300000000, 0.0042896300000000, -0.0125032100000000 ] - [ 0.0163735800000000, 0.0030336700000000, 0.0081608900000000 ] - [ 0.0015995800000000, -0.0042964800000000, 0.0015880800000000 ] - [ 0.0019051800000000, -0.0030406600000000, -0.0001550000000000 ] - [ -0.0012388800000000, -0.0157736000000000, -0.0034161700000000 ] - [ -0.0013760300000000, -0.0004841800000000, 0.0005722900000000 ] - [ 0.0047105000000000, 0.0002402600000000, 0.0031110800000000 ] - [ 0.0047126900000000, 0.0000936500000000, -0.0026940600000000 ] - [ -0.0084598000000000, 0.0041371400000000, 0.0012171900000000 ] - [ -0.0028040400000000, 0.0005230800000000, 0.0003552400000000 ] - [ 0.0778879400000000, -0.0041914600000000, 0.0124361900000000 ] - [ -0.0031172200000000, -0.0005209600000000, -0.0025237500000000 ] - [ 0.0158504900000000, -0.0094861600000000, -0.0212531300000000 ] - [ 0.0158857700000000, -0.0193585200000000, 0.0286826300000000 ] - [ 0.0490791700000000, -0.0434092200000000, -0.0481672200000000 ] - [ 0.0026877000000000, 0.0009631500000000, -0.0097086200000000 ] - [ 0.0007571200000000, -0.0004441800000000, -0.0010139500000000 ] - [ 0.0014249700000000, 0.0013708000000000, -0.0021797400000000 ] - [ -0.0174899300000000, -0.0073159200000000, -0.0178235500000000 ] - [ -0.0019235900000000, -0.0004386100000000, 0.0026079700000000 ] - [ -0.0013212900000000, 0.0117573000000000, -0.0026547500000000 ] - [ -0.0024202700000000, 0.0054345200000000, 0.0026854600000000 ] - [ -0.0029337400000000, -0.0020995700000000, 0.0024644700000000 ] - [ -0.0025744500000000, -0.0019272000000000, -0.0013034000000000 ] - [ 0.2273957700000000, 0.0325947700000000, -0.0381903700000000 ] - [ 0.0046953900000000, -0.0004635500000000, -0.0006390700000000 ] - [ -0.0012072200000000, 0.0023587800000000, -0.0012990100000000 ] - [ 0.0000686300000000, -0.0004586800000000, 0.0017655800000000 ] - [ 0.0096985000000000, 0.0005791200000000, -0.0020452800000000 ] - [ 0.0029604300000000, 0.0001393200000000, -0.0006498700000000 ] - [ -0.0024500100000000, 0.0032876300000000, 0.0044370400000000 ] - [ -0.0005863100000000, 0.0003280600000000, 0.0000382600000000 ] - [ -0.0179693600000000, -0.0045830800000000, 0.0091590800000000 ] - [ -0.0012224100000000, 0.0004681100000000, -0.0031098400000000 ] - [ 0.0008067700000000, -0.0008522500000000, -0.0004355800000000 ] - [ -0.0001844100000000, 0.0000692900000000, -0.0008759400000000 ] - [ -0.0117348900000000, 0.0184072300000000, -0.0023513500000000 ] - [ 0.0002525600000000, 0.0010153300000000, 0.0009285800000000 ] - [ 0.0371834800000000, 0.0336249100000000, -0.0108796200000000 ] - [ 0.0019232900000000, -0.0023325900000000, -0.0001447900000000 ] - [ -0.0042372500000000, 0.0001535500000000, -0.0005835400000000 ] - [ -0.0049269800000000, 0.0003286300000000, -0.0003752700000000 ] - [ 0.0882713400000000, -0.0199063500000000, 0.1021553900000000 ] - [ 0.0007385900000000, -0.0024032700000000, 0.0059796100000000 ] - [ -0.0114979200000000, 0.0013233200000000, 0.0016385500000000 ] - [ -0.0121500700000000, 0.0014880400000000, -0.0014354400000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000113663, 0.0000000000000000 ] forces: - [ 0.4760467400000000, -0.0072250400000000, -0.0018868800000000 ] - [ 0.0078990400000000, -0.0046010300000000, -0.0012558900000000 ] - [ -0.0152097100000000, -0.0054613400000000, 0.0112957700000000 ] - [ -0.0158524400000000, -0.0042203000000000, -0.0094536800000000 ] - [ -0.0021383800000000, 0.0054561700000000, -0.0028289100000000 ] - [ -0.0024630800000000, 0.0042144900000000, -0.0010594300000000 ] - [ 0.0024284600000000, 0.0163916200000000, 0.0046659800000000 ] - [ 0.0025416100000000, 0.0010097900000000, 0.0006483600000000 ] - [ -0.0058726400000000, -0.0007722900000000, -0.0018913700000000 ] - [ -0.0058714800000000, -0.0006162300000000, 0.0039324900000000 ] - [ 0.0089706100000000, -0.0052979700000000, -0.0024257600000000 ] - [ 0.0033307900000000, -0.0016844400000000, -0.0015785900000000 ] - [ -0.0789612800000000, 0.0052402500000000, -0.0135340800000000 ] - [ 0.0026122100000000, 0.0016860800000000, 0.0012947200000000 ] - [ -0.0148473500000000, 0.0099696300000000, 0.0223856600000000 ] - [ -0.0148084600000000, 0.0198278900000000, -0.0273013400000000 ] - 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