# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d857f9a8-29d1-4a5a-8245-649f40f75d62/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 K6HgS4 / P6_3mc (186) / materials id 5114](https://mdr.nims.go.jp/datasets/ef227337-8312-4427-a042-9da05a5b20ad) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.972579560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.986289770000000, 8.636507240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.649791540000000 ] # c points: - symbol: S # 1 coordinates: [ 0.619420690000000, 0.809710350000000, 0.397714170000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.809710350000000, 0.619420690000000, 0.897714170000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.190289650000000, 0.380579310000000, 0.397714170000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.380579310000000, 0.190289650000000, 0.897714170000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.342872440000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.842872440000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.809710350000000, 0.190289650000000, 0.897714170000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.190289650000000, 0.809710350000000, 0.397714170000000 ] mass: 32.065000 - symbol: K # 9 coordinates: [ 0.297588530000000, 0.148794260000000, 0.293958520000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.942271770000000, 0.471135880000000, 0.623072130000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.471135880000000, 0.528864120000000, 0.123072130000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.528864120000000, 0.471135880000000, 0.623072130000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.528864120000000, 0.057728230000000, 0.623072130000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.057728230000000, 0.528864120000000, 0.123072130000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.148794260000000, 0.851205740000000, 0.793958520000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.851205740000000, 0.148794260000000, 0.293958520000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.851205740000000, 0.702411470000000, 0.293958520000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.702411470000000, 0.851205740000000, 0.793958520000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.471135880000000, 0.942271770000000, 0.123072130000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.148794260000000, 0.297588530000000, 0.793958520000000 ] mass: 39.098300 - symbol: Hg # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000893140000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500893140000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.100274958347888, 0.057893774080510, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.115787548393232, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130722516394218 ] # c*unit_cell: lattice: - [ 9.972579560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.986289770000000, 8.636507240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.649791540000000 ] # c points: - symbol: S # 1 coordinates: [ 0.619420690000000, 0.809710350000000, 0.397714170000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.809710350000000, 0.619420690000000, 0.897714170000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.190289650000000, 0.380579310000000, 0.397714170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.380579310000000, 0.190289650000000, 0.897714170000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.342872440000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.842872440000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.809710350000000, 0.190289650000000, 0.897714170000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.190289650000000, 0.809710350000000, 0.397714170000000 ] mass: 32.065000 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.297588530000000, 0.148794260000000, 0.293958520000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.942271770000000, 0.471135880000000, 0.623072130000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.471135880000000, 0.528864120000000, 0.123072130000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.528864120000000, 0.471135880000000, 0.623072130000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.528864120000000, 0.057728230000000, 0.623072130000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.057728230000000, 0.528864120000000, 0.123072130000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.148794260000000, 0.851205740000000, 0.793958520000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.851205740000000, 0.148794260000000, 0.293958520000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.851205740000000, 0.702411470000000, 0.293958520000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.702411470000000, 0.851205740000000, 0.793958520000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.471135880000000, 0.942271770000000, 0.123072130000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.148794260000000, 0.297588530000000, 0.793958520000000 ] mass: 39.098300 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000893140000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500893140000000 ] mass: 200.590000 reduced_to: 22supercell: lattice: - [ 9.972579560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.986289770000000, 8.636507240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.299583080000000 ] # c points: - symbol: S # 1 coordinates: [ 0.619420690000000, 0.809710350000000, 0.198857085000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.619420690000000, 0.809710350000000, 0.698857085000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.809710350000000, 0.619420690000000, 0.448857085000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.809710350000000, 0.619420690000000, 0.948857085000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.190289650000000, 0.380579310000000, 0.198857085000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.190289650000000, 0.380579310000000, 0.698857085000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.380579310000000, 0.190289650000000, 0.448857085000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.380579310000000, 0.190289650000000, 0.948857085000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.171436220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.671436220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421436220000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.921436220000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.809710350000000, 0.190289650000000, 0.448857085000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.809710350000000, 0.190289650000000, 0.948857085000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.190289650000000, 0.809710350000000, 0.198857085000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.190289650000000, 0.809710350000000, 0.698857085000000 ] mass: 32.065000 reduced_to: 15 - symbol: K # 17 coordinates: [ 0.297588530000000, 0.148794260000000, 0.146979260000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.297588530000000, 0.148794260000000, 0.646979260000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.942271770000000, 0.471135880000000, 0.311536065000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.942271770000000, 0.471135880000000, 0.811536065000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.471135880000000, 0.528864120000000, 0.061536065000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.471135880000000, 0.528864120000000, 0.561536065000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.528864120000000, 0.471135880000000, 0.311536065000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.528864120000000, 0.471135880000000, 0.811536065000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 25 coordinates: [ 0.528864120000000, 0.057728230000000, 0.311536065000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.528864120000000, 0.057728230000000, 0.811536065000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.057728230000000, 0.528864120000000, 0.061536065000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 28 coordinates: [ 0.057728230000000, 0.528864120000000, 0.561536065000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 29 coordinates: [ 0.148794260000000, 0.851205740000000, 0.396979260000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.148794260000000, 0.851205740000000, 0.896979260000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.851205740000000, 0.148794260000000, 0.146979260000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.851205740000000, 0.148794260000000, 0.646979260000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 33 coordinates: [ 0.851205740000000, 0.702411470000000, 0.146979260000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.851205740000000, 0.702411470000000, 0.646979260000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.702411470000000, 0.851205740000000, 0.396979260000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.702411470000000, 0.851205740000000, 0.896979260000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 37 coordinates: [ 0.471135880000000, 0.942271770000000, 0.061536065000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.471135880000000, 0.942271770000000, 0.561536065000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.148794260000000, 0.297588530000000, 0.396979260000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.148794260000000, 0.297588530000000, 0.896979260000000 ] mass: 39.098300 reduced_to: 39 - symbol: Hg # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000446570000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500446570000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250446570000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750446570000000 ] mass: 200.590000 reduced_to: 43born_effective_charge:- # 1 (S) - [ -2.278755130000000, -0.190028780000000, 0.266805290000000 ] - [ -0.190028780000000, -2.059328800000000, 0.154040110000000 ] - [ 0.218930620000000, 0.126399650000000, -1.923343620000000 ]- # 2 (S) - [ -1.949615631569835, 0.000000002356637, -0.000000003725868 ] - [ 0.000000001604176, -2.388468298430164, 0.308080214164462 ] - [ 0.000000002287264, 0.252799303454669, -1.923343620000000 ]- # 3 (S) - [ -1.949615631569835, 0.000000002356637, 0.000000003725868 ] - [ 0.000000001604176, -2.388468298430164, -0.308080214164462 ] - [ -0.000000002287264, -0.252799303454669, -1.923343620000000 ]- # 4 (S) - [ -2.278755130000000, -0.190028780000000, -0.266805290000000 ] - [ -0.190028780000000, -2.059328800000000, -0.154040110000000 ] - [ -0.218930620000000, -0.126399650000000, -1.923343620000000 ]- # 5 (S) - [ -1.655605870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.655605870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.705895750000000 ]- # 6 (S) - [ -1.655605870000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.655605870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.705895750000000 ]- # 7 (S) - [ -2.278755133430164, 0.190028778009849, 0.266805293725868 ] - [ 0.190028778029339, -2.059328796569836, -0.154040104164462 ] - [ 0.218930617712736, -0.126399653454669, -1.923343620000000 ]- # 8 (S) - [ -2.278755133430164, 0.190028778009849, -0.266805293725868 ] - [ 0.190028778029339, -2.059328796569836, 0.154040104164462 ] - [ -0.218930617712736, 0.126399653454669, -1.923343620000000 ]- # 9 (K) - [ 1.010748180000000, -0.164018810000000, -0.073648110000000 ] - [ -0.164018810000000, 1.200140790000000, -0.042520750000000 ] - [ -0.184560080000000, -0.106555810000000, 0.989342720000000 ]- # 10 (K) - [ 1.169232130000000, 0.282877150000000, -0.163267070000000 ] - [ 0.282877160000000, 0.842593730000000, -0.094262290000000 ] - [ -0.040355890000000, -0.023299480000000, 1.192426100000000 ]- # 11 (K) - [ 1.169232132380268, -0.282877158611246, -0.163267072920519 ] - [ -0.282877148640257, 0.842593727619732, 0.094262285319599 ] - [ -0.040355886535018, 0.023299485908071, 1.192426100000000 ]- # 12 (K) - [ 1.169232132380268, -0.282877158611246, 0.163267072920519 ] - [ -0.282877148640257, 0.842593727619732, -0.094262285319599 ] - [ 0.040355886535018, -0.023299485908071, 1.192426100000000 ]- # 13 (K) - [ 0.679274527619732, -0.000000006934306, -0.000000002920519 ] - [ 0.000000004185808, 1.332551332380268, 0.188524575319599 ] - [ 0.000000003464982, 0.046598965908071, 1.192426100000000 ]- # 14 (K) - [ 1.169232130000000, 0.282877150000000, 0.163267070000000 ] - [ 0.282877160000000, 0.842593730000000, 0.094262290000000 ] - [ 0.040355890000000, 0.023299480000000, 1.192426100000000 ]- # 15 (K) - [ 1.010748181341507, 0.164018810766109, -0.073648104760874 ] - [ 0.164018810782930, 1.200140788658493, 0.042520759244984 ] - [ -0.184560078198126, 0.106555812693541, 0.989342720000000 ]- # 16 (K) - [ 1.010748181341507, 0.164018810766109, 0.073648104760874 ] - [ 0.164018810782930, 1.200140788658493, -0.042520759244984 ] - [ 0.184560078198126, -0.106555812693541, 0.989342720000000 ]- # 17 (K) - [ 1.294837093658493, -0.000000000449785, 0.000000005239126 ] - [ -0.000000001099254, 0.916051876341507, 0.085041509244984 ] - [ 0.000000001801874, 0.213111622693541, 0.989342720000000 ]- # 18 (K) - [ 1.010748180000000, -0.164018810000000, 0.073648110000000 ] - [ -0.164018810000000, 1.200140790000000, 0.042520750000000 ] - [ 0.184560080000000, 0.106555810000000, 0.989342720000000 ]- # 19 (K) - [ 0.679274527619732, -0.000000006934306, 0.000000002920519 ] - [ 0.000000004185808, 1.332551332380268, -0.188524575319599 ] - [ -0.000000003464982, -0.046598965908071, 1.192426100000000 ]- # 20 (K) - [ 1.294837093658493, -0.000000000449785, -0.000000005239126 ] - [ -0.000000001099254, 0.916051876341507, -0.085041509244984 ] - [ -0.000000001801874, -0.213111622693541, 0.989342720000000 ]- # 21 (Hg) - [ 1.828659520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.828659520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.930620150000000 ]- # 22 (Hg) - [ 1.828659520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.828659520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.930620150000000 ]dielectric_constant: - [ 3.967694930000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.967694930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.028982740000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0466916700000000, -0.0114163100000000, 0.0082741800000000 ] - [ 0.0002952300000000, 0.0002106100000000, 0.0001364500000000 ] - [ 0.0007718000000000, -0.0000410400000000, 0.0013975900000000 ] - [ 0.0005325900000000, -0.0001794300000000, -0.0009611600000000 ] - [ 0.0017478800000000, 0.0041935300000000, 0.0004778300000000 ] - [ 0.0000169300000000, -0.0005189200000000, 0.0001086900000000 ] - [ -0.0007253800000000, -0.0009811800000000, 0.0001688000000000 ] - [ -0.0007264300000000, -0.0009804200000000, 0.0006019600000000 ] - [ 0.0001822600000000, -0.0022787800000000, -0.0000542200000000 ] - [ -0.0000868500000000, -0.0001668400000000, -0.0001960600000000 ] - [ 0.0012297200000000, 0.0012897300000000, -0.0040324900000000 ] - [ -0.0002372000000000, 0.0002989400000000, 0.0004075000000000 ] - [ 0.0002963000000000, 0.0000386000000000, 0.0003919200000000 ] - [ 0.0002959900000000, -0.0002370700000000, -0.0001116600000000 ] - [ 0.0088107200000000, -0.0000928100000000, 0.0009048600000000 ] - [ -0.0003816100000000, 0.0002865500000000, 0.0001007400000000 ] - [ -0.0004754000000000, 0.0002795200000000, -0.0009424200000000 ] - [ -0.0002221500000000, -0.0001555900000000, -0.0006560500000000 ] - [ -0.0013071800000000, -0.0005564600000000, 0.0001238900000000 ] - [ -0.0006400200000000, -0.0002778100000000, 0.0002593700000000 ] - [ 0.0010968900000000, 0.0011174600000000, 0.0004609800000000 ] - [ 0.0000948600000000, 0.0002138300000000, 0.0002264100000000 ] - [ 0.0016535900000000, 0.0008987400000000, -0.0006175400000000 ] - [ 0.0006399400000000, -0.0001719200000000, 0.0002378800000000 ] - [ 0.0012102100000000, 0.0008849200000000, 0.0002487700000000 ] - [ 0.0000914000000000, 0.0006107700000000, 0.0000893700000000 ] - [ -0.0004034000000000, -0.0001697800000000, -0.0003688100000000 ] - [ -0.0000382800000000, 0.0000732200000000, 0.0002759500000000 ] - [ -0.0011715500000000, 0.0003545800000000, -0.0003385700000000 ] - [ -0.0006305300000000, 0.0000236900000000, -0.0008403900000000 ] - [ 0.0014919300000000, 0.0011748400000000, -0.0012609900000000 ] - [ 0.0002062200000000, -0.0001879000000000, -0.0006649200000000 ] - 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