# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f289ad6e-cd0d-418b-a9bf-705eafd6754d/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 K3Bi(AsSe2)6 / P-3 (147) / materials id 865961](https://mdr.nims.go.jp/datasets/31a6e021-9875-4ee2-955b-898c22b28ed9) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.662660380000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.831330180000000, 8.368109380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.627723000000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857367190000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142632810000000 ] mass: 39.098300 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 - symbol: As # 5 coordinates: [ 0.453890480000000, 0.297347450000000, 0.389328940000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.702652550000000, 0.156543020000000, 0.389328940000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.843456980000000, 0.546109520000000, 0.389328940000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.546109520000000, 0.702652550000000, 0.610671060000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.297347450000000, 0.843456980000000, 0.610671060000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.156543020000000, 0.453890480000000, 0.610671060000000 ] mass: 74.921600 - symbol: Se # 11 coordinates: [ 0.213802510000000, 0.283712540000000, 0.291344170000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.716287460000000, 0.930089970000000, 0.291344170000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.069910030000000, 0.786197490000000, 0.291344170000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.786197490000000, 0.716287460000000, 0.708655830000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.283712540000000, 0.069910030000000, 0.708655830000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.930089970000000, 0.213802510000000, 0.708655830000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.630043220000000, 0.538924530000000, 0.211302150000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.461075470000000, 0.091118690000000, 0.211302150000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.908881310000000, 0.369956780000000, 0.211302150000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.369956780000000, 0.461075470000000, 0.788697850000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.538924530000000, 0.908881310000000, 0.788697850000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.091118690000000, 0.630043220000000, 0.788697850000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.103491167221901, 0.059750652967994, 0.000000000000000 ] # a* - [ 0.000000000247347, 0.119501306183334, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131100722981157 ] # c*unit_cell: lattice: - [ 9.662660380000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.831330180000000, 8.368109380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.627723000000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857367190000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142632810000000 ] mass: 39.098300 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.453890480000000, 0.297347450000000, 0.389328940000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.702652550000000, 0.156543020000000, 0.389328940000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.843456980000000, 0.546109520000000, 0.389328940000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.546109520000000, 0.702652550000000, 0.610671060000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.297347450000000, 0.843456980000000, 0.610671060000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.156543020000000, 0.453890480000000, 0.610671060000000 ] mass: 74.921600 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.213802510000000, 0.283712540000000, 0.291344170000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.716287460000000, 0.930089970000000, 0.291344170000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.069910030000000, 0.786197490000000, 0.291344170000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.786197490000000, 0.716287460000000, 0.708655830000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.283712540000000, 0.069910030000000, 0.708655830000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.930089970000000, 0.213802510000000, 0.708655830000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.630043220000000, 0.538924530000000, 0.211302150000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.461075470000000, 0.091118690000000, 0.211302150000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.908881310000000, 0.369956780000000, 0.211302150000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.369956780000000, 0.461075470000000, 0.788697850000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.538924530000000, 0.908881310000000, 0.788697850000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.091118690000000, 0.630043220000000, 0.788697850000000 ] mass: 78.960000 reduced_to: 22supercell: lattice: - [ 9.662660380000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.831330180000000, 8.368109380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.255445999999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428683595000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928683595000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071316405000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571316405000000 ] mass: 39.098300 reduced_to: 5 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: As # 9 coordinates: [ 0.453890480000000, 0.297347450000000, 0.194664470000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.453890480000000, 0.297347450000000, 0.694664470000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.702652550000000, 0.156543020000000, 0.194664470000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.702652550000000, 0.156543020000000, 0.694664470000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 13 coordinates: [ 0.843456980000000, 0.546109520000000, 0.194664470000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.843456980000000, 0.546109520000000, 0.694664470000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 15 coordinates: [ 0.546109520000000, 0.702652550000000, 0.305335530000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.546109520000000, 0.702652550000000, 0.805335530000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 17 coordinates: [ 0.297347450000000, 0.843456980000000, 0.305335530000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.297347450000000, 0.843456980000000, 0.805335530000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.156543020000000, 0.453890480000000, 0.305335530000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.156543020000000, 0.453890480000000, 0.805335530000000 ] mass: 74.921600 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.213802510000000, 0.283712540000000, 0.145672085000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.213802510000000, 0.283712540000000, 0.645672085000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.716287460000000, 0.930089970000000, 0.145672085000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.716287460000000, 0.930089970000000, 0.645672085000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.069910030000000, 0.786197490000000, 0.145672085000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.069910030000000, 0.786197490000000, 0.645672085000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.786197490000000, 0.716287460000000, 0.354327915000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.786197490000000, 0.716287460000000, 0.854327915000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.283712540000000, 0.069910030000000, 0.354327915000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.283712540000000, 0.069910030000000, 0.854327915000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.930089970000000, 0.213802510000000, 0.354327915000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.930089970000000, 0.213802510000000, 0.854327915000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.630043220000000, 0.538924530000000, 0.105651075000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.630043220000000, 0.538924530000000, 0.605651075000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.461075470000000, 0.091118690000000, 0.105651075000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.461075470000000, 0.091118690000000, 0.605651075000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.908881310000000, 0.369956780000000, 0.105651075000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.908881310000000, 0.369956780000000, 0.605651075000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.369956780000000, 0.461075470000000, 0.394348925000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.369956780000000, 0.461075470000000, 0.894348925000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.538924530000000, 0.908881310000000, 0.394348925000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.538924530000000, 0.908881310000000, 0.894348925000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.091118690000000, 0.630043220000000, 0.394348925000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.091118690000000, 0.630043220000000, 0.894348925000000 ] mass: 78.960000 reduced_to: 43born_effective_charge:- # 1 (K) - [ 1.254890390000000, 0.113734050000000, 0.000000000000000 ] - [ -0.113734060000000, 1.254890390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.847724500000000 ]- # 2 (K) - [ 1.397797310000000, 0.023007480000000, 0.000000000000000 ] - [ -0.023007490000000, 1.397797310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.782017500000000 ]- # 3 (K) - [ 1.397797310000000, 0.023007480000000, 0.000000000000000 ] - [ -0.023007490000000, 1.397797310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.782017500000000 ]- # 4 (Bi) - [ 6.196801720000001, 1.624066429999999, 0.000000000000000 ] - [ -1.624066440000001, 6.196801709999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.762202500000000 ]- # 5 (As) - [ 2.211881400000000, -0.078634680000000, -1.215848550000000 ] - [ 0.438820800000000, 3.603945290000000, -1.377558610000000 ] - [ -0.704212930000000, -0.542438150000000, 0.570855040000000 ]- # 6 (As) - [ 3.411894483186942, 0.254007075277048, 1.800925027362627 ] - [ 0.771462556360688, 2.403932206813058, -0.364176423802899 ] - [ 0.821871682697991, -0.338647213395730, 0.570855040000000 ]- # 7 (As) - [ 3.099964152492071, -0.951555619114053, -0.585076477362627 ] - [ -0.434100134894240, 2.715862537507929, 1.741735033802900 ] - [ -0.117658752697991, 0.881085363395730, 0.570855040000000 ]- # 8 (As) - [ 2.211881400000000, -0.078634680000000, -1.215848550000000 ] - [ 0.438820800000001, 3.603945290000000, -1.377558610000001 ] - [ -0.704212930000000, -0.542438150000000, 0.570855040000000 ]- # 9 (As) - [ 3.411894483186942, 0.254007075277048, 1.800925027362627 ] - [ 0.771462556360688, 2.403932206813058, -0.364176423802899 ] - [ 0.821871682697991, -0.338647213395730, 0.570855040000000 ]- # 10 (As) - [ 3.099964152492071, -0.951555619114053, -0.585076477362627 ] - [ -0.434100134894240, 2.715862537507929, 1.741735033802900 ] - [ -0.117658752697991, 0.881085363395730, 0.570855040000000 ]- # 11 (Se) - [ -1.623179700000000, -0.910014790000000, 0.506415290000000 ] - [ -0.341221220000000, -2.666960680000000, 0.217829550000000 ] - [ 0.338665420000000, 0.277149910000000, -1.020646600000000 ]- # 12 (Se) - [ -2.947816519645643, -0.423558203367829, -0.441853568899342 ] - [ 0.145235362828862, -1.342323860354357, 0.329653730170114 ] - [ -0.409351572606623, 0.154717902761173, -1.020646600000000 ]- # 13 (Se) - [ -1.864214349607977, 0.480382641300690, -0.064561721100658 ] - [ 1.049176206632531, -2.425926030392023, -0.547483280170114 ] - [ 0.070686152606623, -0.431867812761173, -1.020646600000000 ]- # 14 (Se) - [ -1.623179700000000, -0.910014789999999, 0.506415290000000 ] - [ -0.341221220000000, -2.666960680000000, 0.217829550000000 ] - [ 0.338665420000000, 0.277149910000000, -1.020646600000000 ]- # 15 (Se) - [ -2.947816519645643, -0.423558203367829, -0.441853568899342 ] - [ 0.145235362828862, -1.342323860354357, 0.329653730170114 ] - [ -0.409351572606623, 0.154717902761173, -1.020646600000000 ]- # 16 (Se) - [ -1.864214349607977, 0.480382641300690, -0.064561721100658 ] - [ 1.049176206632531, -2.425926030392023, -0.547483280170114 ] - [ 0.070686152606623, -0.431867812761173, -1.020646600000000 ]- # 17 (Se) - [ -2.168645700000000, -0.210773740000000, -0.375433280000000 ] - [ -0.702417640000000, -2.772802860000000, 1.057798020000000 ] - [ -0.147516510000000, 0.379273940000000, -0.745868780000000 ]- # 18 (Se) - [ -3.017187037446149, 0.212512072546406, -0.728363319076220 ] - [ -0.279131830230985, -1.924261522553851, -0.854033768211013 ] - [ -0.254702611420076, -0.317390015045367, -0.745868780000000 ]- # 19 (Se) - [ -2.226340103198994, 0.735727521464280, 1.103796599076220 ] - [ 0.244083618472608, -2.715108456801006, -0.203764251788988 ] - [ 0.402219121420076, -0.061883924954633, -0.745868780000000 ]- # 20 (Se) - [ -2.168645700000000, -0.210773740000000, -0.375433280000000 ] - [ -0.702417640000001, -2.772802860000000, 1.057798020000001 ] - [ -0.147516510000000, 0.379273940000000, -0.745868780000000 ]- # 21 (Se) - [ -3.017187037446149, 0.212512072546406, -0.728363319076220 ] - [ -0.279131830230985, -1.924261522553851, -0.854033768211013 ] - [ -0.254702611420076, -0.317390015045367, -0.745868780000000 ]- # 22 (Se) - [ -2.226340103198994, 0.735727521464280, 1.103796599076220 ] - [ 0.244083618472608, -2.715108456801006, -0.203764251788988 ] - [ 0.402219121420076, -0.061883924954633, -0.745868780000000 ]dielectric_constant: - [ 10.830848430000000, -0.000008130000000, 0.000000000000000 ] - [ 0.000008130000000, 10.830848440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.856419220000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000206982, 0.0000000000000000 ] forces: - [ -0.0112741800000000, 0.0000001000000000, 0.0000025900000000 ] - [ -0.0000059200000000, -0.0000002000000000, 0.0000011900000000 ] - [ -0.0000029500000000, -0.0000156700000000, 0.0010475100000000 ] - [ 0.0002568600000000, 0.0000363500000000, 0.0010460500000000 ] - [ 0.0002567700000000, 0.0000334900000000, -0.0010434800000000 ] - [ -0.0000034400000000, -0.0000160400000000, -0.0010443900000000 ] - [ -0.0019135600000000, -0.0000958800000000, -0.0000074800000000 ] - [ -0.0019194400000000, -0.0001006800000000, 0.0000111800000000 ] - [ 0.0035127500000000, 0.0010602400000000, -0.0007911900000000 ] - [ 0.0032684300000000, 0.0012256000000000, -0.0017639800000000 ] - [ -0.0007739000000000, 0.0019279600000000, -0.0007824500000000 ] - [ -0.0015491900000000, 0.0027170500000000, -0.0006025300000000 ] - [ -0.0012372700000000, -0.0036765000000000, -0.0015198900000000 ] - [ -0.0012292800000000, -0.0027624500000000, -0.0006796400000000 ] - [ -0.0030015200000000, 0.0002051200000000, 0.0002695800000000 ] - [ -0.0027303800000000, 0.0000299300000000, 0.0012827700000000 ] - [ 0.0024686100000000, -0.0022113400000000, 0.0014123500000000 ] - [ 0.0032397800000000, -0.0029829700000000, 0.0012221400000000 ] - [ 0.0010236600000000, 0.0031782400000000, 0.0013452100000000 ] - [ 0.0010082100000000, 0.0022555900000000, 0.0005437200000000 ] - [ 0.0009521900000000, 0.0000075500000000, 0.0022836800000000 ] - [ 0.0008925600000000, -0.0008254300000000, 0.0018146200000000 ] - [ 0.0040880800000000, 0.0025951500000000, -0.0015165500000000 ] - [ 0.0005002500000000, 0.0011306000000000, 0.0017102000000000 ] - [ 0.0011888400000000, -0.0023221100000000, 0.0043624000000000 ] - [ -0.0012225600000000, -0.0003612700000000, 0.0015255800000000 ] - [ -0.0007934500000000, 0.0009761900000000, -0.0015454500000000 ] - [ -0.0007324100000000, 0.0018160700000000, -0.0010740600000000 ] - [ -0.0002132700000000, -0.0012396700000000, -0.0016520400000000 ] - [ 0.0034754400000000, 0.0002554000000000, -0.0050020900000000 ] - [ 0.0011805300000000, 0.0002029000000000, -0.0018381100000000 ] - [ 0.0035814800000000, -0.0017130600000000, 0.0009500900000000 ] - 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