# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3cef8291-5c81-4a73-bafa-577353028a66/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 KBi(PS3)2 / P2_1 (4) / materials id 557437](https://mdr.nims.go.jp/datasets/8516c8ba-510c-4ad3-b408-169ffda5c357) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.555004260000000, 0.000000000000000, -0.052533830000000 ] # a - [ 0.000000000000000, 7.295717620000000, 0.000000000000000 ] # b - [ -0.456778480000000, 0.000000000000000, 10.001883850000000 ] # c points: - symbol: K # 1 coordinates: [ 0.797950630000000, 0.521782870000000, 0.498596880000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.202049370000000, 0.021782870000000, 0.501403120000000 ] mass: 39.098300 - symbol: Bi # 3 coordinates: [ 0.284412960000000, 0.791583420000000, 0.988160560000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.715587040000000, 0.291583420000000, 0.011839440000000 ] mass: 208.980400 - symbol: P # 5 coordinates: [ 0.178932190000000, 0.310728290000000, 0.830115260000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.705739580000000, 0.041409980000000, 0.291786360000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.821067810000000, 0.810728290000000, 0.169884740000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.294260420000000, 0.541409980000000, 0.708213640000000 ] mass: 30.973762 - symbol: S # 9 coordinates: [ 0.910563860000000, 0.222620570000000, 0.748880510000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.318081810000000, 0.459125190000000, 0.521772560000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.917895140000000, 0.238681610000000, 0.265471880000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.147537200000000, 0.426949610000000, 0.015799680000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.553710370000000, 0.619320640000000, 0.818727120000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.082104860000000, 0.738681610000000, 0.734528120000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.852462800000000, 0.926949610000000, 0.984200320000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.446289630000000, 0.119320640000000, 0.181272880000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.681918190000000, 0.959125190000000, 0.478227440000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.591733820000000, 0.618907820000000, 0.170121990000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.408266180000000, 0.118907820000000, 0.829878010000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.089436140000000, 0.722620570000000, 0.251119490000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.152611058936375, 0.000000000000000, 0.006969631779132 ] # a* - [ 0.000000000000000, 0.137066708456296, 0.000000000000000 ] # b* - [ 0.000801573338235, 0.000000000000000, 0.100017772297071 ] # c*unit_cell: lattice: - [ 6.555004260000000, 0.000000000000000, -0.052533830000000 ] # a - [ 0.000000000000000, 7.295717620000000, 0.000000000000000 ] # b - [ -0.456778480000000, 0.000000000000000, 10.001883850000000 ] # c points: - symbol: K # 1 coordinates: [ 0.797950630000000, 0.521782870000000, 0.498596880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.202049370000000, 0.021782870000000, 0.501403120000000 ] mass: 39.098300 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.284412960000000, 0.791583420000000, 0.988160560000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.715587040000000, 0.291583420000000, 0.011839440000000 ] mass: 208.980400 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.178932190000000, 0.310728290000000, 0.830115260000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.705739580000000, 0.041409980000000, 0.291786360000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.821067810000000, 0.810728290000000, 0.169884740000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.294260420000000, 0.541409980000000, 0.708213640000000 ] mass: 30.973762 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.910563860000000, 0.222620570000000, 0.748880510000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.318081810000000, 0.459125190000000, 0.521772560000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.917895140000000, 0.238681610000000, 0.265471880000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.147537200000000, 0.426949610000000, 0.015799680000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.553710370000000, 0.619320640000000, 0.818727120000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.082104860000000, 0.738681610000000, 0.734528120000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.852462800000000, 0.926949610000000, 0.984200320000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.446289630000000, 0.119320640000000, 0.181272880000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.681918190000000, 0.959125190000000, 0.478227440000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.591733820000000, 0.618907820000000, 0.170121990000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.408266180000000, 0.118907820000000, 0.829878010000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.089436140000000, 0.722620570000000, 0.251119490000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 13.110008519999999, 0.000000000000000, -0.105067660000000 ] # a - [ 0.000000000000000, 14.591435239999999, 0.000000000000000 ] # b - [ -0.456778480000000, 0.000000000000000, 10.001883850000000 ] # c points: - symbol: K # 1 coordinates: [ 0.398975315000000, 0.260891435000000, 0.498596880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.898975315000000, 0.260891435000000, 0.498596880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.398975315000000, 0.760891435000000, 0.498596880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.898975315000000, 0.760891435000000, 0.498596880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.101024685000000, 0.010891435000000, 0.501403120000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.601024685000000, 0.010891435000000, 0.501403120000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.101024685000000, 0.510891435000000, 0.501403120000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.601024685000000, 0.510891435000000, 0.501403120000000 ] mass: 39.098300 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.142206480000000, 0.395791710000000, 0.988160560000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.642206480000000, 0.395791710000000, 0.988160560000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.142206480000000, 0.895791710000000, 0.988160560000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.642206480000000, 0.895791710000000, 0.988160560000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.357793520000000, 0.145791710000000, 0.011839440000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.857793520000000, 0.145791710000000, 0.011839440000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.357793520000000, 0.645791710000000, 0.011839440000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.857793520000000, 0.645791710000000, 0.011839440000000 ] mass: 208.980400 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.089466095000000, 0.155364145000000, 0.830115260000000 ] mass: 30.973762 reduced_to: 17 - 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symbol: S # 54 coordinates: [ 0.541052430000000, 0.369340805000000, 0.734528120000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.041052430000000, 0.869340805000000, 0.734528120000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.541052430000000, 0.869340805000000, 0.734528120000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.426231400000000, 0.463474805000000, 0.984200320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.926231400000000, 0.463474805000000, 0.984200320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.426231400000000, 0.963474805000000, 0.984200320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.926231400000000, 0.963474805000000, 0.984200320000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.223144815000000, 0.059660320000000, 0.181272880000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.723144815000000, 0.059660320000000, 0.181272880000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.223144815000000, 0.559660320000000, 0.181272880000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.723144815000000, 0.559660320000000, 0.181272880000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.340959095000000, 0.479562595000000, 0.478227440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.840959095000000, 0.479562595000000, 0.478227440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.340959095000000, 0.979562595000000, 0.478227440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.840959095000000, 0.979562595000000, 0.478227440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.295866910000000, 0.309453910000000, 0.170121990000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.795866910000000, 0.309453910000000, 0.170121990000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.295866910000000, 0.809453910000000, 0.170121990000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.795866910000000, 0.809453910000000, 0.170121990000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.204133090000000, 0.059453910000000, 0.829878010000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.704133090000000, 0.059453910000000, 0.829878010000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.204133090000000, 0.559453910000000, 0.829878010000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.704133090000000, 0.559453910000000, 0.829878010000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.044718070000000, 0.361310285000000, 0.251119490000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.544718070000000, 0.361310285000000, 0.251119490000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.044718070000000, 0.861310285000000, 0.251119490000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.544718070000000, 0.861310285000000, 0.251119490000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (K) - [ 1.249435580000000, 0.047135070000000, 0.090064640000000 ] - [ -0.043096930000000, 1.170097430000000, -0.005344460000000 ] - [ 0.015112010000000, -0.173476010000000, 1.879727350000000 ]- # 2 (K) - [ 1.249435580000000, -0.047135070000000, 0.090064640000000 ] - [ 0.043096930000000, 1.170097430000000, 0.005344460000000 ] - [ 0.015112010000000, 0.173476010000000, 1.879727350000000 ]- # 3 (Bi) - [ 5.178517630000000, 0.403874270000000, 0.122461780000000 ] - [ -0.387653250000000, 5.717475720000000, 0.536357830000000 ] - [ -0.133228660000000, 0.383491220000000, 3.273564810000000 ]- # 4 (Bi) - [ 5.178517630000000, -0.403874270000000, 0.122461780000000 ] - [ 0.387653250000000, 5.717475720000000, -0.536357830000000 ] - [ -0.133228660000000, -0.383491220000000, 3.273564810000001 ]- # 5 (P) - [ 2.961324640000000, -0.807199820000000, 0.205027840000000 ] - [ -0.997275780000000, 2.129497920000000, 1.172155300000000 ] - [ 0.382229830000000, -0.336439390000000, 0.515055900000000 ]- # 6 (P) - [ 1.077183890000000, -0.118929780000000, 0.123079080000000 ] - [ 0.291010080000000, 1.650867350000000, -0.078112040000000 ] - [ 0.016662580000000, -1.072321520000000, 3.443546970000000 ]- # 7 (P) - [ 2.961324640000000, 0.807199820000000, 0.205027840000000 ] - [ 0.997275780000000, 2.129497920000000, -1.172155300000000 ] - [ 0.382229830000000, 0.336439390000000, 0.515055900000000 ]- # 8 (P) - [ 1.077183890000000, 0.118929780000000, 0.123079080000000 ] - [ -0.291010080000000, 1.650867350000000, 0.078112040000000 ] - [ 0.016662580000000, 1.072321520000000, 3.443546970000001 ]- # 9 (S) - [ -2.454065740000000, -0.203733850000000, 0.156873500000000 ] - [ -0.458800350000000, -1.154183200000000, -0.028460860000000 ] - [ 0.126514190000000, 0.116272390000000, -1.116170860000000 ]- # 10 (S) - [ -0.725651200000000, -0.051704410000000, 0.222454860000000 ] - [ 0.003757160000000, -0.927433620000000, -0.317056810000000 ] - [ 0.349948170000000, -0.612683540000000, -2.719549940000000 ]- # 11 (S) - [ -1.220315780000000, -0.153436290000000, -0.565381680000000 ] - [ -0.611079820000000, -1.797061210000000, 0.243916370000000 ] - [ -0.357213990000000, 0.267708960000000, -1.664668390000000 ]- # 12 (S) - [ -2.109835220000000, -0.821351290000000, 0.131428590000000 ] - [ -1.055897350000000, -2.424800180000000, -0.380850090000000 ] - [ 0.194553740000000, 0.031008440000000, -0.988587680000000 ]- # 13 (S) - [ -1.777621960000000, 0.572002340000000, 0.012241930000000 ] - [ 0.492122830000000, -1.618211430000000, -0.164724760000000 ] - [ -0.177818460000000, -0.242854370000000, -1.665418070000000 ]- # 14 (S) - [ -1.220315780000000, 0.153436290000000, -0.565381680000000 ] - [ 0.611079820000000, -1.797061210000001, -0.243916370000000 ] - [ -0.357213990000000, -0.267708960000000, -1.664668390000001 ]- # 15 (S) - [ -2.109835220000000, 0.821351290000000, 0.131428590000000 ] - [ 1.055897350000000, -2.424800180000000, 0.380850090000000 ] - [ 0.194553740000000, -0.031008440000000, -0.988587680000000 ]- # 16 (S) - [ -1.777621960000000, -0.572002340000000, 0.012241930000000 ] - [ -0.492122830000000, -1.618211430000000, 0.164724760000000 ] - 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