# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/d5f8f635-9a36-4cef-b848-f7b80695461a/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 [First-principles lattice thermal conductivity calculation for Cs2KGaF6 / Fm-3m (225) / materials id 989531](https://mdr.nims.go.jp/datasets/228d6827-8254-4ca6-92a7-a2db022b5d6b) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.494960920000000, 4.494960920000000 ] # a - [ 4.494960920000000, 0.000000000000000, 4.494960920000000 ] # b - [ 4.494960920000000, 4.494960920000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Ga # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: F # 5 coordinates: [ 0.213114425760679, 0.786885574239321, 0.786885574239321 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.213114425760679, 0.213114425760679, 0.786885574239321 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.786885574239321, 0.786885574239321, 0.213114425760679 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.213114425760679, 0.786885574239321, 0.213114425760679 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.786885574239321, 0.213114425760679, 0.786885574239321 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.786885574239321, 0.213114425760679, 0.213114425760679 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.111235672322597, 0.111235672322597, 0.111235672322597 ] # a* - [ 0.111235672322597, -0.111235672322597, 0.111235672322597 ] # b* - [ 0.111235672322597, 0.111235672322597, -0.111235672322597 ] # c*unit_cell: lattice: - [ 8.989921839999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.989921839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.989921839999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.786885574239321, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.713114425760679 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786885574239321 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.713114425760679, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.286885574239321, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.213114425760679, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.786885574239321, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.213114425760679 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.286885574239321 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.213114425760679, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.786885574239321, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.213114425760679, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.286885574239321, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.213114425760679 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.286885574239321 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.713114425760679, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.286885574239321, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.713114425760679, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.286885574239321, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.713114425760679 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.786885574239321 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.213114425760679, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.786885574239321, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.713114425760679, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 8.989921839999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.989921839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.989921839999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.786885574239321, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.713114425760679 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786885574239321 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.713114425760679, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.286885574239321, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.213114425760679, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.786885574239321, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.213114425760679 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.286885574239321 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.213114425760679, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.786885574239321, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.213114425760679, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.286885574239321, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.213114425760679 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.286885574239321 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.713114425760679, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.286885574239321, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.713114425760679, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.286885574239321, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.713114425760679 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.786885574239321 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.213114425760679, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.786885574239321, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.713114425760679, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.340795309000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.340795309000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.340795309000004 ] - # 2 (Cs) - [ 1.340795309000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.340795309000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.340795309000004 ] - # 3 (K) - [ 1.276468928999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.276468928999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.276468928999996 ] - # 4 (Ga) - [ 2.886464558999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.886464558999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.886464558999995 ] - # 5 (F) - [ -1.430133950999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.996064051000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.996064051000000 ] - # 6 (F) - [ -0.996064051000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.996064051000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.430133950999999 ] - # 7 (F) - [ -0.996064051000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.996064051000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.430133950999999 ] - # 8 (F) - [ -0.996064051000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.430133950999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.996064051000000 ] - # 9 (F) - [ -0.996064051000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.430133950999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.996064051000000 ] - # 10 (F) - [ -1.430133950999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.996064051000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.996064051000000 ] dielectric_constant: - [ 2.316399950000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.316399950000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.316399950000001 ] unit_conversion_factor: 14.399652dataset: displacements: - 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[ -0.0065672175909865, -0.0067327343252240, -0.0033973433177393 ] - [ -0.0029133760496150, 0.0094452043628867, 0.0015166919716394 ] - [ 0.0013071583626520, -0.0074972688796276, 0.0064870868933225 ] - [ 0.0014220214606766, 0.0098844674239730, -0.0005245557261063 ] - [ -0.0090406719452027, 0.0032046332416403, -0.0028278218766039 ] - [ -0.0099162607137482, 0.0010984456544464, 0.0006791101539533 ] - [ -0.0049595723387486, 0.0052218128846334, -0.0069379616901938 ] - [ 0.0049975380998960, 0.0085818300146605, -0.0011733739981608 ] - [ -0.0068359900955418, -0.0069377405361392, 0.0022664941356344 ] - [ 0.0030219734766904, 0.0027242757967515, 0.0091348780883717 ] - [ -0.0088618840829784, -0.0014118166081813, -0.0044129110986647 ] - [ -0.0008297905626867, 0.0000049331082870, -0.0099655116921570 ] - [ 0.0048685810184398, -0.0059476665396044, -0.0063970447552411 ] - [ 0.0021490804158611, -0.0073228494431862, 0.0064619911326610 ] - [ -0.0097553145040255, 0.0013843273722498, 0.0017080622512047 ] - [ 0.0059881479189017, 0.0068003795143291, 0.0042304755007500 ] - [ 0.0074023138216484, 0.0057484998058806, -0.0034871908562084 ] - [ 0.0051419751291283, 0.0020467762300623, 0.0083289134246598 ] - [ 0.0030865925584461, -0.0045079517533864, 0.0083756383259597 ] - [ -0.0065228036779436, 0.0027448111871063, -0.0070653410198052 ] - [ -0.0003914412025394, -0.0083905402757151, -0.0054263807152242 ] - [ -0.0075451029990925, -0.0029487380458677, -0.0058631360780676 ] - [ 0.0075623969366036, -0.0041083566359750, 0.0050923038327350 ] - [ 0.0002033341373758, -0.0016681302462858, -0.0098577886318385 ] - [ 0.0037712296992398, 0.0018848035594033, 0.0090678190375654 ] - # 2 - [ -0.0085201293024784, -0.0050655294014889, -0.0013220471064603 ] - [ -0.0042585364444948, -0.0087341923345645, -0.0023619381054007 ] - [ 0.0076658047865804, -0.0036613644472361, -0.0052754002083782 ] - [ 0.0065859194742559, 0.0035732662718001, 0.0066224944567310 ] - [ -0.0012462632897046, -0.0081331915311110, -0.0056831349914461 ] - [ 0.0012995908244501, 0.0054575987766842, -0.0082780238754029 ] - 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