# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/dfef447e-2157-4218-aed9-04f5597c73be/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 Cs2TiCl6 / Fm-3m (225) / materials id 27828](https://mdr.nims.go.jp/datasets/fcdb2528-d916-4b0e-bbd5-a3ef9874fd80) ## 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, 5.092778555000000, 5.092778555000000 ] # a - [ 5.092778555000000, 0.000000000000000, 5.092778555000000 ] # b - [ 5.092778555000000, 5.092778555000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.229844575360811, 0.229844575360811, 0.770155424639189 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.229844575360811, 0.770155424639189, 0.770155424639189 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.770155424639189, 0.229844575360811, 0.229844575360811 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.770155424639189, 0.770155424639189, 0.229844575360811 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.770155424639189, 0.229844575360811, 0.770155424639189 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.229844575360811, 0.770155424639189, 0.229844575360811 ] mass: 35.453000 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.098178233080468, 0.098178233080468, 0.098178233080468 ] # a* - [ 0.098178233080468, -0.098178233080468, 0.098178233080468 ] # b* - [ 0.098178233080468, 0.098178233080468, -0.098178233080468 ] # c*unit_cell: lattice: - [ 10.185557110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.185557110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.185557110000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.729844575360811 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.770155424639189, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.229844575360811, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770155424639189 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.270155424639189, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.729844575360811, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229844575360811 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.770155424639189, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.229844575360811, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.270155424639189 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.770155424639189, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.229844575360811, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229844575360811 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.270155424639189, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.729844575360811, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270155424639189 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.270155424639189, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.729844575360811, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729844575360811 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.270155424639189, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.729844575360811, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770155424639189 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.770155424639189, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.229844575360811, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30supercell: lattice: - [ 10.185557110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.185557110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.185557110000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.729844575360811 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.770155424639189, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.229844575360811, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770155424639189 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.270155424639189, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.729844575360811, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229844575360811 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.770155424639189, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.229844575360811, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.270155424639189 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.770155424639189, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.229844575360811, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229844575360811 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.270155424639189, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.729844575360811, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270155424639189 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.270155424639189, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.729844575360811, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729844575360811 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.270155424639189, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.729844575360811, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770155424639189 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.770155424639189, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.229844575360811, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30nac: born_effective_charge: - # 1 (Cl) - [ -0.743653407777776, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.743653407777776, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.941779337777775 ] - # 2 (Cl) - [ -1.941779337777775, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.743653407777776, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.743653407777776 ] - # 3 (Cl) - [ -1.941779337777775, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.743653407777776, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.743653407777776 ] - # 4 (Cl) - [ -0.743653407777776, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.743653407777776, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.941779337777775 ] - # 5 (Cl) - [ -0.743653407777776, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.941779337777775, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.743653407777776 ] - # 6 (Cl) - [ -0.743653407777776, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.941779337777775, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.743653407777776 ] - # 7 (Ti) - [ 4.165148502222212, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.165148502222212, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.165148502222212 ] - # 8 (Cs) - [ 1.346511902222220, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.346511902222220, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.346511902222220 ] - # 9 (Cs) - [ 1.346511902222220, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.346511902222220, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.346511902222220 ] dielectric_constant: - [ 3.328249270000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.328249270000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.328249270000003 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0094316991714922, 0.0027290212923138, -0.0018961786636739 ] - [ 0.0013707460477287, 0.0050513979706193, -0.0085208235408944 ] - [ 0.0060114808916032, 0.0079878566459912, -0.0002371575277828 ] - [ -0.0042293745125191, 0.0012921820466985, -0.0089689830410724 ] - [ -0.0046811241005004, -0.0077824519354378, 0.0041857519071627 ] - [ 0.0073237501357040, -0.0026566383096877, -0.0062693665422653 ] - [ 0.0081980143700600, -0.0014342608035880, -0.0055439567400532 ] - [ 0.0054916410808983, 0.0031822604752962, -0.0077275543677128 ] - [ 0.0039197347212841, 0.0089730042877514, 0.0020299935385994 ] - [ -0.0034402524582959, -0.0038711497594189, -0.0085544644813887 ] - [ 0.0096279067365908, 0.0026119243981030, -0.0006937310790962 ] - [ -0.0089481071989038, 0.0040468754719670, -0.0018852523627668 ] - [ -0.0018709907535681, -0.0098229995369890, 0.0000898537499251 ] - [ 0.0027420780819087, -0.0083050421777168, 0.0048484309027829 ] - [ 0.0083606427656159, -0.0007993852278164, -0.0054277652678891 ] - [ 0.0011253168327040, 0.0045849305095997, -0.0088154452098674 ] - [ -0.0035832154983375, 0.0045156963825147, 0.0081712332529073 ] - [ 0.0056728330146902, -0.0046042602476813, 0.0068278659300738 ] - 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[ 0.0063963126504033, 0.0072352734272599, 0.0025957663436985 ] - [ -0.0046544060581418, 0.0086607022489460, 0.0018244837080759 ] - # 2 - [ 0.0043547614321539, -0.0079792589410214, -0.0041674308178007 ] - [ 0.0004734205265197, 0.0099184662135779, 0.0011831741102576 ] - [ 0.0005093177776044, -0.0099438219964763, -0.0009279005894011 ] - [ 0.0065283730126416, 0.0009365583963885, 0.0075168613249126 ] - [ -0.0045904916659140, 0.0061634488990217, -0.0063983813526799 ] - [ 0.0029464044422229, 0.0005390010279960, -0.0095408688679107 ] - [ -0.0022791248743198, 0.0077803177384638, -0.0058542502249052 ] - [ 0.0026290042193496, -0.0090852190086506, -0.0032476348901154 ] - [ 0.0092744015814215, -0.0036508313699905, 0.0008104971402902 ] - [ 0.0099892866565858, 0.0000659168249936, -0.0004580470114961 ] - [ 0.0018571825633154, -0.0022254416269864, 0.0095706991641882 ] - [ -0.0001600226913135, -0.0048388303563177, -0.0087498636287112 ] - [ -0.0078319846023375, -0.0045513331548833, -0.0042361992047127 ] - [ -0.0066485301588695, 0.0052764990487041, 0.0052873059790055 ] - [ 0.0052950452791614, -0.0078401413526309, -0.0032395492066641 ] - [ 0.0043233853056361, 0.0015442392522863, 0.0088838991794543 ] - [ 0.0024810056369394, 0.0095714261404112, -0.0014941260549658 ] - [ 0.0030979139518677, -0.0081947752720338, -0.0048216788971982 ] - [ -0.0039813790825962, -0.0032371760356208, -0.0085830828910752 ] - [ -0.0049964433150007, 0.0086550187659062, 0.0003552525324286 ] - [ -0.0042553073966420, -0.0089706409313866, -0.0011916208458295 ] - [ 0.0077553247513190, 0.0048956729675207, -0.0039858906403295 ] - [ -0.0028240120528772, 0.0093612397052076, -0.0020957450004351 ] - [ -0.0057942488455992, -0.0013984531622960, 0.0080293841026654 ] - [ -0.0077720887720281, -0.0062155621829140, 0.0009805217335909 ] - [ -0.0037630352970698, -0.0049683739578199, -0.0078201550859471 ] - [ 0.0056842308907998, -0.0069596220300940, -0.0043878446164726 ] - [ -0.0034898171610660, 0.0037354082324738, 0.0085946437691795 ] - 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