# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ddcfc282-6653-45fc-984e-4ba519bf9aa1/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 Sr2H6Ru / Fm-3m (225) / materials id 24292](https://mdr.nims.go.jp/datasets/71fc5ba8-5a71-4c5b-908e-c7a1a511e2cd) ## 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, 3.737047755000000, 3.737047755000000 ] # a - [ 3.737047755000000, 0.000000000000000, 3.737047755000000 ] # b - [ 3.737047755000000, 3.737047755000000, 0.000000000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: H # 3 coordinates: [ 0.229472889999997, 0.770527110000003, 0.770527110000003 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.770527110000003, 0.229472889999997, 0.770527110000003 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.229472889999997, 0.229472889999997, 0.770527110000003 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.770527110000003, 0.229472889999997, 0.229472889999997 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.229472889999997, 0.770527110000003, 0.229472889999997 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.770527110000003, 0.770527110000003, 0.229472889999997 ] mass: 1.007940 - symbol: Ru # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ -0.133795453732434, 0.133795453732434, 0.133795453732434 ] # a* - [ 0.133795453732434, -0.133795453732434, 0.133795453732434 ] # b* - [ 0.133795453732434, 0.133795453732434, -0.133795453732434 ] # c*unit_cell: lattice: - [ 7.474095510000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.474095510000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.474095510000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.770527110000003, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.270527110000003, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.729472889999997 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.229472889999997, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.729472889999997, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770527110000003 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.770527110000003, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.770527110000003, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229472889999997 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.229472889999997, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.229472889999997, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.270527110000003 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.270527110000003, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.270527110000003, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229472889999997 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.729472889999997, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.729472889999997, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270527110000003 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.270527110000003, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.770527110000003, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729472889999997 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.729472889999997, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.229472889999997, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770527110000003 ] mass: 1.007940 reduced_to: 14 - symbol: Ru # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33supercell: lattice: - [ 7.474095510000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.474095510000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.474095510000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.770527110000003, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.270527110000003, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.729472889999997 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.229472889999997, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.729472889999997, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770527110000003 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.770527110000003, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.770527110000003, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229472889999997 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.229472889999997, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.229472889999997, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.270527110000003 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.270527110000003, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.270527110000003, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229472889999997 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.729472889999997, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.729472889999997, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270527110000003 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.270527110000003, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.770527110000003, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729472889999997 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.729472889999997, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.229472889999997, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770527110000003 ] mass: 1.007940 reduced_to: 14 - symbol: Ru # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33nac: born_effective_charge: - # 1 (Sr) - [ 2.260483903333331, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.260483903333331, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.260483903333331 ] - # 2 (Sr) - [ 2.260483903333331, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.260483903333331, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.260483903333331 ] - # 3 (H) - [ -0.904024116666669, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.077415736666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.077415736666667 ] - # 4 (H) - [ -0.077415736666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.904024116666669, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.077415736666667 ] - # 5 (H) - [ -0.077415736666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.077415736666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.904024116666669 ] - # 6 (H) - [ -0.904024116666669, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.077415736666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.077415736666667 ] - # 7 (H) - [ -0.077415736666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.904024116666669, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.077415736666667 ] - # 8 (H) - [ -0.077415736666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.077415736666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.904024116666669 ] - # 9 (Ru) - [ -2.403256626666658, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.403256626666658, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.403256626666658 ] dielectric_constant: - [ 4.528393330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.528393330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.528393330000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0077342828625399, 0.0049281664315281, -0.0039867335282636 ] - [ 0.0050939074223448, -0.0024262668004890, 0.0082562301679050 ] - [ -0.0011567363720150, 0.0083230161919937, -0.0054211956645622 ] - [ 0.0013441620479264, -0.0099072654579650, 0.0001982915387195 ] - [ 0.0018036124078544, -0.0081538604974413, -0.0055010491063524 ] - [ 0.0064758833206222, 0.0076090576334135, -0.0004064199171773 ] - [ -0.0044364855319990, 0.0089581267250831, -0.0002637455245427 ] - [ 0.0087052821191832, 0.0049205557727068, 0.0000787026880793 ] - [ -0.0021199062570450, 0.0037856736484793, -0.0090096988012114 ] - [ 0.0083736889721757, -0.0018491108087251, 0.0051441347391295 ] - [ -0.0042002686028000, -0.0090742666381535, -0.0001242120929158 ] - [ 0.0003116083466246, 0.0080303268532186, 0.0059511974315082 ] - [ -0.0027701979219170, 0.0092046730108847, 0.0027568094305006 ] - [ -0.0069569689518625, 0.0061469254435638, 0.0037169733109197 ] - [ -0.0033633383486833, -0.0091579777614196, -0.0021953128418566 ] - [ 0.0083775398974276, -0.0050993706535615, -0.0019527529809486 ] - [ 0.0071771598904619, 0.0009511772143509, -0.0068980894321286 ] - [ -0.0006288399069570, -0.0027378673304263, 0.0095973247758114 ] - [ -0.0016577873307546, 0.0033625674497667, 0.0092706462186710 ] - [ -0.0021807668312645, 0.0068933971949537, 0.0069083522738973 ] - [ -0.0052045436858740, -0.0077182381832437, -0.0036526051481850 ] - [ 0.0072727913385443, -0.0032894441841903, 0.0060237914227745 ] - [ -0.0036152667204836, -0.0092347957580660, -0.0012838979112722 ] - [ 0.0036441352331825, -0.0028300616988583, -0.0088719236461397 ] - [ -0.0082141732287998, 0.0009883748607525, -0.0056169807994955 ] - [ 0.0011540759151295, 0.0070520049072133, 0.0069955225373633 ] - [ -0.0044104255665983, 0.0077883790113160, 0.0044597419989937 ] - [ -0.0010098624610858, -0.0064980133367111, -0.0075336578423508 ] - [ -0.0045898838565296, 0.0077951305863384, 0.0042624998915543 ] - [ -0.0057639918649622, 0.0061797346174283, 0.0053467071959111 ] - [ -0.0005530810261308, -0.0023533471571301, -0.0097033941760892 ] - [ 0.0080875149362134, -0.0030032333397005, 0.0050569448942852 ] - [ 0.0020666198677452, -0.0014508010008498, -0.0096759629380323 ] - [ 0.0016597744160544, -0.0098526659957016, 0.0004124580766041 ] - [ 0.0059717427621069, -0.0049463060209678, 0.0063144552520516 ] - [ -0.0082455851711833, -0.0005947272786858, 0.0056264220112563 ] - # 2 - [ 0.0072848687044396, -0.0031560452001841, -0.0060803015265257 ] - [ 0.0000093099592559, -0.0048213821954880, 0.0087609466982564 ] - [ 0.0076504040256243, 0.0033409627536395, -0.0055053870094213 ] - [ 0.0017389503902873, 0.0086851247916041, -0.0046416224420330 ] - [ -0.0047557432191052, -0.0085596508303159, -0.0020286163010802 ] - [ -0.0060833361735079, 0.0008780749719107, -0.0078880926302747 ] - [ -0.0089463646350733, 0.0041358243387000, 0.0016904191361098 ] - [ 0.0018863766066471, -0.0086144789549802, -0.0047151177749976 ] - [ -0.0075093173469698, 0.0031583552681092, 0.0057995642062921 ] - [ -0.0084631770031568, -0.0051009303484197, 0.0015346480358078 ] - [ 0.0082909764493598, 0.0039179431376451, -0.0039886628193344 ] - [ -0.0033206385986174, -0.0000712224991210, 0.0094323001782699 ] - [ 0.0001764881024468, 0.0047673082575816, -0.0087887214045554 ] - [ 0.0054651802145249, -0.0046218982437081, -0.0069835422134883 ] - [ -0.0065274247957796, -0.0013412033353161, -0.0074561316477634 ] - [ -0.0008140469070530, 0.0016622298067380, 0.0098272233974154 ] - [ 0.0066780876950956, -0.0065793342099567, 0.0034807335563507 ] - [ 0.0091088981175140, 0.0014726340877026, 0.0038547793618423 ] - [ 0.0060214727201088, -0.0059281776903569, 0.0053477636029035 ] - [ 0.0007883055005762, -0.0028218994030242, -0.0095611431427928 ] - [ 0.0072063045877919, -0.0065742644278226, 0.0022018677119746 ] - [ 0.0019632192462929, 0.0098046242557112, 0.0001229365499158 ] - [ 0.0009884873842115, -0.0023989096289507, 0.0096575424039133 ] - [ 0.0000395486215503, 0.0001018849941536, -0.0099994027498896 ] - [ -0.0057035569503051, -0.0075139985516883, 0.0033180210788741 ] - [ -0.0081217094357197, -0.0058055379995537, -0.0005775503246290 ] - [ -0.0084923014019471, 0.0051989585670878, 0.0009228470708585 ] - [ 0.0051122983951992, 0.0085934259664353, -0.0001320427121785 ] - [ -0.0054409465837153, -0.0051264825993231, 0.0066419331848487 ] - [ -0.0027198834875790, 0.0031827881289730, 0.0090814147323016 ] - [ 0.0059802603297699, 0.0011625044103484, -0.0079300107114745 ] - [ -0.0000485811629415, 0.0082868056628633, 0.0055970073947194 ] - [ 0.0009270015615424, 0.0015308240899978, 0.0098385591277575 ] - [ 0.0072650445685437, -0.0036684868248884, 0.0058104502263331 ] - [ -0.0068397420726894, -0.0000320201425001, -0.0072949916442417 ] - [ 0.0024862743078150, -0.0093901461693222, -0.0023756251777297 ] - # 3 - [ 0.0093553697792037, 0.0028585762804110, -0.0020749934803352 ] - [ -0.0010330037725130, -0.0098714050262821, -0.0012199450860862 ] - [ -0.0061285394021454, -0.0062338178833378, -0.0048559776969966 ] - [ -0.0048183645378494, 0.0086817863857842, -0.0011874124523548 ] - [ 0.0057364497778176, -0.0080615845473346, -0.0014505166433906 ] - [ -0.0014262861256876, -0.0098254513156695, 0.0011942421576378 ] - [ -0.0000841695493483, 0.0094056966763148, -0.0033949647303209 ] - 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