# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/753251c4-df83-4b52-9fe6-ce9f1eb31ab3/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 Al2P3(HO3)3 / P6_3/m (176) / materials id 23995](https://mdr.nims.go.jp/datasets/01489b07-04d7-4d2a-8f78-3ab27b7abe22) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.780491089509046, -2.247951348489290, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.562192450588235 ] - # 8 (O) - [ -1.369962219799860, -0.670645549874176, 0.000000000000000 ] - [ -0.740230689874174, -2.438209404121709, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.562192450588235 ] - # 9 (O) - [ -2.782074940650215, -0.075052969634872, 0.000000000000000 ] - [ -0.144638109634872, -1.026096683271354, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.562192450588235 ] - # 10 (O) - [ -2.782074940650215, -0.075052969634872, 0.000000000000000 ] - [ -0.144638109634872, -1.026096683271354, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.562192450588235 ] - # 11 (O) - [ -1.758280040422046, 0.052157880750466, -0.742136608649888 ] - [ 0.120433740750466, -1.017307100166189, 0.130506223472687 ] - [ -0.686843794223413, 0.053636509867014, -1.926494760588235 ] - # 12 (O) - [ -1.127815970880076, 0.243564859513978, -0.258046599445628 ] - [ 0.311840719513977, -1.647771169708160, 0.707962267905575 ] - [ -0.296971316996538, 0.621642429162675, -1.926494760588235 ] - # 13 (O) - [ -1.277284699580231, -0.398136530264444, -0.484090009204260 ] - [ -0.329860670264443, -1.498302441008004, -0.577456044432888 ] - [ -0.389872477226876, -0.568005919295661, -1.926494760588235 ] - # 14 (O) - [ -1.277284699580231, -0.398136530264444, 0.484090009204260 ] - [ -0.329860670264443, -1.498302441008004, 0.577456044432888 ] - [ 0.389872477226876, 0.568005919295661, -1.926494760588235 ] - # 15 (O) - [ -1.127815970880076, 0.243564859513978, 0.258046599445628 ] - [ 0.311840719513977, -1.647771169708160, -0.707962267905575 ] - [ 0.296971316996538, -0.621642429162675, -1.926494760588235 ] - # 16 (O) - [ -1.758280040422046, 0.052157880750466, 0.742136608649888 ] - [ 0.120433740750466, -1.017307100166189, -0.130506223472687 ] - [ 0.686843794223413, -0.053636509867014, -1.926494760588235 ] - # 17 (O) - [ -1.758280040422046, 0.052157880750466, -0.742136608649888 ] - [ 0.120433740750466, -1.017307100166189, 0.130506223472687 ] - [ -0.686843794223413, 0.053636509867014, -1.926494760588235 ] - # 18 (O) - [ -1.127815970880076, 0.243564859513978, -0.258046599445628 ] - [ 0.311840719513977, -1.647771169708160, 0.707962267905575 ] - [ -0.296971316996538, 0.621642429162675, -1.926494760588235 ] - # 19 (O) - [ -1.277284699580231, -0.398136530264444, -0.484090009204260 ] - [ -0.329860670264443, -1.498302441008004, -0.577456044432888 ] - [ -0.389872477226876, -0.568005919295661, -1.926494760588235 ] - # 20 (O) - [ -1.277284699580231, -0.398136530264444, 0.484090009204260 ] - [ -0.329860670264443, -1.498302441008004, 0.577456044432888 ] - [ 0.389872477226876, 0.568005919295661, -1.926494760588235 ] - # 21 (O) - [ -1.127815970880076, 0.243564859513978, 0.258046599445628 ] - [ 0.311840719513977, -1.647771169708160, -0.707962267905575 ] - [ 0.296971316996538, -0.621642429162675, -1.926494760588235 ] - # 22 (O) - [ -1.758280040422046, 0.052157880750466, 0.742136608649888 ] - [ 0.120433740750466, -1.017307100166189, -0.130506223472687 ] - [ 0.686843794223413, -0.053636509867014, -1.926494760588235 ] - # 23 (O) - [ -1.560220275432279, 0.850076229509049, 0.000000000000000 ] - [ 0.780491089509046, -2.247951348489290, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.562192450588235 ] - # 24 (O) - [ -1.369962219799860, -0.670645549874176, 0.000000000000000 ] - [ -0.740230689874174, -2.438209404121709, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.562192450588235 ] - # 25 (Al) - [ 3.154353089705882, 0.248355370000000, 0.000000000000000 ] - [ -0.248355370000000, 3.154353089705883, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.507505399411765 ] - # 26 (Al) - [ 3.154353089705882, 0.248355370000000, 0.000000000000000 ] - [ -0.248355370000000, 3.154353089705883, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.507505399411765 ] - # 27 (Al) - [ 3.154353089705882, 0.248355370000000, 0.000000000000000 ] - [ -0.248355370000000, 3.154353089705883, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.507505399411765 ] - # 28 (Al) - [ 3.154353089705882, 0.248355370000000, 0.000000000000000 ] - [ -0.248355370000000, 3.154353089705883, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.507505399411765 ] - # 29 (P) - [ 2.110077547391766, 0.058180403423319, 0.000000000000000 ] - [ 0.369833316756652, 3.474016738686664, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.241978989411765 ] - # 30 (P) - [ 2.947696563440870, -0.853432881150954, 0.000000000000000 ] - [ -0.541779967817618, 2.636397722637561, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.241978989411765 ] - # 31 (P) - [ 3.318367318285010, 0.327773107727633, 0.000000000000000 ] - [ 0.639426021060965, 2.265726967793420, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.241978989411765 ] - # 32 (P) - [ 3.318367318285010, 0.327773107727633, 0.000000000000000 ] - [ 0.639426021060965, 2.265726967793420, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.241978989411765 ] - # 33 (P) - [ 2.110077547391766, 0.058180403423319, 0.000000000000000 ] - [ 0.369833316756652, 3.474016738686664, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.241978989411765 ] - # 34 (P) - [ 2.947696563440870, -0.853432881150954, 0.000000000000000 ] - [ -0.541779967817618, 2.636397722637561, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.241978989411765 ] dielectric_constant: - [ 2.609431950000000, -0.000000100000000, 0.000000000000000 ] - [ 0.000000100000000, 2.609431950000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.647788270000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0001681870096581, 0.0002061579791805, -0.0299988201770903 ] - [ 0.0131654585479198, -0.0245062582379978, 0.0112300493496497 ] - [ 0.0205006281421208, -0.0172542877081693, -0.0134912490697564 ] - [ 0.0286008734574343, 0.0039965413129496, -0.0081251273839687 ] - [ -0.0236966456257682, 0.0088440465065707, 0.0161323224452146 ] - [ 0.0028631880081415, -0.0105318327926656, 0.0279442776334864 ] - [ -0.0260544558424730, -0.0085690585207044, 0.0121546932014498 ] - [ -0.0141387422091990, -0.0045811092294297, -0.0260597276841077 ] - [ 0.0120099590681621, -0.0212315148199467, 0.0174637814241777 ] - [ -0.0272644309855411, -0.0085000296168311, -0.0091869635651646 ] - [ -0.0080631285586456, -0.0247995373647281, 0.0148313487027379 ] - [ -0.0104934931002566, 0.0048027352439665, 0.0276915210259608 ] - [ 0.0059536435244984, 0.0283773809895588, -0.0076992452199307 ] - [ 0.0292963167698556, 0.0063537075462649, -0.0011645703657621 ] - [ 0.0042074634147513, -0.0283850512755419, -0.0087513493644345 ] - [ -0.0009428604197371, 0.0243066578121158, -0.0175583997059414 ] - [ 0.0033026094798830, 0.0154755715820480, 0.0254872410204066 ] - [ 0.0098260075758069, -0.0207006955127690, 0.0193631294063694 ] - [ -0.0224489323761148, 0.0163712829144451, 0.0113148809497856 ] - [ -0.0057759858634745, -0.0039596250056772, -0.0291712076733096 ] - [ -0.0067873237560760, -0.0207110604213472, -0.0206151452202868 ] - [ 0.0218362020622022, -0.0199339393103551, 0.0050811753630193 ] - [ -0.0242461583836266, -0.0159382341078407, 0.0076221058218682 ] - [ 0.0101944431909117, -0.0280418462191067, -0.0031190044327073 ] - [ -0.0243336256444525, 0.0068853736463222, 0.0161389681437872 ] - [ 0.0239023414271382, -0.0176354448826971, 0.0042034697679258 ] - [ -0.0118603348078857, 0.0237488988263073, 0.0139757741389403 ] - [ 0.0144271447443202, -0.0141937113431097, 0.0221448877358841 ] - [ -0.0143775058056726, 0.0078040134969660, 0.0251472602910739 ] - [ 0.0184162685069603, 0.0125410677924190, 0.0200888693784765 ] - [ -0.0119119636876225, 0.0247494183345414, 0.0120652978913340 ] - [ -0.0070053353570303, 0.0013779723775084, -0.0291380587661973 ] - [ -0.0223399999758357, -0.0185602162430237, 0.0075128406140329 ] - [ -0.0220942102899890, 0.0199924006984834, 0.0034856543106026 ] - [ -0.0099538486133630, 0.0197510792747169, 0.0202685906087744 ] - [ 0.0113960885763547, 0.0260854418734294, -0.0094698937389928 ] - [ 0.0136209332287001, -0.0221575992132610, 0.0149502834449314 ] - [ 0.0084710662170929, -0.0189642168671599, -0.0216471595310091 ] - [ -0.0286258804028734, -0.0077677570715944, 0.0044967678655988 ] - [ 0.0140346488251336, -0.0162583619779441, -0.0209450303926568 ] - [ -0.0163300541734948, 0.0158226271001342, 0.0195697164604096 ] - [ 0.0220565779308303, 0.0137482716047712, 0.0149830703750150 ] - [ 0.0298654737627611, 0.0024205402154506, 0.0014813716587041 ] - [ -0.0179880666992945, 0.0202396552832450, 0.0129145580813726 ] - [ 0.0027129330037472, 0.0261763508090324, 0.0144027307424547 ] - [ 0.0100826104984822, 0.0179185545054209, 0.0218464269383383 ] - [ -0.0042790409565779, 0.0189946190638846, 0.0228231079196029 ] - [ -0.0123819660130037, 0.0160901590155761, -0.0220860521711395 ] - [ -0.0127612886045176, 0.0236885645652491, 0.0132665527545868 ] - [ 0.0072733035590714, 0.0205858489976507, 0.0205747873958280 ] - [ -0.0255692314707267, 0.0150168391049655, 0.0045507082187258 ] - [ -0.0298553547124286, 0.0022913304181206, -0.0018459685560864 ] - [ -0.0116724365547280, -0.0268549293239941, -0.0065243387311767 ] - [ -0.0284073981652680, -0.0096173965696928, 0.0007248535722384 ] - [ 0.0157001886953021, -0.0244130207820609, -0.0075834353182823 ] - [ 0.0284180369218320, -0.0095930541079668, 0.0006232899734609 ] - [ -0.0137733696642122, -0.0236482741139053, -0.0122903791449473 ] - [ -0.0193899085060503, 0.0172356919107746, 0.0150652704085873 ] - [ -0.0001700086801471, -0.0162001232571220, 0.0252492990695332 ] - [ 0.0011093372551437, -0.0034217005157528, 0.0297835749438318 ] - [ -0.0236273157534839, -0.0110521530312855, 0.0148189022420090 ] - [ -0.0127238263794027, -0.0183431094259238, -0.0200408228088420 ] - [ -0.0047112478935070, -0.0229645873184168, 0.0187198256557248 ] - [ -0.0188299924643005, -0.0031556162356725, -0.0231402996948515 ] - [ -0.0283125804140863, -0.0030840590510091, 0.0094279568341071 ] - [ 0.0298599574970372, -0.0027063485490056, -0.0010288905706775 ] - [ -0.0005120574280039, 0.0002603099646665, 0.0299945000943960 ] - [ -0.0129744368988356, -0.0262999447112289, 0.0063227284730909 ] - # 2 - [ -0.0113551209143363, 0.0044870404322832, 0.0274030599966474 ] - [ -0.0064138693099558, -0.0219881528275608, -0.0193748139528264 ] - [ 0.0037890713102021, 0.0195197792364252, 0.0224637743304064 ] - [ 0.0191185056316867, -0.0054783004768519, -0.0224604311244573 ] - [ -0.0112412930130491, 0.0250522293898643, 0.0120838377178939 ] - [ -0.0238535179886806, 0.0068618399652771, 0.0168500691943569 ] - [ 0.0254967824871869, 0.0078281451193119, -0.0137344175993040 ] - [ -0.0077170652358144, 0.0216532473386104, 0.0192765086008631 ] - [ 0.0101047128433173, -0.0201253666904680, -0.0198208070957845 ] - [ -0.0187490784026410, 0.0233568550257351, -0.0017115438523202 ] - [ -0.0156189092057631, -0.0190383881108383, -0.0171344522341165 ] - [ 0.0080103378159558, -0.0049174848287697, 0.0284895214251326 ] - [ -0.0286958198663692, -0.0060558752576454, 0.0063147681715745 ] - [ -0.0133092680235315, 0.0227936339848533, 0.0142588090120579 ] - [ 0.0200093951259325, -0.0170007655639864, 0.0145119976892460 ] - [ 0.0095814955129171, -0.0236588827715312, -0.0157623668825115 ] - [ 0.0095588891065975, -0.0259340374147399, -0.0116641906028082 ] - [ -0.0294183940186475, -0.0058633721228697, -0.0004230374833984 ] - [ -0.0007186903219209, 0.0100354717890208, 0.0282625687118660 ] - [ 0.0013916122794149, 0.0126060502397246, -0.0271873300016261 ] - [ 0.0002338728817713, -0.0290417213626682, 0.0075182261051604 ] - [ -0.0299162121104740, 0.0022116522753723, -0.0003589528854463 ] - [ 0.0148807244868908, 0.0243081204674773, -0.0093637235159876 ] - [ 0.0017379624614611, -0.0273072536326518, -0.0123001376221804 ] - [ 0.0274628077370417, -0.0100392948539697, -0.0067087070314138 ] - [ 0.0057711089074072, -0.0191528300562172, -0.0223576251604796 ] - [ 0.0120389830230501, -0.0068405638562744, 0.0266133345129644 ] - [ -0.0290874071643012, 0.0005857248434115, -0.0073198135813675 ] - [ 0.0273984601031788, -0.0075766504587760, 0.0095874267559158 ] - [ 0.0190175508990855, 0.0223777937006116, -0.0061292011627587 ] - [ -0.0036319256325919, -0.0167696910306644, 0.0246086687761727 ] - [ 0.0263664590522527, 0.0142803531940699, -0.0009388022680512 ] - [ 0.0123584403193099, 0.0206043299175826, 0.0179647026560828 ] - [ -0.0266319563849118, -0.0024405883079667, -0.0135934700434868 ] - [ 0.0284654397619600, 0.0048011535624767, 0.0081650268601974 ] - [ -0.0047846438064474, 0.0214128352931899, -0.0204596595365648 ] - [ 0.0043325300085597, -0.0093629812899994, 0.0281702638448427 ] - [ -0.0253143330467526, -0.0121207531804048, -0.0105958428045058 ] - [ -0.0044834018688515, 0.0261157622621356, -0.0140664874488977 ] - [ -0.0133004499993822, 0.0123007182706634, 0.0239121383368301 ] - [ 0.0113734274478944, -0.0231632969739492, 0.0153005497085601 ] - [ -0.0154751007711342, 0.0138775586359400, 0.0216317965603712 ] - [ -0.0178850483086419, -0.0200439063104248, 0.0133554059023474 ] - [ 0.0084459311630203, 0.0223554646999673, 0.0181355850426182 ] - [ -0.0226271206342363, -0.0101978941874169, 0.0168527851094698 ] - [ -0.0063717647193358, 0.0105753353733464, -0.0273415964439291 ] - [ 0.0205992576040532, -0.0217867443472149, -0.0010041697620184 ] - [ -0.0042102872347922, -0.0036576124929232, -0.0294770309266751 ] - [ 0.0103673122959198, -0.0152635774109044, 0.0236546409903046 ] - [ 0.0047348202986873, -0.0270824313705432, -0.0120051400574486 ] - [ -0.0103920878328282, 0.0247549401198045, 0.0133864651846436 ] - [ 0.0225754727836237, -0.0197518943281416, 0.0004590196573075 ] - [ 0.0091519598580536, -0.0263731755719878, 0.0109862296082724 ] - [ -0.0041699842449043, -0.0248254622477221, 0.0163189354917585 ] - [ 0.0048016879851519, 0.0185776776008105, 0.0230610859990069 ] - [ -0.0218450532440931, 0.0068953674842078, -0.0193713075454515 ] - [ -0.0074644590413008, -0.0100434921608179, -0.0272655481594692 ] - [ 0.0183095242743822, 0.0234923753082317, -0.0035874257097524 ] - [ -0.0145307347629932, 0.0213682476558530, 0.0152399389554445 ] - [ 0.0283501820244920, 0.0072587068062814, -0.0066013903595087 ] - [ 0.0161993938384073, -0.0198340953108602, 0.0156265256044933 ] - [ -0.0167962268186461, -0.0248381993508639, 0.0009749962376014 ] - 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