# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/5f1d33a4-5507-4e90-9465-3a7584f1f4a2/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 Ba(HO)2 / P2_1/c (14) / materials id 627016](https://mdr.nims.go.jp/datasets/717ea8c6-1561-4475-97b4-eacf33610c10) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.703197722847107, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 80 coordinates: [ 0.838380365000002, 0.299837929999996, 0.156103170000002 ] mass: 15.999400 reduced_to: 79nac: born_effective_charge: - # 1 (Ba) - [ 2.634263459000000, 0.076746390000000, -0.026333451000000 ] - [ 0.065218190000000, 2.547001921000000, -0.010728450000000 ] - [ -0.055486371000000, -0.074491470000000, 2.647164740000000 ] - # 2 (Ba) - [ 2.634263459000000, -0.076746390000000, -0.026333451000000 ] - [ -0.065218190000000, 2.547001921000000, 0.010728450000000 ] - [ -0.055486371000000, 0.074491470000000, 2.647164740000000 ] - # 3 (Ba) - [ 2.634263459000000, 0.076746390000000, -0.026333451000000 ] - [ 0.065218190000000, 2.547001921000000, -0.010728450000000 ] - [ -0.055486371000000, -0.074491470000000, 2.647164740000000 ] - # 4 (Ba) - [ 2.634263459000000, -0.076746390000000, -0.026333451000000 ] - [ -0.065218190000000, 2.547001921000000, 0.010728450000000 ] - [ -0.055486371000000, 0.074491470000000, 2.647164740000000 ] - # 5 (Ba) - [ 2.620849819000000, -0.028814020000000, -0.052183811000000 ] - [ 0.008570810000000, 2.631218630999999, 0.007770920000000 ] - [ -0.037793001000000, -0.022618350000000, 2.668704490000000 ] - # 6 (Ba) - [ 2.620849819000000, 0.028814020000000, -0.052183811000000 ] - [ -0.008570810000000, 2.631218630999999, -0.007770920000000 ] - [ -0.037793001000000, 0.022618350000000, 2.668704490000000 ] - # 7 (Ba) - [ 2.620849819000000, -0.028814020000000, -0.052183811000000 ] - [ 0.008570810000000, 2.631218630999999, 0.007770920000000 ] - [ -0.037793001000000, -0.022618350000000, 2.668704490000000 ] - # 8 (Ba) - [ 2.620849819000000, 0.028814020000000, -0.052183811000000 ] - [ -0.008570810000000, 2.631218630999999, -0.007770920000000 ] - [ -0.037793001000000, 0.022618350000000, 2.668704490000000 ] - # 9 (H) - [ 0.720946689000000, 0.333581720000000, 0.133330199000000 ] - [ 0.343371620000000, 0.505103651000000, 0.053801940000000 ] - [ 0.113317739000000, 0.040763130000000, 0.332009520000000 ] - # 10 (H) - [ 0.720946689000000, -0.333581720000000, 0.133330199000000 ] - [ -0.343371620000000, 0.505103651000000, -0.053801940000000 ] - [ 0.113317739000000, -0.040763130000000, 0.332009520000000 ] - # 11 (H) - [ 0.720946689000000, 0.333581720000000, 0.133330199000000 ] - [ 0.343371620000000, 0.505103651000000, 0.053801940000000 ] - [ 0.113317739000000, 0.040763130000000, 0.332009520000000 ] - # 12 (H) - [ 0.720946689000000, -0.333581720000000, 0.133330199000000 ] - [ -0.343371620000000, 0.505103651000000, -0.053801940000000 ] - [ 0.113317739000000, -0.040763130000000, 0.332009520000000 ] - # 13 (H) - [ 0.902038709000000, -0.058223530000000, -0.577346601000000 ] - [ -0.084057480000000, 0.312024021000000, 0.054653440000000 ] - [ -0.533917671000000, 0.038129680000000, 0.660526000000000 ] - # 14 (H) - [ 0.902038709000000, 0.058223530000000, -0.577346601000000 ] - [ 0.084057480000000, 0.312024021000000, -0.054653440000000 ] - [ -0.533917671000000, -0.038129680000000, 0.660526000000000 ] - # 15 (H) - [ 0.902038709000000, -0.058223530000000, -0.577346601000000 ] - [ -0.084057480000000, 0.312024021000000, 0.054653440000000 ] - [ -0.533917671000000, 0.038129680000000, 0.660526000000000 ] - # 16 (H) - [ 0.902038709000000, 0.058223530000000, -0.577346601000000 ] - [ 0.084057480000000, 0.312024021000000, -0.054653440000000 ] - [ -0.533917671000000, -0.038129680000000, 0.660526000000000 ] - # 17 (H) - [ 0.384524019000000, 0.255095320000000, -0.014070401000000 ] - [ 0.261948240000000, 0.852790591000000, 0.060146010000000 ] - [ -0.018729041000000, 0.049677980000000, 0.264091540000000 ] - # 18 (H) - [ 0.384524019000000, -0.255095320000000, -0.014070401000000 ] - [ -0.261948240000000, 0.852790591000000, -0.060146010000000 ] - [ -0.018729041000000, -0.049677980000000, 0.264091540000000 ] - # 19 (H) - [ 0.384524019000000, 0.255095320000000, -0.014070401000000 ] - [ 0.261948240000000, 0.852790591000000, 0.060146010000000 ] - [ -0.018729041000000, 0.049677980000000, 0.264091540000000 ] - # 20 (H) - [ 0.384524019000000, -0.255095320000000, -0.014070401000000 ] - [ -0.261948240000000, 0.852790591000000, -0.060146010000000 ] - [ -0.018729041000000, -0.049677980000000, 0.264091540000000 ] - # 21 (H) - [ 0.469490139000000, -0.083908710000000, 0.259422339000000 ] - [ -0.092013000000000, 0.399602981000000, -0.295857870000000 ] - [ 0.244071969000000, -0.269056020000000, 0.714592000000000 ] - # 22 (H) - [ 0.469490139000000, 0.083908710000000, 0.259422339000000 ] - [ 0.092013000000000, 0.399602981000000, 0.295857870000000 ] - [ 0.244071969000000, 0.269056020000000, 0.714592000000000 ] - # 23 (H) - [ 0.469490139000000, -0.083908710000000, 0.259422339000000 ] - [ -0.092013000000000, 0.399602981000000, -0.295857870000000 ] - [ 0.244071969000000, -0.269056020000000, 0.714592000000000 ] - # 24 (H) - [ 0.469490139000000, 0.083908710000000, 0.259422339000000 ] - [ 0.092013000000000, 0.399602981000000, 0.295857870000000 ] - [ 0.244071969000000, 0.269056020000000, 0.714592000000000 ] - # 25 (O) - [ -1.773504441000000, -0.058889850000000, -0.043590491000000 ] - [ -0.113272760000000, -1.973377679000000, -0.070101440000000 ] - [ -0.016034001000000, -0.044896870000000, -1.723707030000000 ] - # 26 (O) - [ -1.773504441000000, 0.058889850000000, -0.043590491000000 ] - [ 0.113272760000000, -1.973377679000000, 0.070101440000000 ] - [ -0.016034001000000, 0.044896870000000, -1.723707030000000 ] - # 27 (O) - [ -1.773504441000000, -0.058889850000000, -0.043590491000000 ] - [ -0.113272760000000, -1.973377679000000, -0.070101440000000 ] - [ -0.016034001000000, -0.044896870000000, -1.723707030000000 ] - # 28 (O) - [ -1.773504441000000, 0.058889850000000, -0.043590491000000 ] - [ 0.113272760000000, -1.973377679000000, 0.070101440000000 ] - [ -0.016034001000000, 0.044896870000000, -1.723707030000000 ] - # 29 (O) - [ -2.046046171000000, 0.010522070000000, 0.148849689000000 ] - [ 0.036314520000000, -1.796743109000000, -0.115130970000000 ] - [ 0.159575639000000, -0.045874340000000, -2.005754180000000 ] - # 30 (O) - [ -2.046046171000000, -0.010522070000000, 0.148849689000000 ] - [ -0.036314520000000, -1.796743109000000, 0.115130970000000 ] - [ 0.159575639000000, 0.045874340000000, -2.005754180000000 ] - # 31 (O) - [ -2.046046171000000, 0.010522070000000, 0.148849689000000 ] - [ 0.036314520000000, -1.796743109000000, -0.115130970000000 ] - [ 0.159575639000000, -0.045874340000000, -2.005754180000000 ] - # 32 (O) - [ -2.046046171000000, -0.010522070000000, 0.148849689000000 ] - [ -0.036314520000000, -1.796743109000000, 0.115130970000000 ] - [ 0.159575639000000, 0.045874340000000, -2.005754180000000 ] - # 33 (O) - [ -1.939712751000000, -0.063818190000000, 0.237090029000000 ] - [ -0.073349700000000, -1.730450449000000, -0.024853170000000 ] - [ 0.201738629000000, 0.024766430000000, -1.728231000000000 ] - # 34 (O) - [ -1.939712751000000, 0.063818190000000, 0.237090029000000 ] - [ 0.073349700000000, -1.730450449000000, 0.024853170000000 ] - [ 0.201738629000000, -0.024766430000000, -1.728231000000000 ] - # 35 (O) - [ -1.939712751000000, -0.063818190000000, 0.237090029000000 ] - [ -0.073349700000000, -1.730450449000000, -0.024853170000000 ] - [ 0.201738629000000, 0.024766430000000, -1.728231000000000 ] - # 36 (O) - [ -1.939712751000000, 0.063818190000000, 0.237090029000000 ] - [ 0.073349700000000, -1.730450449000000, 0.024853170000000 ] - [ 0.201738629000000, -0.024766430000000, -1.728231000000000 ] - # 37 (O) - [ -1.972849471000000, -0.094405890000000, -0.065167501000000 ] - [ -0.046086010000000, -1.747170559000000, 0.139931920000000 ] - [ -0.056743891000000, 0.203797810000000, -1.829396080000000 ] - # 38 (O) - [ -1.972849471000000, 0.094405890000000, -0.065167501000000 ] - [ 0.046086010000000, -1.747170559000000, -0.139931920000000 ] - [ -0.056743891000000, -0.203797810000000, -1.829396080000000 ] - # 39 (O) - [ -1.972849471000000, -0.094405890000000, -0.065167501000000 ] - [ -0.046086010000000, -1.747170559000000, 0.139931920000000 ] - [ -0.056743891000000, 0.203797810000000, -1.829396080000000 ] - # 40 (O) - [ -1.972849471000000, 0.094405890000000, -0.065167501000000 ] - [ 0.046086010000000, -1.747170559000000, -0.139931920000000 ] - [ -0.056743891000000, -0.203797810000000, -1.829396080000000 ] dielectric_constant: - [ 3.291708780000000, 0.000000000000000, -0.027237470000000 ] - [ 0.000000000000000, 3.301882910000000, 0.000000000000000 ] - [ -0.027237670000000, 0.000000000000000, 3.350981930000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0132972445509785, 0.0121204552882335, -0.0240057878637091 ] - [ 0.0099355889981518, 0.0001850142403376, 0.0283063569007154 ] - [ -0.0297408951818598, -0.0010768427115768, 0.0037841199183103 ] - [ 0.0228154500963463, 0.0064238236268800, 0.0183899354787304 ] - [ 0.0151038915702245, 0.0113531126881316, 0.0233019160526659 ] - [ -0.0087410725043080, -0.0245648785009924, -0.0148378029271827 ] - [ -0.0044377591830340, 0.0204950197604909, 0.0214536816991975 ] - [ 0.0289362997930076, 0.0033336725777254, 0.0071817255192404 ] - [ 0.0001831551139623, -0.0144682071569003, -0.0262799816565623 ] - [ -0.0102190664081992, -0.0197544188034827, 0.0201328989338699 ] - [ -0.0141919909732539, -0.0261379667250026, 0.0039235300046944 ] - [ 0.0011329002455269, 0.0293132499661104, 0.0062809166097007 ] - [ -0.0195390998075237, 0.0226490211122554, 0.0022902884901768 ] - [ -0.0118694470091770, -0.0274697641798539, 0.0021279764095390 ] - [ -0.0240554649461453, -0.0147422623825559, 0.0101980540334248 ] - [ 0.0203795557289519, 0.0158793092317687, 0.0152486473699279 ] - [ 0.0046583262282869, 0.0022924279020420, 0.0295473310311574 ] - [ 0.0226417672239594, 0.0056643887955158, 0.0188484767700012 ] - [ -0.0092944633242967, 0.0242406206332286, 0.0150334714164493 ] - [ 0.0218797704112881, 0.0163358926287589, -0.0124263533979597 ] - [ -0.0240805622923349, -0.0007201153866748, 0.0178775824292563 ] - [ 0.0124231068694568, -0.0268165781029549, -0.0051514614002411 ] - [ -0.0250418207553414, 0.0069480013647046, -0.0149877446700101 ] - [ 0.0238456507193604, 0.0083280310639152, 0.0161873049136887 ] - [ -0.0070744675800833, 0.0129961937192360, 0.0260969511106267 ] - [ 0.0078703151031855, 0.0000489733693295, 0.0289491924202674 ] - [ 0.0068927416024594, -0.0275219784824368, -0.0097483749216992 ] - [ -0.0291022798490025, 0.0017984558399260, 0.0070585313048946 ] - [ 0.0090496653205179, -0.0284140656427540, -0.0032778699235756 ] - [ -0.0138680629084727, 0.0030080790572616, 0.0264315775456537 ] - [ -0.0099286732356997, -0.0109345392603204, -0.0261123974185292 ] - [ 0.0188545999705983, -0.0063936587883255, 0.0224415950245784 ] - [ 0.0237133849829164, 0.0016601492735440, 0.0183007999016859 ] - [ -0.0071408684430055, 0.0114496483488281, 0.0267939088333126 ] - [ -0.0295306604289684, -0.0044213727502233, -0.0028968185363508 ] - [ 0.0141465180857813, -0.0233014095554999, -0.0125267848538849 ] - [ 0.0084264107605315, -0.0063407748095519, 0.0280854086049919 ] - [ 0.0130861711029603, 0.0043423217715285, 0.0266438804887080 ] - [ 0.0153528910389319, 0.0008322594718249, 0.0257603587109777 ] - [ 0.0241299067944522, -0.0080216112931469, 0.0159185850612644 ] - [ 0.0095591185471658, 0.0083153064302045, -0.0271933619027334 ] - [ -0.0188340239160467, 0.0226926187876072, -0.0055067772508174 ] - [ -0.0072337711863703, -0.0066913306843670, -0.0283354662586605 ] - 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[ 0.0044907909576710, -0.0004718301911236, 0.0296582226852056 ] - [ 0.0251108801434704, 0.0079811222703785, 0.0143438274433824 ] - [ 0.0245894579761385, -0.0160849549669896, -0.0060525019743600 ] - [ 0.0217390029528826, -0.0203441284486798, 0.0036786122761412 ] - [ 0.0084794824206949, 0.0241435902637754, -0.0156583979720806 ] - [ -0.0074315995290250, 0.0126455784878652, -0.0261698428185466 ] - [ 0.0193128670831094, 0.0155130105062155, 0.0169221650525043 ] - [ -0.0188579510823335, 0.0137062998457934, 0.0188816054802954 ] - [ 0.0147632747493962, -0.0130530353830315, 0.0226199908479904 ] - [ -0.0268282047629211, -0.0115665624531789, 0.0068163085475566 ] - [ 0.0235848202666999, 0.0185284093306436, -0.0006740182961748 ] - [ 0.0219599862031224, 0.0093868193843742, -0.0181561732698224 ] - [ 0.0093800467878821, 0.0212828408484095, -0.0189487574177943 ] - [ -0.0123857746863305, -0.0167358168023730, 0.0215987273091926 ] - [ 0.0202837805050828, 0.0089939756350679, 0.0201910042023033 ] - [ -0.0059728412633827, 0.0233069314551867, 0.0179196013735145 ] - 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