# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9944ee99-5baa-4617-bf46-a4f9b68aa24d/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 Ga2P3(HO3)3 / P6_3/m (176) / materials id 24563](https://mdr.nims.go.jp/datasets/ea16dbc8-9c78-4c7d-a0b3-3b57227173f7) ## 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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[ 0.927388196476228, -2.556783602619453, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.568649902352942 ] - # 8 (O) - [ -2.954933293457244, -0.014832700406001, 0.000000000000000 ] - [ 0.237772702927318, -0.976191118699618, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.568649902352942 ] - # 9 (O) - [ -1.567412515240637, -1.038858197736886, 0.000000000000000 ] - [ -0.786252794403546, -2.363711896916226, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.568649902352942 ] - # 10 (O) - [ -1.567412515240637, -1.038858197736886, 0.000000000000000 ] - [ -0.786252794403546, -2.363711896916226, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.568649902352942 ] - # 11 (O) - [ -1.082587533014077, -0.238639220602494, 0.272249418976748 ] - [ -0.266848703935823, -1.753898739142787, 0.833086871166674 ] - [ 0.272525767109831, 0.716094149768237, -2.022752762352941 ] - # 12 (O) - [ -1.367188245632383, 0.431163001977563, -0.585349684501257 ] - [ 0.402953518644231, -1.469298026524481, 0.652318348582748 ] - [ -0.483892841645797, 0.594061312387078, -2.022752762352941 ] - # 13 (O) - [ -1.804953629588837, -0.150209556375069, 0.857599103478005 ] - [ -0.178419039708408, -1.031532642568027, 0.180768522583925 ] - [ 0.756418608755628, 0.122032837381158, -2.022752762352941 ] - # 14 (O) - [ -1.804953629588837, -0.150209556375069, -0.857599103478005 ] - [ -0.178419039708408, -1.031532642568027, -0.180768522583925 ] - [ -0.756418608755628, -0.122032837381158, -2.022752762352941 ] - # 15 (O) - [ -1.367188245632383, 0.431163001977563, 0.585349684501257 ] - [ 0.402953518644231, -1.469298026524481, -0.652318348582748 ] - [ 0.483892841645797, -0.594061312387078, -2.022752762352941 ] - # 16 (O) - [ -1.082587533014077, -0.238639220602494, -0.272249418976748 ] - [ -0.266848703935823, -1.753898739142787, -0.833086871166674 ] - [ -0.272525767109831, -0.716094149768237, -2.022752762352941 ] - # 17 (O) - [ -1.082587533014077, -0.238639220602494, 0.272249418976748 ] - [ -0.266848703935823, -1.753898739142787, 0.833086871166674 ] - [ 0.272525767109831, 0.716094149768237, -2.022752762352941 ] - # 18 (O) - [ -1.367188245632383, 0.431163001977563, -0.585349684501257 ] - [ 0.402953518644231, -1.469298026524481, 0.652318348582748 ] - [ -0.483892841645797, 0.594061312387078, -2.022752762352941 ] - # 19 (O) - [ -1.804953629588837, -0.150209556375069, 0.857599103478005 ] - [ -0.178419039708408, -1.031532642568027, 0.180768522583925 ] - [ 0.756418608755628, 0.122032837381158, -2.022752762352941 ] - # 20 (O) - [ -1.804953629588837, -0.150209556375069, -0.857599103478005 ] - [ -0.178419039708408, -1.031532642568027, -0.180768522583925 ] - [ -0.756418608755628, -0.122032837381158, -2.022752762352941 ] - # 21 (O) - [ -1.367188245632383, 0.431163001977563, 0.585349684501257 ] - [ 0.402953518644231, -1.469298026524481, -0.652318348582748 ] - [ 0.483892841645797, -0.594061312387078, -2.022752762352941 ] - # 22 (O) - [ -1.082587533014077, -0.238639220602494, -0.272249418976748 ] - [ -0.266848703935823, -1.753898739142787, -0.833086871166674 ] - [ -0.272525767109831, -0.716094149768237, -2.022752762352941 ] - # 23 (O) - [ -1.374340809537410, 0.674782793142886, 0.000000000000000 ] - [ 0.927388196476228, -2.556783602619453, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.568649902352942 ] - # 24 (O) - [ -2.954933293457244, -0.014832700406001, 0.000000000000000 ] - [ 0.237772702927318, -0.976191118699618, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.568649902352942 ] - # 25 (P) - [ 2.035517101282416, -0.068510161656676, 0.000000000000000 ] - [ -0.727641341656688, 3.667710319894053, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 26 (P) - [ 3.604405728806413, -0.178156929772845, 0.000000000000000 ] - [ -0.837288109772834, 2.098821692370058, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 27 (P) - [ 2.914918301675869, 1.235363861429521, 0.000000000000000 ] - [ 0.576232681429522, 2.788309119500602, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 28 (P) - [ 2.914918301675869, 1.235363861429521, 0.000000000000000 ] - [ 0.576232681429522, 2.788309119500602, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 29 (P) - [ 3.604405728806413, -0.178156929772845, 0.000000000000000 ] - [ -0.837288109772834, 2.098821692370058, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 30 (P) - [ 2.035517101282416, -0.068510161656676, 0.000000000000000 ] - [ -0.727641341656688, 3.667710319894053, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 31 (Ga) - [ 3.251846300588237, -0.288499780000000, 0.000000000000000 ] - [ 0.288499780000000, 3.251846300588233, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.742719647647058 ] - # 32 (Ga) - [ 3.251846300588237, -0.288499780000000, 0.000000000000000 ] - [ 0.288499780000000, 3.251846300588233, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.742719647647058 ] - # 33 (Ga) - [ 3.251846300588237, -0.288499780000000, 0.000000000000000 ] - [ 0.288499780000000, 3.251846300588233, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.742719647647058 ] - # 34 (Ga) - [ 3.251846300588237, -0.288499780000000, 0.000000000000000 ] - [ 0.288499780000000, 3.251846300588233, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.742719647647058 ] dielectric_constant: - [ 2.809008309999999, -0.000000070000000, 0.000000000000000 ] - [ 0.000000070000000, 2.809008310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.888369950000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0147349178648801, -0.0260192186997329, -0.0024253770368147 ] - [ -0.0191090530677194, 0.0131253843404520, 0.0190412283419558 ] - [ 0.0173626885121316, -0.0236242544633658, -0.0063585885761568 ] - [ -0.0073786458162273, -0.0270821792277657, 0.0105882554839712 ] - [ 0.0172773150281463, -0.0168391993713273, 0.0178307529272008 ] - [ -0.0093420166896065, -0.0274271979852206, 0.0077766017546629 ] - [ -0.0234482270972991, -0.0117670502703922, -0.0145505042499409 ] - [ -0.0067834368487348, -0.0215317003315132, 0.0197578051755032 ] - [ -0.0273647370950018, -0.0117267890182090, -0.0036950755126040 ] - [ -0.0104609134111100, 0.0201408280739566, 0.0196192847754596 ] - [ 0.0074894181478875, -0.0196810624895688, -0.0213673675282610 ] - [ 0.0078153154484438, 0.0160975656294227, -0.0240788127873395 ] - [ 0.0089575911823702, -0.0281570157126525, 0.0051907635629997 ] - [ 0.0010012599046268, 0.0260860847453540, 0.0147822075909384 ] - [ 0.0002463263014483, 0.0299550021597026, -0.0016239362565784 ] - [ -0.0297734877289177, -0.0036760046297399, 0.0001625374360439 ] - [ -0.0056199756989969, 0.0021550970783625, 0.0293899885968933 ] - [ -0.0051784580435266, -0.0115376297340968, -0.0272041664531432 ] - [ -0.0091033764071100, 0.0283452023595853, -0.0036983835907911 ] - [ -0.0033483024618119, 0.0044229931180958, -0.0294826390016481 ] - [ 0.0282682593980066, 0.0004474236855076, -0.0100352041659678 ] - [ 0.0101438752049395, -0.0195167346995248, -0.0204009524898956 ] - [ -0.0094354305478645, 0.0043241511385716, -0.0281473687457143 ] - [ 0.0126608843891990, -0.0201495814873725, 0.0182673581113163 ] - [ -0.0178777461160269, 0.0240764533306774, 0.0008429643092090 ] - [ -0.0266605189604777, -0.0015712028589609, -0.0136655790339817 ] - [ 0.0161048770827749, 0.0079463767890596, 0.0240309806307401 ] - [ 0.0068875513263657, -0.0191394911511745, 0.0220508846806832 ] - [ 0.0285656407481744, 0.0081834911378102, 0.0041273043798129 ] - [ -0.0078333558657222, 0.0099968759181103, -0.0271790545780912 ] - [ 0.0226340736423528, 0.0187340272030862, -0.0060609351676602 ] - [ -0.0046932403075648, 0.0256243627982223, 0.0148783576580390 ] - [ -0.0282824750860978, -0.0075183714920497, -0.0066011887650477 ] - [ -0.0088201378268253, 0.0105990076317051, 0.0266433144698414 ] - [ -0.0024468284696489, -0.0183012338861448, 0.0236448275249523 ] - [ -0.0189537158337568, -0.0039041613360522, -0.0229240960640823 ] - [ 0.0018924837343858, -0.0187107031697492, -0.0233736623619112 ] - [ -0.0251725978927799, -0.0152565606032413, 0.0057946245683424 ] - [ 0.0147304664459594, -0.0235169371921111, -0.0114003080391174 ] - [ -0.0138119911507848, 0.0182842507628044, 0.0193627238397270 ] - [ 0.0142194638251239, 0.0108552328946404, -0.0240825822396418 ] - [ 0.0250895594478227, -0.0153681082335362, -0.0058596293429267 ] - [ -0.0045762018805427, -0.0119597178996052, 0.0271297534841432 ] - [ -0.0255427312158773, -0.0026913827151731, 0.0155024301680063 ] - [ 0.0292579315906556, 0.0003669718752461, 0.0066210853097734 ] - [ -0.0076785787531862, 0.0285538687014277, -0.0050710955929409 ] - [ -0.0181028775250379, -0.0210412748756624, 0.0113820286821065 ] - [ 0.0247266530035344, -0.0099513762716104, 0.0137681785848250 ] - [ 0.0141291456075900, -0.0259478207667285, 0.0052036373679623 ] - [ 0.0052465235470419, -0.0177954823182519, -0.0235753006286477 ] - [ -0.0263053649688338, -0.0140873888928679, -0.0030940665858312 ] - [ 0.0064191010653509, -0.0225423448177773, 0.0187253259418692 ] - [ -0.0246991229594849, 0.0156758544410385, -0.0066498806437122 ] - [ -0.0236397953265929, 0.0161121689876905, 0.0090309516347337 ] - [ 0.0016003512700120, -0.0039716333522399, 0.0296928443286922 ] - [ 0.0139263903020631, 0.0024652561511976, 0.0264571004696959 ] - [ 0.0264079730578692, -0.0039686991978572, 0.0136699811869578 ] - [ 0.0039903318749949, 0.0274031427579681, 0.0115388482316832 ] - [ -0.0091941525588429, -0.0273111007734596, -0.0083409431880727 ] - [ 0.0000461339713686, 0.0290840956929402, 0.0073561708368269 ] - [ -0.0275058690138523, 0.0026223054843910, 0.0116854903080415 ] - [ 0.0022941904792947, 0.0149339899304923, 0.0259174195243405 ] - [ 0.0107682302851534, 0.0148145492039667, -0.0237607733125240 ] - [ 0.0143736307007553, -0.0230970182003674, -0.0126462045978311 ] - [ -0.0207453250057607, -0.0119418380999521, 0.0180838047213492 ] - [ 0.0198488505133976, 0.0224017482726871, -0.0020456802350203 ] - [ -0.0001272144269711, 0.0194161421194205, -0.0228691329456986 ] - [ 0.0227071492609604, 0.0195258279690836, 0.0017684497624246 ] - # 2 - [ -0.0194370355689539, 0.0049957283723394, -0.0222989763514164 ] - [ -0.0235137086153930, -0.0096065177637168, -0.0159630925451739 ] - [ -0.0149330274943061, 0.0156217172385935, -0.0208078504505326 ] - [ 0.0108799346403716, 0.0247244950721603, 0.0130509143606095 ] - [ -0.0033016620789927, 0.0044499276170202, -0.0294838459451854 ] - [ 0.0200603259663051, -0.0061291203151103, 0.0214480117094450 ] - [ -0.0041159045047149, -0.0283768385363871, -0.0088212450814998 ] - [ 0.0153710049215721, -0.0042524989355004, 0.0254096135449671 ] - [ -0.0009264327367697, -0.0289311266027979, -0.0078823623284596 ] - [ 0.0078945282540429, -0.0131759885566383, 0.0257695508148950 ] - [ 0.0244545567138534, -0.0125715046843360, 0.0119971632438942 ] - [ 0.0285000144779871, -0.0018827132921515, -0.0091763045619728 ] - [ 0.0010551509513898, 0.0099430312444550, 0.0282846740504743 ] - [ 0.0299308987031731, 0.0013502861178560, -0.0015225078720040 ] - [ -0.0055303173391373, -0.0058700758741677, -0.0288956363376886 ] - [ -0.0172025813194450, 0.0213400819814931, -0.0121931167865742 ] - [ 0.0189414842763642, 0.0208018625551503, -0.0104164623382838 ] - [ -0.0033262575633684, -0.0252370925823782, -0.0158753005833152 ] - [ -0.0160582632428815, -0.0187072033336263, 0.0170930607281635 ] - [ -0.0129805717651477, 0.0113250878889809, 0.0245610899790036 ] - [ -0.0099031262490396, 0.0250932113553370, -0.0131247413068590 ] - [ -0.0193052970472598, -0.0124058555908391, -0.0193235672942733 ] - [ 0.0110012442847547, -0.0221803526691825, -0.0169412095098856 ] - [ 0.0163418301589213, -0.0175421909547021, 0.0180337495703399 ] - [ -0.0294057482200445, 0.0039181436359796, -0.0044665559514221 ] - [ 0.0031860719439520, 0.0253667823869474, -0.0156963466099987 ] - [ 0.0006883548409583, -0.0280361069762260, -0.0106537727228686 ] - [ 0.0202578143396935, 0.0221023005931650, 0.0010532172937667 ] - [ 0.0127309321951845, 0.0268973849001652, -0.0038018483628332 ] - [ -0.0061127305186704, -0.0173578736438648, -0.0236925884649554 ] - [ 0.0277912022244156, 0.0064129031249916, 0.0093018144698286 ] - [ -0.0113193537520632, 0.0213793979221723, -0.0177424230341030 ] - [ 0.0111677472481558, -0.0019848259236138, -0.0277730424594472 ] - [ -0.0198254170094574, -0.0103650909750321, 0.0199879396006798 ] - [ 0.0015818534915041, -0.0224667435200952, 0.0198177489925995 ] - [ 0.0131757789444863, -0.0266857128518843, 0.0037777743173473 ] - [ 0.0051023867168567, 0.0287315146680221, 0.0069617321603805 ] - [ -0.0178204736809952, -0.0176115688776348, -0.0165004048269515 ] - [ 0.0087305973119135, 0.0144237185807097, 0.0248139681002797 ] - [ 0.0025824313430080, -0.0022402493368214, -0.0298045689663099 ] - [ -0.0181953295762906, -0.0237502389211131, -0.0022036634952301 ] - [ 0.0154668793245891, -0.0112930647057484, 0.0230920404795760 ] - [ 0.0088790805349313, 0.0177444656948609, 0.0225010192226510 ] - [ -0.0263196350896510, -0.0074167527101286, 0.0123397158794039 ] - [ -0.0206201954054775, 0.0207067806719593, 0.0067850405778668 ] - [ 0.0226691533397618, -0.0135035468214919, -0.0142745826593333 ] - [ 0.0288595226289558, 0.0058714974236715, 0.0057143216248834 ] - [ 0.0029164601841633, -0.0012901506345381, -0.0298300146049980 ] - [ 0.0127151394128223, -0.0264295666227420, -0.0063089807296056 ] - [ -0.0069182564369864, -0.0230293723330097, -0.0179383872691975 ] - [ 0.0137758260107087, -0.0166529119931405, 0.0208064206405474 ] - [ -0.0281514829869419, 0.0064180184038363, 0.0081426681993030 ] - [ 0.0053144106584155, -0.0281668054051120, 0.0088537061519045 ] - [ -0.0256482858078637, 0.0146241585719998, -0.0053197200282666 ] - [ -0.0170426363137566, -0.0234667003835627, 0.0076721913808979 ] - [ -0.0224005583706299, 0.0040107084892996, 0.0195481252834604 ] - [ -0.0100169376917383, 0.0281549629453258, 0.0026379956078739 ] - [ -0.0298420348060362, 0.0030051655858889, 0.0006495678846076 ] - [ -0.0276071981526575, 0.0052411187252538, 0.0105058690581836 ] - [ 0.0231034106564617, -0.0063421324364300, -0.0180557406992257 ] - 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