# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e12206c1-2f12-4757-9355-656cb7b4693a/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 Rb2SO4 / Pnma (62) / materials id 3372](https://mdr.nims.go.jp/datasets/29c06828-b909-478d-8ac3-2b9c3fd6aa55) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.841506399999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Rb # 112 coordinates: [ 0.663863755000002, 0.875000000000000, 0.909670430000005 ] mass: 85.467800 reduced_to: 109nac: born_effective_charge: - # 1 (O) - [ -1.191640058571429, 0.296490140000000, 0.172939090000000 ] - [ 0.317983840000000, -1.838357481428572, -0.445394940000000 ] - [ 0.145952610000000, -0.424257120000000, -1.274464071428572 ] - # 2 (O) - [ -1.191640058571429, -0.296490140000000, 0.172939090000000 ] - [ -0.317983840000000, -1.838357481428572, 0.445394940000000 ] - [ 0.145952610000000, 0.424257120000000, -1.274464071428572 ] - # 3 (O) - [ -1.191640058571429, -0.296490140000000, -0.172939090000000 ] - [ -0.317983840000000, -1.838357481428572, -0.445394940000000 ] - [ -0.145952610000000, -0.424257120000000, -1.274464071428572 ] - # 4 (O) - [ -1.191640058571429, 0.296490140000000, -0.172939090000000 ] - [ 0.317983840000000, -1.838357481428572, 0.445394940000000 ] - [ -0.145952610000000, 0.424257120000000, -1.274464071428572 ] - # 5 (O) - [ -1.191640058571429, 0.296490140000000, 0.172939090000000 ] - [ 0.317983840000000, -1.838357481428572, -0.445394940000000 ] - [ 0.145952610000000, -0.424257120000000, -1.274464071428572 ] - # 6 (O) - [ -1.191640058571429, -0.296490140000000, 0.172939090000000 ] - [ -0.317983840000000, -1.838357481428572, 0.445394940000000 ] - [ 0.145952610000000, 0.424257120000000, -1.274464071428572 ] - # 7 (O) - [ -1.191640058571429, -0.296490140000000, -0.172939090000000 ] - [ -0.317983840000000, -1.838357481428572, -0.445394940000000 ] - [ -0.145952610000000, -0.424257120000000, -1.274464071428572 ] - # 8 (O) - [ -1.191640058571429, 0.296490140000000, -0.172939090000000 ] - [ 0.317983840000000, -1.838357481428572, 0.445394940000000 ] - [ -0.145952610000000, 0.424257120000000, -1.274464071428572 ] - # 9 (O) - [ -1.160223298571429, 0.000000000000000, -0.323087330000000 ] - [ 0.000000000000000, -1.086364401428571, 0.000000000000000 ] - [ -0.308853760000000, 0.000000000000000, -2.068483191428571 ] - # 10 (O) - [ -1.160223298571429, 0.000000000000000, -0.323087330000000 ] - [ 0.000000000000000, -1.086364401428571, 0.000000000000000 ] - [ -0.308853760000000, 0.000000000000000, -2.068483191428571 ] - # 11 (O) - [ -1.160223298571429, 0.000000000000000, 0.323087330000000 ] - [ 0.000000000000000, -1.086364401428571, 0.000000000000000 ] - [ 0.308853760000000, 0.000000000000000, -2.068483191428571 ] - # 12 (O) - [ -1.160223298571429, 0.000000000000000, 0.323087330000000 ] - [ 0.000000000000000, -1.086364401428571, 0.000000000000000 ] - [ 0.308853760000000, 0.000000000000000, -2.068483191428571 ] - # 13 (O) - [ -2.152637768571429, 0.000000000000000, -0.004485690000000 ] - [ 0.000000000000000, -0.985366431428571, 0.000000000000000 ] - [ 0.018804240000000, 0.000000000000000, -1.020768911428571 ] - # 14 (O) - [ -2.152637768571429, 0.000000000000000, -0.004485690000000 ] - [ 0.000000000000000, -0.985366431428571, 0.000000000000000 ] - [ 0.018804240000000, 0.000000000000000, -1.020768911428571 ] - # 15 (O) - [ -2.152637768571429, 0.000000000000000, 0.004485690000000 ] - [ 0.000000000000000, -0.985366431428571, 0.000000000000000 ] - [ -0.018804240000000, 0.000000000000000, -1.020768911428571 ] - # 16 (O) - [ -2.152637768571429, 0.000000000000000, 0.004485690000000 ] - [ 0.000000000000000, -0.985366431428571, 0.000000000000000 ] - [ -0.018804240000000, 0.000000000000000, -1.020768911428571 ] - # 17 (S) - [ 3.134312151428571, 0.000000000000000, -0.006319990000000 ] - [ 0.000000000000000, 3.182210328571429, 0.000000000000000 ] - [ 0.024505440000000, 0.000000000000000, 3.086571388571429 ] - # 18 (S) - [ 3.134312151428571, 0.000000000000000, -0.006319990000000 ] - [ 0.000000000000000, 3.182210328571429, 0.000000000000000 ] - [ 0.024505440000000, 0.000000000000000, 3.086571388571429 ] - # 19 (S) - [ 3.134312151428571, 0.000000000000000, 0.006319990000000 ] - [ 0.000000000000000, 3.182210328571429, 0.000000000000000 ] - [ -0.024505440000000, 0.000000000000000, 3.086571388571429 ] - # 20 (S) - [ 3.134312151428571, 0.000000000000000, 0.006319990000000 ] - [ 0.000000000000000, 3.182210328571429, 0.000000000000000 ] - [ -0.024505440000000, 0.000000000000000, 3.086571388571429 ] - # 21 (Rb) - [ 1.250447681428571, 0.000000000000000, -0.013403550000000 ] - [ 0.000000000000000, 1.320609438571428, 0.000000000000000 ] - [ -0.003638400000000, 0.000000000000000, 1.340507788571429 ] - # 22 (Rb) - [ 1.250447681428571, 0.000000000000000, -0.013403550000000 ] - [ 0.000000000000000, 1.320609438571428, 0.000000000000000 ] - [ -0.003638400000000, 0.000000000000000, 1.340507788571429 ] - # 23 (Rb) - [ 1.250447681428571, 0.000000000000000, 0.013403550000000 ] - [ 0.000000000000000, 1.320609438571428, 0.000000000000000 ] - [ 0.003638400000000, 0.000000000000000, 1.340507788571429 ] - # 24 (Rb) - [ 1.250447681428571, 0.000000000000000, 0.013403550000000 ] - [ 0.000000000000000, 1.320609438571428, 0.000000000000000 ] - [ 0.003638400000000, 0.000000000000000, 1.340507788571429 ] - # 25 (Rb) - [ 1.311381351428571, 0.000000000000000, 0.001540870000000 ] - [ 0.000000000000000, 1.245626028571429, 0.000000000000000 ] - [ -0.027269180000000, 0.000000000000000, 1.211101068571429 ] - # 26 (Rb) - [ 1.311381351428571, 0.000000000000000, 0.001540870000000 ] - [ 0.000000000000000, 1.245626028571429, 0.000000000000000 ] - [ -0.027269180000000, 0.000000000000000, 1.211101068571429 ] - # 27 (Rb) - [ 1.311381351428571, 0.000000000000000, -0.001540870000000 ] - [ 0.000000000000000, 1.245626028571429, 0.000000000000000 ] - [ 0.027269180000000, 0.000000000000000, 1.211101068571429 ] - # 28 (Rb) - [ 1.311381351428571, 0.000000000000000, -0.001540870000000 ] - [ 0.000000000000000, 1.245626028571429, 0.000000000000000 ] - [ 0.027269180000000, 0.000000000000000, 1.211101068571429 ] dielectric_constant: - [ 2.432603120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.435077010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.427432630000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0267117995829676, -0.0048583786522375, 0.0127622850583606 ] - [ -0.0234861726054605, -0.0186609869556132, -0.0004089770029615 ] - [ 0.0100571911249756, 0.0168208879423818, 0.0227136662717745 ] - [ -0.0013907724498464, 0.0234416025453066, 0.0186696818960748 ] - [ -0.0085441275244715, 0.0287448716933434, 0.0008545385765382 ] - [ -0.0083352324916539, -0.0169829395372848, -0.0232831197218716 ] - [ 0.0077191639190804, 0.0038324251866352, 0.0287354663365537 ] - [ 0.0007350112957874, -0.0270939121450037, 0.0128600032299329 ] - [ -0.0245812053749069, -0.0169897194569737, -0.0026671661159318 ] - [ 0.0054513237909263, -0.0206944544075250, -0.0210243341321753 ] - [ 0.0225277976410133, 0.0151429136218369, -0.0127746037311199 ] - [ 0.0023118051726810, 0.0298906473120261, -0.0010976156484079 ] - [ -0.0062438379804227, -0.0274166989008618, 0.0104565342563258 ] - [ 0.0244424996111343, 0.0173578705455347, -0.0011262960908040 ] - [ -0.0284331847622952, 0.0082580807420788, 0.0048330225253449 ] - [ 0.0255354091929319, 0.0154680770115732, 0.0029464335922552 ] - [ 0.0209669196364438, -0.0001937172808948, -0.0214557860395277 ] - [ -0.0221961794073472, 0.0026562967042171, 0.0200068415182412 ] - [ -0.0166646883631187, 0.0227918120414445, -0.0101400919930542 ] - [ 0.0137426878253016, -0.0039537798379074, 0.0263724507076924 ] - [ 0.0004324138502115, 0.0299233291362652, -0.0020993788759748 ] - [ -0.0229102377977333, 0.0030681726530675, -0.0191234756417938 ] - [ -0.0040141631985761, -0.0255130126029950, -0.0152634426567081 ] - [ -0.0062085648379038, 0.0218045490705196, 0.0196472736654440 ] - [ 0.0060870449019044, -0.0245808919286506, 0.0160850127868833 ] - [ -0.0046269419513335, 0.0110831701475667, -0.0274909939372711 ] - [ 0.0124627649214420, -0.0235272910206912, 0.0138255584965158 ] - [ 0.0040062151475863, 0.0132721737867356, -0.0266045041894401 ] - [ -0.0167800545166840, 0.0197069693319941, -0.0151678980140610 ] - [ 0.0208916424971036, 0.0130100225612445, -0.0171545500299228 ] - [ 0.0044297706472685, 0.0291269778690030, 0.0056565265164419 ] - [ 0.0171635004521117, -0.0245279028758300, -0.0019483923486334 ] - [ -0.0056152457127740, -0.0280754076142568, 0.0089577063402696 ] - [ -0.0101905997742127, 0.0198363554785301, 0.0200666558641744 ] - [ -0.0108436036806361, -0.0048431323751424, -0.0275492346175741 ] - [ 0.0108590562100683, 0.0249833499488210, 0.0125663488556272 ] - [ -0.0201155925837624, -0.0187047525813142, 0.0120621376992598 ] - [ -0.0298244412047900, 0.0008504567243356, -0.0031272080490526 ] - [ 0.0028615113859544, 0.0031174271167729, -0.0297000572517910 ] - [ 0.0254263334613675, 0.0120656570620510, 0.0103885266699528 ] - [ 0.0005209047324072, -0.0224924026184260, 0.0198449107508796 ] - [ 0.0133180230047403, -0.0157376586617486, 0.0217934935953715 ] - [ 0.0092864672783205, -0.0283090021121114, 0.0035159529156624 ] - [ 0.0247221607624191, 0.0155081718363163, -0.0069506383543090 ] - [ 0.0251300657245033, -0.0161480403236076, -0.0027785950387357 ] - [ -0.0098671289979343, 0.0178917730961655, -0.0219664339575966 ] - [ 0.0162660900231466, -0.0029149967838546, 0.0250383128247294 ] - [ 0.0216955988709965, -0.0127498689067049, -0.0163322329303330 ] - [ -0.0200071903834015, -0.0180696836620157, 0.0131605039917555 ] - [ -0.0228735786078534, -0.0181358698952336, -0.0069202330028337 ] - [ -0.0095672139370902, -0.0000039246303925, 0.0284335787771998 ] - [ 0.0173745603076966, 0.0089109211006004, 0.0227754284098694 ] - [ 0.0103346180637910, -0.0240934023673354, -0.0145843625791887 ] - [ 0.0067985363940776, 0.0233241062873693, -0.0176001695671917 ] - [ -0.0243790654236118, -0.0047116780452031, -0.0168363077623809 ] - [ -0.0098150655446378, 0.0241991926044047, -0.0147669755078482 ] - [ -0.0101623970152598, 0.0075108656087359, 0.0272086858321336 ] - [ -0.0205273857439994, -0.0175196013487809, 0.0131030531975127 ] - [ 0.0045743531361501, 0.0272499208142719, 0.0116840536202854 ] - [ -0.0158956146392444, -0.0045899231346912, 0.0250252280880368 ] - [ 0.0265694464520767, 0.0057943190131841, 0.0126684798773840 ] - [ -0.0159427134693610, 0.0174736253986797, 0.0184527044809283 ] - [ -0.0297792843184163, -0.0009432120278117, -0.0035077879858280 ] - [ 0.0177290466771623, -0.0183305578303812, -0.0158009984983877 ] - [ 0.0217105715913763, -0.0125188072884478, 0.0164903167116472 ] - [ 0.0123899328866366, -0.0266834261827012, -0.0058723360102244 ] - [ 0.0078952210720256, 0.0277085188835509, -0.0083608292354135 ] - [ 0.0022535365292061, -0.0270699327241401, 0.0127334329786614 ] - [ 0.0147801591760034, 0.0259069994937863, -0.0032209116661213 ] - [ -0.0072259068404594, 0.0099946690080136, -0.0273476299110774 ] - [ 0.0059698823428529, -0.0266681311932303, 0.0123762386641964 ] - [ -0.0123184324898061, 0.0267196211898472, -0.0058581622088462 ] - [ 0.0205786132724146, 0.0112399103210837, -0.0187132330653577 ] - [ -0.0241116449355984, -0.0151697425847005, -0.0094078418573845 ] - [ -0.0097482941966095, 0.0126545430616675, 0.0253935680863630 ] - [ 0.0298007991714949, -0.0029909515138427, -0.0017223756216551 ] - [ 0.0122198166037877, -0.0094648627005580, 0.0257117182667627 ] - [ 0.0264971212592827, 0.0061319946984908, 0.0126610112545780 ] - [ -0.0212886938944434, -0.0025863109759846, 0.0209786202550166 ] - [ -0.0053560447852731, 0.0071277256485165, 0.0286445162524632 ] - [ 0.0277853288926025, 0.0095681259167014, -0.0060354340997197 ] - [ 0.0138492186910357, -0.0253716044749851, -0.0080299955176067 ] - [ -0.0026531241086085, -0.0036441879703516, 0.0296594137922695 ] - [ 0.0285065756531853, 0.0057152543656858, 0.0073966892637676 ] - [ 0.0099031266347096, -0.0253047514378076, 0.0127121059438505 ] - [ 0.0243811983690721, -0.0030975053472327, -0.0172035643606731 ] - [ -0.0221834033655898, 0.0177936175276189, 0.0095542550939544 ] - [ -0.0181814360741839, 0.0237011251250558, 0.0027734545402456 ] - [ -0.0089904217028979, 0.0247369773559488, 0.0143963283129879 ] - [ 0.0066829346597589, 0.0138889903551666, -0.0257377996582358 ] - [ -0.0263024204544749, -0.0119751617715965, 0.0080484892234576 ] - [ 0.0110690113347712, -0.0099151651049148, 0.0260608228767433 ] - [ -0.0074550260102315, -0.0097038475816572, 0.0273908365936263 ] - [ 0.0299248113233955, -0.0019660945808184, -0.0008000870942937 ] - [ 0.0287815417046534, 0.0077091839964944, 0.0034916098309362 ] - [ 0.0183232685312304, -0.0199737249348247, -0.0128572214167908 ] - [ -0.0054645741859781, 0.0087020444104525, -0.0281853304405759 ] - [ -0.0087658910855121, 0.0105872377421783, -0.0266658873932134 ] - [ -0.0244785114688181, 0.0173313566386259, 0.0006531105080297 ] - [ -0.0277049528935445, 0.0090678156151602, -0.0070859230263911 ] - [ 0.0131296709843487, -0.0009924123712755, -0.0269560170931852 ] - [ 0.0299109967506611, 0.0014735949340383, -0.0017778614547597 ] - [ -0.0280518386854116, 0.0079353856711599, 0.0070798305500622 ] - [ 0.0238714698549530, -0.0181369515114364, 0.0010972314413451 ] - [ -0.0020985417574693, -0.0103765784171379, -0.0280699615754127 ] - [ 0.0294597065082388, -0.0022171691644619, 0.0052163064849177 ] - [ 0.0198245658498654, 0.0077677625033384, -0.0211340591121554 ] - [ 0.0155949816005276, -0.0135129310951401, 0.0217760704007220 ] - [ -0.0083162029917033, -0.0095564001280107, 0.0271940431785004 ] - [ -0.0298628626539444, -0.0007075440138022, 0.0027764753880026 ] - [ -0.0012378585488111, -0.0047218341434777, 0.0296002025083381 ] - [ 0.0119092486862321, 0.0063419135350358, 0.0267945876707145 ] - # 2 - [ 0.0118285745278072, 0.0116935603169173, 0.0249668875063498 ] - 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