# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0cddae30-ae8b-4002-85b1-4fe23b1b5373/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 Na3Ir(NO2)6 / R-3m (166) / materials id 22102](https://mdr.nims.go.jp/datasets/d12be6c8-5d80-4cd2-acc0-be681395bc5c) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.666666666666667, 0.333333333333333, 0.067574910000008 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.666666666666667, 0.333333333333333, 0.599091756666659 ] mass: 22.989769 reduced_to: 56 - symbol: Na # 63 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833333333333333 ] mass: 22.989769 reduced_to: 57 - symbol: Ir # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 64 - symbol: Ir # 65 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 192.217000 reduced_to: 64 - symbol: Ir # 66 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 192.217000 reduced_to: 64nac: born_effective_charge: - # 1 (N) - [ 1.596859351449024, -0.734817281951555, -0.178035558419799 ] - [ -0.734817281951578, 0.748365440369158, 0.102788877578997 ] - [ -0.110869669578998, 0.064010633576398, 2.327742699090910 ] - # 2 (N) - [ 0.324118484829235, -0.000000000000012, 0.000000000000001 ] - [ -0.000000000000000, 2.021106306988946, -0.205577755157994 ] - [ 0.000000000000000, -0.128021267152798, 2.327742699090910 ] - # 3 (N) - [ 1.596859351449014, 0.734817281951567, 0.178035558419797 ] - [ 0.734817281951578, 0.748365440369169, 0.102788877578997 ] - [ 0.110869669578998, 0.064010633576400, 2.327742699090910 ] - # 4 (N) - [ 1.596859351449014, 0.734817281951567, 0.178035558419797 ] - [ 0.734817281951578, 0.748365440369169, 0.102788877578997 ] - [ 0.110869669578998, 0.064010633576400, 2.327742699090910 ] - # 5 (N) - [ 1.596859351449024, -0.734817281951555, -0.178035558419799 ] - [ -0.734817281951578, 0.748365440369158, 0.102788877578997 ] - [ -0.110869669578998, 0.064010633576398, 2.327742699090910 ] - # 6 (N) - [ 0.324118484829235, -0.000000000000012, 0.000000000000001 ] - [ -0.000000000000000, 2.021106306988946, -0.205577755157994 ] - [ 0.000000000000000, -0.128021267152798, 2.327742699090910 ] - # 7 (O) - [ -0.758699415797134, -0.175048669931480, 0.120798910110001 ] - [ -0.175048669931483, -0.556570622384684, 0.069743283269824 ] - [ 0.277577780573837, 0.160259606335364, -1.931045340909090 ] - # 8 (O) - [ -0.758699415797134, -0.175048669931480, 0.120798910110001 ] - [ -0.175048669931483, -0.556570622384684, 0.069743283269824 ] - [ 0.277577780573837, 0.160259606335364, -1.931045340909090 ] - # 9 (O) - [ -0.455506225678456, 0.000000000000003, 0.000000000000001 ] - [ -0.000000000000000, -0.859763812503362, -0.139486566539648 ] - [ 0.000000000000000, -0.320519212670724, -1.931045340909090 ] - # 10 (O) - [ -0.758699415797137, 0.175048669931477, -0.120798910110002 ] - [ 0.175048669931483, -0.556570622384681, 0.069743283269824 ] - [ -0.277577780573837, 0.160259606335360, -1.931045340909090 ] - # 11 (O) - [ -1.597245612531935, 0.687215836926715, 0.235970201307066 ] - [ 0.687215836926737, -0.803717115649883, -0.136237459245366 ] - [ 0.260141597586025, -0.150192821393707, -0.958009000909092 ] - # 12 (O) - [ -0.406952867208867, 0.000000000000011, -0.000000000000002 ] - [ -0.000000000000000, -1.994009860972951, 0.272474918490731 ] - [ 0.000000000000000, 0.300385642787418, -0.958009000909092 ] - # 13 (O) - [ -1.597245612531925, -0.687215836926726, -0.235970201307064 ] - [ -0.687215836926737, -0.803717115649893, -0.136237459245366 ] - [ -0.260141597586025, -0.150192821393711, -0.958009000909092 ] - # 14 (O) - [ -1.597245612531925, -0.687215836926726, -0.235970201307064 ] - [ -0.687215836926737, -0.803717115649893, -0.136237459245366 ] - [ -0.260141597586025, -0.150192821393711, -0.958009000909092 ] - # 15 (O) - [ -1.597245612531935, 0.687215836926715, 0.235970201307066 ] - [ 0.687215836926737, -0.803717115649883, -0.136237459245366 ] - [ 0.260141597586025, -0.150192821393707, -0.958009000909092 ] - # 16 (O) - [ -0.406952867208867, 0.000000000000011, -0.000000000000002 ] - [ -0.000000000000000, -1.994009860972951, 0.272474918490731 ] - [ 0.000000000000000, 0.300385642787418, -0.958009000909092 ] - # 17 (O) - [ -0.758699415797137, 0.175048669931477, -0.120798910110002 ] - [ 0.175048669931483, -0.556570622384681, 0.069743283269824 ] - [ -0.277577780573837, 0.160259606335360, -1.931045340909090 ] - # 18 (O) - [ -0.455506225678456, 0.000000000000003, 0.000000000000001 ] - [ -0.000000000000000, -0.859763812503362, -0.139486566539648 ] - [ 0.000000000000000, -0.320519212670724, -1.931045340909090 ] - # 19 (Na) - [ 1.177145560909091, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.177145560909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.480932029090907 ] - # 20 (Na) - [ 1.177145560909091, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.177145560909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.480932029090907 ] - # 21 (Na) - [ 1.493006790909092, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.493006790909092, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.979910029090908 ] - # 22 (Ir) - [ 0.265726010909091, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.265726010909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.573904230909092 ] dielectric_constant: - [ 2.842649070000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.842649070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.275345260000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0257354388818553, -0.0094770465978139, 0.0121602949528848 ] - [ 0.0278164367057776, 0.0103885065101446, -0.0042807454353363 ] - [ 0.0056762212135709, 0.0251249124870273, -0.0153791835041339 ] - [ -0.0017540230340847, 0.0298877741386925, 0.0019090207516961 ] - [ -0.0205603826660633, -0.0218459098415865, -0.0001639750539452 ] - [ -0.0105445607647993, -0.0009752459987943, 0.0280688641294815 ] - [ 0.0203306595071274, 0.0007947807040551, 0.0220461472288859 ] - [ -0.0015398614896284, 0.0288609471962293, 0.0080420490877154 ] - [ 0.0201216978388994, -0.0193814803015097, -0.0109304847743465 ] - [ -0.0038962441895652, 0.0024126009397489, 0.0296479111898427 ] - [ 0.0071492752278568, 0.0252760838672811, 0.0144916337260684 ] - [ 0.0085012982268916, 0.0201425947221563, 0.0205427312282571 ] - [ 0.0184566375222248, 0.0235758406533535, 0.0018794331222181 ] - [ -0.0059845624463227, 0.0082886714415722, 0.0282043070834887 ] - [ 0.0061654943600205, 0.0275803170042170, -0.0100654256364774 ] - [ 0.0212178087765163, 0.0205979045423402, 0.0050528129975120 ] - [ 0.0219266338472147, -0.0194979971247339, -0.0062490668306592 ] - [ -0.0049599711612554, 0.0288637342551952, -0.0065025787903710 ] - [ 0.0055610660679465, 0.0275136213009455, 0.0105865569046829 ] - [ 0.0231478135962889, -0.0187031153739661, 0.0037910685854488 ] - [ -0.0096552378661748, -0.0169579006665787, 0.0227860919582546 ] - [ -0.0195802012751508, -0.0078087733890419, -0.0213456969008551 ] - [ 0.0055061732256669, 0.0096102327323428, 0.0278805574413274 ] - [ -0.0194366787739152, -0.0129401735669051, 0.0188352708050085 ] - [ -0.0149822490957140, 0.0165937339879586, 0.0200045046019851 ] - [ 0.0022786858820078, -0.0295206467780372, -0.0048310458968532 ] - [ 0.0098522700831259, 0.0266059634239792, -0.0097496402236710 ] - [ -0.0011806802770703, -0.0143641575980993, 0.0263111567700910 ] - [ 0.0197280364749119, -0.0129745912087733, 0.0185057980052136 ] - [ 0.0149534450271046, -0.0244754681445109, 0.0087946541107877 ] - [ -0.0166016349942643, -0.0113874632863680, -0.0222421086099956 ] - [ 0.0111508769130257, 0.0225860489302802, 0.0162950402819244 ] - [ -0.0225414005033445, -0.0136327839565018, -0.0143538310197371 ] - [ -0.0253910328245456, 0.0157472209046540, -0.0027056396439430 ] - [ -0.0223609073935623, -0.0037213911362293, 0.0196504724764502 ] - [ -0.0055397488907445, 0.0215282352485895, -0.0201456265553812 ] - [ -0.0113025485972437, 0.0264029360944985, -0.0086681809393189 ] - [ -0.0003760416154539, -0.0197682764108363, 0.0225626647461735 ] - [ 0.0229721138160620, 0.0121315587106191, -0.0150035752430112 ] - [ -0.0213605615800243, 0.0196066923918693, 0.0077009104940005 ] - [ 0.0188211231399165, -0.0232687476830785, 0.0020810346016661 ] - [ 0.0174878577673526, 0.0236475328130864, -0.0059134611322682 ] - [ -0.0140876556547661, -0.0015816283357869, -0.0264392966994240 ] - [ -0.0156222870088542, -0.0256113789860908, -0.0000376170681219 ] - [ 0.0029625675773472, 0.0120442956883429, -0.0273158952758539 ] - [ -0.0209586819246268, -0.0214632456328301, 0.0002504773185745 ] - [ -0.0148642854998799, -0.0243429554086768, -0.0092991149336501 ] - [ 0.0124383446349186, 0.0272527407117993, -0.0016049007565675 ] - [ 0.0259806442656201, -0.0149706076943399, 0.0009418220667800 ] - [ 0.0256129595268699, 0.0019809673015280, 0.0154936139368839 ] - [ 0.0003119878215135, 0.0017217941168359, 0.0299489246654777 ] - [ -0.0292721366557194, -0.0065609452110718, -0.0003098605270168 ] - [ -0.0224144024758003, 0.0140087790573113, -0.0141897382278981 ] - [ -0.0189785915419045, -0.0228426775312715, -0.0042456031712695 ] - [ -0.0025765818739592, -0.0278849183816759, -0.0107606948053579 ] - [ -0.0119798793448738, -0.0158546563271088, 0.0224747049731811 ] - [ -0.0242225913092099, -0.0096906948914996, 0.0148106888019043 ] - [ 0.0220044830485082, -0.0163979105672808, 0.0121206953098976 ] - [ 0.0051802825590306, -0.0133346426261004, -0.0263695274633959 ] - [ -0.0245702424254614, -0.0157234724659368, 0.0070053979734904 ] - [ 0.0294938780033963, 0.0054506006092470, -0.0006341240566739 ] - [ 0.0275924539965943, -0.0098657636535518, 0.0064283115962190 ] - [ -0.0042560293287347, -0.0295296132771297, -0.0031445435370043 ] - [ -0.0000192377288296, -0.0050495917618179, -0.0295719673499882 ] - [ 0.0170063040161338, 0.0135387731213498, -0.0206757647036197 ] - [ 0.0074834351556779, -0.0290506668298392, -0.0002386524930581 ] - # 2 - [ -0.0010624080235512, -0.0031731155484797, -0.0298127930074908 ] - [ 0.0123310540670461, -0.0242217975645543, -0.0126984104649888 ] - [ 0.0014583415700021, -0.0083310218549092, 0.0287831081490208 ] - 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[ -0.0257576139111578, -0.0081025189432415, 0.0130726627883588 ] - [ 0.0229742826943418, -0.0155402587384450, -0.0114316531185411 ] - [ 0.0165480765851121, -0.0189239744999835, 0.0163720600553882 ] - [ 0.0244503297683602, 0.0006042429302540, -0.0173728600034559 ] - [ 0.0003575367926600, -0.0081884515936940, -0.0288586456359204 ] - [ 0.0191440718032489, -0.0197433349819983, -0.0119877119827202 ] - [ -0.0223607886714186, -0.0116952640257502, -0.0162239307616913 ] - [ 0.0277515602209271, -0.0099475172439415, 0.0055585794935167 ] - [ -0.0143248772632725, 0.0253087542492763, 0.0073664679285202 ] - [ 0.0099961755194648, 0.0275610700206753, -0.0063611236664199 ] - [ 0.0124276148031150, -0.0258274373194794, 0.0088599024720231 ] - [ 0.0257377889681711, 0.0089834699936635, -0.0125245153959279 ] - [ -0.0004183947045861, 0.0277883947809310, -0.0112973475369353 ] - [ -0.0123628095024475, 0.0229943842625576, 0.0147790132820848 ] - [ -0.0108891128470378, 0.0149860370816699, 0.0235975827997549 ] - [ -0.0026666732013653, 0.0281202229578329, 0.0101065283277142 ] - [ -0.0225007465785860, 0.0020619557968449, 0.0197348610762303 ] - [ -0.0153935078643398, -0.0034200128334948, 0.0255214307563122 ] - [ -0.0002996628505683, -0.0231255143305998, 0.0191081341088347 ] - [ -0.0021539044507643, -0.0056487947168845, -0.0293845505982902 ] - [ -0.0187655774636100, 0.0085732926326592, 0.0217796179005061 ] - [ -0.0161230673359496, 0.0099980033669777, -0.0232397639479049 ] - [ 0.0218049513512642, -0.0184891927027794, -0.0090936158797526 ] - [ 0.0096788572081755, -0.0209250880531271, 0.0191953226884214 ] - [ -0.0223403179374967, -0.0087490682684352, 0.0180101082419242 ] - [ 0.0150311469827893, -0.0207248441543822, 0.0156379491992509 ] - [ 0.0053905337533415, 0.0279759653449899, -0.0093961432976520 ] - [ 0.0209142721968307, -0.0214583674677104, -0.0014600288002572 ] - [ 0.0199812815149997, 0.0220214986828179, -0.0039751710379534 ] - [ -0.0141516409559998, -0.0252070489978375, 0.0080209562443071 ] - [ -0.0218703878610570, -0.0160570428178269, 0.0128006839955294 ] - [ 0.0234681699473650, -0.0139100861559098, 0.0124801643601661 ] - [ 0.0291330627071066, 0.0053470961547846, 0.0047616404752233 ] - [ -0.0198283409941517, -0.0220058620485700, -0.0047517290451949 ] - [ -0.0187876604140028, 0.0144941802231927, -0.0183559950922233 ] - [ 0.0128068307319495, -0.0176206311568088, 0.0206276136341287 ] - [ -0.0147969689163580, -0.0237733330309877, -0.0107646805566204 ] - [ -0.0225239741558732, -0.0085238803378330, 0.0178889365869483 ] - [ -0.0069718912770550, -0.0015568510145209, 0.0291370716946557 ] - [ -0.0012007400483512, -0.0295706950627599, -0.0049124552762902 ] - [ 0.0283175952069060, -0.0065279378131031, 0.0074498207767753 ] - [ -0.0286629661550534, -0.0054429795937827, 0.0069862968972072 ] - [ 0.0160153964098326, -0.0001384081278699, 0.0253670637052470 ] - [ 0.0230838229564816, 0.0122988429908816, -0.0146927049517594 ] - [ 0.0144565263683412, 0.0261576041127625, 0.0026054927444619 ] - [ -0.0122226845228685, 0.0114394328715662, -0.0248946853491134 ] - [ 0.0295861363771909, -0.0001670185049102, -0.0049631279541513 ] - 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