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PO_1001276909693714753344994 | 10012769096937147533449943721222207669451500004585542673052757716093037486853765122233245319512315963987671171792753639145802899291980972738757402564202262 | 2025-04-16T22:04:30 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 1.374556 | indirect | null | null | null | null | null | null | CO_1276640755545553086308486 | 12766407555455530863084868097609798164655079485578021458051025629020938728126594085816834282824866156863786422454321443395012709141923645507278771270815566 | 6708723418920117688893095720642064075977922635804979834506355007579648591101167176610406288624089565473386485284684605876444173100676680248241512362586874 | [
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[
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11.106204378250025
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true,
true,
true
] | K4Sb4Se8 | KSbSe2 | A2BC | [
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"Sb",
"Se"
] | [
0.25,
0.25,
0.5
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51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
19,
19,
19,
19
] | 16 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2426/MD_4081459603630227375742426.json | data/MD/9744/MD_1268333774639989695659744.json | null | {"ICSD_number": "100125", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-9275", "Space_group_rlx": 2, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.5372712969888367 0.0313431578513971 0.0302175910414569\n -1.4589238644248863 6.3963030836428425 0.0310731946048615\n -2.0324355636857390 -2.5259991649620273 12.1821361648998110\n Sb Se K \n 4 8 4\nSelective dynamics\nDirect\n 0.4225579534784828 0.8039869969816993 0.3522830594911183 T T T\n 0.5774420465215172 0.1960130030183008 0.6477169405088817 T T T\n 0.9926191183540951 0.7782466027197491 0.0889043917191984 T T T\n 0.0073808816459050 0.2217533972802509 0.9110956082808016 T T T\n 0.4416277385615071 0.7849270933438731 0.5922027057566449 T T T\n 0.5583722614384928 0.2150729066561269 0.4077972942433552 T T T\n 0.9732224480803672 0.8150250528399872 0.8651096190703419 T T T\n 0.0267775519196328 0.1849749471600129 0.1348903809296580 T T T\n 0.0085363523517641 0.7445550254554283 0.3251532536279811 T T T\n 0.9914636476482360 0.2554449745445719 0.6748467463720189 T T T\n 0.3974351791187898 0.7812087414794404 0.1219569494186744 T T T\n 0.6025648208812101 0.2187912585205596 0.8780430505813255 T T T\n 0.9265511854624349 0.7350058428880661 0.5910854112370981 T T T\n 0.0734488145375651 0.2649941571119339 0.4089145887629019 T T T\n 0.4394296520822318 0.6859397260478791 0.8475326770502382 T T T\n 0.5605703479177682 0.3140602739521209 0.1524673229497619 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12683337746399896956597442295405959067859011335372295852288487502654145556792856008514656501907548998657626554150341722014096904382719711613871917198936815", "id": "MD_1268333774639989695659744"} | {"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"} |
PO_1001217989763544492604698 | 10012179897635444926046983173042060917138685896292726443313774444118650919932380954785276905993839302498904710168654211375358146019812349670929082585121852 | 2025-04-16T21:44:51 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 2.622832 | indirect | null | null | null | null | null | null | CO_6978900633158133189931849 | 6978900633158133189931849882227474817832179254742310230349479282984245952263525748108354462167082649376207849714538090536223934348903573812548125362220177 | 13271723141396345650854217216283587805633353482354955865421596311831834335513734429774181668255267855430601117741660351898475831604906178953007291690074203 | [
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2.812727908723318
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true,
true,
true
] | Na4O18Te8 | Na2O9Te4 | A9B4C2 | [
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"O",
"Te"
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0.13333333333333333,
0.6,
0.26666666666666666
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52,
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52,
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11,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8
] | 30 | 3 | 0 | [
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true,
true,
true
] | Ba8N12Ta4 | Ba2N3Ta | A3B2C | [
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0.5,
0.16666666666666666
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1.19... | [
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true,
true
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] | Mo6O18Tl2 | Mo3O9Tl | A9B3C | [
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true,
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0.2222222222222222,
0.1111111111111111
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true,
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true,
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0.4
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33
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true,
true
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] | null | data/MD/2426/MD_4081459603630227375742426.json | data/MD/6599/MD_1386581723604844741546599.json | null | {"ICSD_number": "165335", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-14425", "Space_group_rlx": 82, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n -5.6579842803451612 5.6579843235069402 7.2249608554232934\n 5.6579842803451612 -5.6579843235069402 7.2249608554232934\n 5.6579843235069402 5.6579842803451612 -7.2249608554232934\n Re Te Cl\n 4 8 16\nSelective dynamics\nDirect\n 0.3134041137125010 0.3865341786515515 0.8411377030905740 T T T\n 0.5453964755609775 0.4722664106219341 0.1588622969094260 T T T\n 0.5277335893780659 0.6865958862874990 0.0731300649390576 T T T\n 0.6134658213484485 0.4546035244390225 0.9268699350609424 T T T\n 0.3303183925126305 0.5778390480070641 0.1141567698193242 T T T\n 0.4636822781877399 0.2161616226933063 0.8858432301806758 T T T\n 0.7838383773066937 0.6696816074873695 0.2475206554944336 T T T\n 0.4221609519929359 0.5363177218122601 0.7524793445055664 T T T\n 0.1079178314681712 0.1595984838531734 0.5112109973879200 T T T\n 0.6483874864652535 0.5967068340802584 0.4887890026120800 T T T\n 0.4032931659197416 0.8920821685318288 0.0516806523849951 T T T\n 0.8404015161468266 0.3516125135347465 0.9483193476150049 T T T\n 0.0828177463025597 0.4277610494221875 0.6856061722115854 T T T\n 0.7421548772106092 0.3972115740909814 0.3143938277884146 T T T\n 0.6027884259090186 0.9171822536974403 0.3449433031196207 T T T\n 0.5722389505778125 0.2578451227893908 0.6550566968803793 T T T\n 0.1134169406017378 0.1901390902560820 0.7872392528570273 T T T\n 0.4028998373990476 0.3261776877447176 0.2127607471429727 T T T\n 0.6738223122552895 0.8865830593982622 0.0767221496543442 T T T\n 0.8098609097439251 0.5971001626009524 0.9232778503456558 T T T\n 0.1825808419929231 0.9467320849858680 0.4514353971849943 T T T\n 0.4952966878008809 0.7311454448079289 0.5485646028150057 T T T\n 0.2688545551920711 0.8174191580070769 0.7641512429929449 T T T\n 0.0532679150141320 0.5047033121991191 0.2358487570070551 T T T\n 0.1584074173710448 0.2141152589180990 0.3421290010592699 T T T\n 0.8719862578588433 0.8162784163117891 0.6578709989407301 T T T\n 0.1837215836882109 0.8415925826289552 0.0557078415470471 T T T\n 0.7858847410819010 0.1280137421411567 0.9442921584529529 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "1386581723604844741546599165740893766226683971621011280047615627768395296262560523467759217277826560498292609291594965460350108489647505800739366141686229", "id": "MD_1386581723604844741546599"} | {"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"} |
PO_1002011494830794735163507 | 10020114948307947351635074547993134160625875851285986430588763805606078502557760311688644334151357857477030513893556257790935984282186068333784323052215948 | 2025-04-16T22:03:29 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 0.908991 | indirect | null | null | null | null | null | null | CO_1260282706494636454211720 | 12602827064946364542117204679585251212948308806651769568534176121612378935054728526018648321267335969975157034996295096767250486372258700565348975041773416 | 7265988344938303196661377578361562384719439661212345367042008171124502397202021448657562908741167672756798123230351073441874187547168311967591593672612466 | [
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... | [
true,
true,
true
] | Cu4Ni4S12Sb4 | CuNiS3Sb | A3BCD | [
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] | null | data/MD/5369/MD_6787702540654400051675369.json | data/MD/5710/MD_1036315425157306987965710.json | null | {"ICSD_number": "628553", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-12220", "Space_group_rlx": 19, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 5.0231440748617402 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 7.4279112485983960 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 12.5656599234320279\n Sb Cu Ni S \n 4 4 4 12\nSelective dynamics\nDirect\n 0.5215173463976654 0.6265858315345696 0.6272483872666186 T T T\n 0.0215173463976654 0.8734141684654304 0.3727516127333814 T T T\n 0.4784826536023346 0.1265858315345696 0.8727516127333814 T T T\n 0.9784826536023346 0.3734141684654304 0.1272483872666186 T T T\n 0.5248531218197954 0.6185499310247380 0.9325330867519952 T T T\n 0.0248531218197954 0.8814500689752620 0.0674669132480048 T T T\n 0.4751468781802046 0.1185499310247380 0.5674669132480048 T T T\n 0.9751468781802046 0.3814500689752620 0.4325330867519952 T T T\n 0.9929226794137733 0.8710768640087707 0.7507923562915479 T T T\n 0.4929226794137733 0.6289231359912293 0.2492076437084521 T T T\n 0.0070773205862267 0.3710768640087636 0.7492076437084521 T T T\n 0.5070773205862267 0.1289231359912364 0.2507923562915479 T T T\n 0.7879749301772918 0.8700877340895445 0.9110186500106039 T T T\n 0.2879749301772918 0.6299122659104555 0.0889813499893961 T T T\n 0.2120250698227082 0.3700877340895445 0.5889813499893961 T T T\n 0.7120250698227082 0.1299122659104555 0.4110186500106039 T T T\n 0.2226282120228618 0.6221603653029462 0.7943364299539368 T T T\n 0.7226282120228618 0.8778396346970538 0.2056635700460632 T T T\n 0.7773717879771382 0.1221603653029462 0.7056635700460632 T T T\n 0.2773717879771382 0.3778396346970538 0.2943364299539368 T T T\n 0.1979992226026681 0.8748073396641374 0.5898678673893372 T T T\n 0.6979992226026681 0.6251926603358626 0.4101321326106628 T T T\n 0.8020007773973319 0.3748073396641374 0.9101321326106628 T T T\n 0.3020007773973319 0.1251926603358626 0.0898678673893372 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "10363154251573069879657102321823623916452721089494663529049037395614234580087321753478222019640047455026025512453383455841534488816647826939529364230710701", "id": "MD_1036315425157306987965710"} | {"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"} |
PO_1002061656292277891244513 | 100206165629227789124451389341073073978891097855931794315722181554639126213470524962600982170097175907012190269597937743981133630194729798731535978153547 | 2025-04-16T20:16:22 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 1.331384 | direct | null | null | null | null | null | null | CO_1267817810079546651588452 | 1267817810079546651588452964936185214902458149096464964772667981229859044516050048209638134838547742399801055219313706260068174382134936159930075114614832 | 1136948488526447213318300106287056332295178113424645465733830561270567583010319673320778275587326858487412694256957760361717518349334274768283975891169475 | [
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true
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0.42857142857142855,
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0.5
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82,
8,
8
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] | null | data/MD/2426/MD_4081459603630227375742426.json | data/MD/2423/MD_8323536909850966226712423.json | null | {"ICSD_number": "25574", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-18156", "Space_group_rlx": 62, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.1188845703980288 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 8.5710628115669856 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 9.7271870134949658\n Bi S Br\n 4 4 4\nSelective dynamics\nDirect\n 0.2500000000000000 0.6251641773697543 0.6360145721937798 T T T\n 0.2500000000000000 0.1251641773697543 0.8639854278062202 T T T\n 0.7500000000000000 0.3748358226302457 0.3639854278062202 T T T\n 0.7500000000000000 0.8748358226302457 0.1360145721937798 T T T\n 0.2500000000000000 0.3369189384423024 0.5502939310692980 T T T\n 0.2500000000000000 0.8369189384423024 0.9497060689307020 T T T\n 0.7500000000000000 0.6630810615576976 0.4497060689307020 T T T\n 0.7500000000000000 0.1630810615576976 0.0502939310692980 T T T\n 0.2500000000000000 0.0088116320267630 0.3306403274928442 T T T\n 0.2500000000000000 0.5088116320267559 0.1693596725071558 T T T\n 0.7500000000000000 0.9911883679732441 0.6693596725071487 T T T\n 0.7500000000000000 0.4911883679732441 0.8306403274928513 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "8323536909850966226712423188094368458391144197827148024940952349321586310236140341579704415560483449016742650220214306904285859824527809414796264221568648", "id": "MD_8323536909850966226712423"} | {"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"} |
PO_1002987907183868923123033 | 10029879071838689231230335691973548596964035396822823953519804086835847111187554250802657889571004729623096171273335746596280840040693541252220841915902971 | 2025-04-16T16:50:03 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 2.36641 | direct | null | null | null | null | null | null | CO_1249922444483603907308917 | 12499224444836039073089176730208132809775593050795378771015551670786365755720748330260408208284303580913444935221457747389531234461656871274818144331353281 | 9140550589752741762204043763097446430814756804134202576283829857316226424073240482631006784023227111450290976751804370662772815464661524891434949402682550 | [
[
3.9905580279833677,
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0
],
[
0,
4.607632085979374,
0
],
[
0,
0,
7.495837006640798
]
] | [
[
1.3301034397938367,
2.304046424593961,
7.492754666095716
],
[
2.660454588189531,
0.00023038160430639753,
3.7448361627753166
],
[
1.3301058702773634,
2.3040464245939605,
2.8140212180353816
],
[
2.6604521577060045,
0.0002303816043064312,
6.56193972135578
... | [
true,
true,
true
] | Mg2Te2 | MgTe | AB | [
"Mg",
"Te"
] | [
0.5,
0.5
] | [
12,
12,
52,
52
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"snumat__snumatid_SM-4283__8869__Band_gap_GGA"
] | null | data/MD/5750/MD_3594208559504778576845750.json | data/MD/2732/MD_9136919358835145082662732.json | null | {"ICSD_number": "52363", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-4283", "Space_group_rlx": 36, "Structure_rlx": "cif to poscar 'Mg', 'Te'] \n 1.00000000000000 \n 3.9905580279833677 -2.3038160429896868 0.0000000000000000\n 0.0000000000000000 4.6076320859793736 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 7.4958370066407980\n Mg Te\n 2 2\nSelective dynamics\nDirect\n 0.3333126421083534 0.6667063210541713 0.9995887930137286 T T T\n 0.6666873578916466 0.3333936789458249 0.4995887930137286 T T T\n 0.3333132511669135 0.6667066255834513 0.3754112069862714 T T T\n 0.6666867488330865 0.3333933744165449 0.8754112069862714 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "913691935883514508266273284303603017823809824326510359542695971136189931765006605981902469952815903937259408221395946582919423156165399774114445052219273", "id": "MD_9136919358835145082662732"} | {"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"} |
PO_1002961358994331370613903 | 10029613589943313706139030897787261173572838754086089085317034470869049191996051166838386860857050203901613907065797393029026372692539145608748125533279818 | 2025-04-16T17:14:08 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 1.329326 | indirect | null | null | null | null | null | null | CO_1251109818018235796529031 | 12511098180182357965290313209107635106135367503320719376477925523333127183195365068671925147283700285975858454106508320852841155386121967913952964498331844 | 4451605074213820578181059523014081573824713982363325797612582034348054049452238208317404239692968938278628325227285738626283256983695254869823516302225281 | [
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[
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[
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-1.5535999428989813,
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]
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[
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[
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6.239961825846937,
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],
[
1.4847276984577487,
2.4554685220303862,
5.748241632590395
],... | [
true,
true,
true
] | S8Sb2Tl6 | S4SbTl3 | A4B3C | [
"S",
"Sb",
"Tl"
] | [
0.5,
0.125,
0.375
] | [
81,
81,
81,
81,
81,
81,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"snumat__snumatid_SM-10605__10354__Band_gap_GGA"
] | null | data/MD/9649/MD_3350581822568755326329649.json | data/MD/3348/MD_1135589405801742091923348.json | null | {"ICSD_number": "100849", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-10605", "Space_group_rlx": 1, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.3658817039348152 -0.0763950442228737 -0.0941687718323973\n -1.6268922136389197 6.3370915450758316 -0.0584184304504168\n -1.9003197310351940 -1.5535999428989813 11.6246571455391976\n Tl Sb S \n 6 2 8\nSelective dynamics\nDirect\n 0.5563746803965941 0.4938772041550905 0.9694199010371989 T T T\n 0.3145008313378455 0.8100706912735589 0.7787169961125571 T T T\n 0.9806152429040793 0.9987666802030830 0.0092687399932103 T T T\n 0.5148813779237429 0.5165699272659481 0.5012538874054968 T T T\n 0.2227071601434574 0.6827703065708306 0.2000654688179466 T T T\n 0.0227315414083407 0.9765924886059878 0.4775582310985982 T T T\n 0.8358265365034043 0.2648218682781973 0.7360666540585257 T T T\n 0.7014444344619690 0.2280343133485019 0.2427152210674706 T T T\n 0.9933341132967968 0.4434740899117529 0.5930087714193348 T T T\n 0.6988884404004665 0.5893883929756569 0.2554244964189820 T T T\n 0.5096107592531496 0.0478864677203035 0.0530936826864234 T T T\n 0.0274931636645448 0.4450709009418929 0.9257389684505313 T T T\n 0.4619757015527810 0.2710270725455857 0.7115070362061005 T T T\n 0.8381928580417153 0.9034933933929494 0.7233907014321801 T T T\n 0.5438326206873327 0.0493487248390707 0.3857850319745069 T T T\n 0.0752905380237721 0.2219074779715910 0.2671862118209489 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "11355894058017420919233486032794932354019543751721994058518820435129819779626010600236816763592149559888678843528516482531720023461056800004037439714825270", "id": "MD_1135589405801742091923348"} | {"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"} |
PO_1002901588321970722862750 | 10029015883219707228627500924800145362419533096826758250130101007022119986509451862585892886507772201623648736517928147573972638491382024384756315062134389 | 2025-04-16T21:12:08 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 1.199719 | indirect | null | null | null | null | null | null | CO_1965667635919411583161092 | 1965667635919411583161092948634533072489577780419578897452025044702655433490832336294828586836233619152856142451655802237272921064748869074501168102955685 | 5115548545997083130922600951273028477048329234486264661151274228425431561295329197387982285935843708327608394717698295547962618943120175281490525500194149 | [
[
3.3751451398390437,
1.948640954038025,
13.840799869019573
],
[
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1.9486409555434774,
13.840799869019573
],
[
-8.691731e-10,
-3.897281909581502,
13.840799869019573
]
] | [
[
5.17471930338683e-16,
2.832669738336022e-16,
37.912167219825
],
[
3.3989003235193286e-17,
4.552343396538931e-17,
3.610232387233719
],
[
2.1135069646652456,
0.23450013541997602,
22.477317065345563
],
[
-0.8536704078681919,
-1.9476007901868686,
22.47731706... | [
true,
true,
true
] | Ag2Bi2P4Se12 | AgBiP2Se6 | A6B2CD | [
"Ag",
"Bi",
"P",
"Se"
] | [
0.1,
0.1,
0.2,
0.6
] | [
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
15,
15,
15,
15,
47,
47
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"snumat__snumatid_SM-10701__51__Band_gap_GGA"
] | null | data/MD/2426/MD_4081459603630227375742426.json | data/MD/9097/MD_6851738722969799579149097.json | null | {"ICSD_number": "170640", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-10701", "Space_group_rlx": 148, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 3.3751451398390437 1.9486409540380250 13.8407998690195733\n -3.3751451389698701 1.9486409555434774 13.8407998690195733\n -0.0000000008691731 -3.8972819095815021 13.8407998690195733\n Bi Se P Ag\n 2 12 4 2\nSelective dynamics\nDirect\n 0.9130533779020809 0.9130533779020809 0.9130533779020809 T T T\n 0.0869466220979191 0.0869466220979191 0.0869466220979191 T T T\n 0.8744853188154522 0.2482879621631469 0.5012164651384197 T T T\n 0.2482879621631469 0.5012164651384197 0.8744853188154522 T T T\n 0.5012164651384197 0.8744853188154522 0.2482879621631469 T T T\n 0.1255146811845478 0.7517120378368531 0.4987835348615803 T T T\n 0.7517120378368531 0.4987835348615803 0.1255146811845478 T T T\n 0.4987835348615803 0.1255146811845478 0.7517120378368531 T T T\n 0.2771573964647729 0.9900078452336558 0.6140423575013472 T T T\n 0.9900078452336558 0.6140423575013472 0.2771573964647729 T T T\n 0.6140423575013472 0.2771573964647729 0.9900078452336558 T T T\n 0.7228426035352271 0.0099921547664508 0.3859576424986528 T T T\n 0.0099921547664508 0.3859576424986528 0.7228426035352271 T T T\n 0.3859576424986528 0.7228426035352271 0.0099921547664508 T T T\n 0.2771734722784842 0.2771734722784842 0.2771734722784842 T T T\n 0.7228265277215158 0.7228265277215158 0.7228265277215158 T T T\n 0.2223204550788651 0.2223204550788651 0.2223204550788651 T T T\n 0.7776795449211349 0.7776795449211349 0.7776795449211349 T T T\n 0.5921103103824450 0.5921103103824450 0.5921103103824450 T T T\n 0.4078896896175550 0.4078896896175550 0.4078896896175550 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "6851738722969799579149097536877592418266955616361798114531364554136463389057621550040523665176239159081804540773842538776851792437676194271624066928319763", "id": "MD_6851738722969799579149097"} | {"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"} |
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