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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=535",
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"results": [
{
"id": "jvasp-117009",
"created_at": "2022-09-04T14:38:48.034801Z",
"updated_at": "2022-09-04T14:38:48.034828Z",
"structure_string": "Na6 Zr2 Si4 O17\n1.0\n5.352367 0.030409 0.059377\n2.515399 4.724567 0.059377\n-0.058333 -0.035254 14.044758\nNa Zr Si O\n6 2 4 17\ndirect\n0.176911 0.176911 0.111254 Na\n0.823090 0.823091 0.888746 Na\n0.500720 0.500721 0.244004 Na\n0.499281 0.499282 0.755997 Na\n0.817187 0.817188 0.385415 Na\n0.182813 0.182814 0.614585 Na\n0.500000 0.500001 0.000000 Zr\n0.500000 0.500001 0.500000 Zr\n0.153666 0.153667 0.877374 Si\n0.846334 0.846335 0.122627 Si\n0.836952 0.836953 0.629519 Si\n0.163049 0.163049 0.370481 Si\n0.295472 0.295472 0.449083 O\n0.284825 0.284826 0.956221 O\n0.715175 0.715176 0.043779 O\n0.679648 0.188798 0.616778 O\n0.188797 0.679649 0.616778 O\n0.320353 0.811204 0.383222 O\n0.811203 0.320353 0.383222 O\n0.711085 0.190430 0.105578 O\n0.235367 0.235367 0.264080 O\n0.809571 0.288917 0.894423 O\n0.288916 0.809572 0.894423 O\n0.190430 0.711085 0.105578 O\n0.704529 0.704530 0.550917 O\n0.225249 0.225250 0.770032 O\n0.774751 0.774752 0.229969 O\n0.764633 0.764635 0.735920 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Na",
"Zr",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Zr",
"density": 3.304692040315904,
"density_atomic": 0.0818962986889362,
"volume": 354.1063572378242,
"volume_molar": 7.353373542403525,
"formula_full": "Na6 Zr2 Si4 O17",
"formula_reduced": "Na6Zr2Si4O17",
"formula_anonymous": "A2B4C6D17",
"energy_above_hull": 2.479340582758621,
"spacegroup": 12
},
{
"id": "jvasp-120338",
"created_at": "2022-09-04T14:38:48.060027Z",
"updated_at": "2022-09-04T14:38:48.060055Z",
"structure_string": "Mg1 Se2\n1.0\n6.905109 0.974998 0.542946\n-2.047179 -3.538861 0.157015\n-2.269070 -1.521114 -3.398516\nMg Se\n1 2\ndirect\n0.095380 0.082549 0.113397 Mg\n0.350963 0.956625 0.931666 Se\n0.839893 0.208587 0.295163 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 4.040147410468912,
"density_atomic": 0.04005543104195582,
"volume": 74.89621062516261,
"volume_molar": 15.034517425844562,
"formula_full": "Mg1 Se2",
"formula_reduced": "MgSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6305677888888888,
"spacegroup": 12
},
{
"id": "jvasp-110896",
"created_at": "2022-09-04T14:38:48.071376Z",
"updated_at": "2022-09-04T14:38:48.071397Z",
"structure_string": "Y4 Br6\n1.0\n7.303120 -0.065269 4.182705\n6.291423 3.709154 4.182705\n-0.260620 -0.069857 10.663500\nY Br\n4 6\ndirect\n0.919137 0.919134 0.451650 Y\n0.080864 0.080863 0.548350 Y\n0.634042 0.634041 0.212974 Y\n0.365959 0.365957 0.787025 Y\n0.840953 0.840951 0.011971 Br\n0.159049 0.159047 0.988029 Br\n0.725910 0.725908 0.381620 Br\n0.274092 0.274090 0.618379 Br\n0.453258 0.453257 0.229667 Br\n0.546743 0.546741 0.770332 Br\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Y",
"Br"
],
"chemical_system": "Br-Y",
"density": 4.658650691449931,
"density_atomic": 0.03359695536478293,
"volume": 297.6460185580453,
"volume_molar": 17.92466220410121,
"formula_full": "Y4 Br6",
"formula_reduced": "Y2Br3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.8582666430000002,
"spacegroup": 12
},
{
"id": "jvasp-117127",
"created_at": "2022-09-04T14:38:48.150033Z",
"updated_at": "2022-09-04T14:38:48.150059Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.688860 0.000344 3.513959\n6.087900 2.770978 3.513959\n-0.012024 -0.002608 12.443362\nLi Mn Co O\n8 2 4 14\ndirect\n0.000001 -0.000000 0.500000 Li\n0.296058 0.296058 0.058961 Li\n0.573907 0.573904 0.646207 Li\n0.426095 0.426094 0.353793 Li\n0.703944 0.703941 0.941039 Li\n0.871898 0.871896 0.186324 Li\n0.128104 0.128102 0.813676 Li\n0.500000 0.500000 0.000000 Li\n0.356440 0.356438 0.715490 Mn\n0.643562 0.643560 0.284510 Mn\n0.784216 0.784213 0.572530 Co\n0.068331 0.068331 0.142717 Co\n0.931671 0.931668 0.857283 Co\n0.215786 0.215785 0.427470 Co\n0.893558 0.893557 0.021457 O\n0.955763 0.955760 0.681959 O\n0.241571 0.241570 0.258339 O\n0.526226 0.526224 0.822046 O\n0.382208 0.382207 0.546491 O\n0.667533 0.667532 0.121797 O\n0.809292 0.809290 0.406841 O\n0.106444 0.106442 0.978543 O\n0.044239 0.044239 0.318041 O\n0.332469 0.332466 0.878203 O\n0.617794 0.617792 0.453509 O\n0.473776 0.473775 0.177954 O\n0.758431 0.758429 0.741661 O\n0.190710 0.190709 0.593159 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.498976830032166,
"density_atomic": 0.12135380894782578,
"volume": 230.73029386360813,
"volume_molar": 4.962465383010044,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.557236681527094,
"spacegroup": 12
},
{
"id": "jvasp-118990",
"created_at": "2022-09-04T14:38:48.247223Z",
"updated_at": "2022-09-04T14:38:48.247253Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.975006 0.032865 2.100461\n5.284092 2.789291 2.100461\n0.158924 0.039835 14.012254\nLi Mn Co O\n8 2 4 14\ndirect\n0.500001 0.499999 -0.000000 Li\n0.064169 0.064169 0.153728 Li\n0.635341 0.635339 0.299254 Li\n0.935831 0.935830 0.846271 Li\n0.364660 0.364661 0.700746 Li\n0.200481 0.200482 0.436284 Li\n0.799519 0.799517 0.563716 Li\n0.500000 0.500000 0.500000 Li\n0.213619 0.213622 0.928666 Mn\n0.786381 0.786378 0.071333 Mn\n0.071604 0.071606 0.639376 Co\n0.644773 0.644773 0.784857 Co\n0.355228 0.355227 0.215143 Co\n0.928396 0.928393 0.360624 Co\n0.062991 0.062992 0.389514 O\n0.650410 0.650407 0.030136 O\n0.223125 0.223125 0.168266 O\n0.798316 0.798313 0.309427 O\n0.082027 0.082030 0.887377 O\n0.514613 0.514613 0.742463 O\n0.361306 0.361306 0.450248 O\n0.937010 0.937008 0.610486 O\n0.349591 0.349593 0.969863 O\n0.917974 0.917970 0.112622 O\n0.485387 0.485386 0.257537 O\n0.776875 0.776875 0.831733 O\n0.201684 0.201686 0.690573 O\n0.638694 0.638693 0.549752 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.510961003339332,
"density_atomic": 0.12167706579774046,
"volume": 230.11731764261495,
"volume_molar": 4.949281707705208,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5581981100985223,
"spacegroup": 12
},
{
"id": "jvasp-117105",
"created_at": "2022-09-04T14:38:48.594982Z",
"updated_at": "2022-09-04T14:38:48.595014Z",
"structure_string": "Mg6 Si6\n1.0\n6.066636 0.651597 0.786882\n4.432636 4.192898 0.786882\n0.248535 0.114677 10.155927\nMg Si\n6 6\ndirect\n0.071803 0.071803 0.867890 Mg\n0.928198 0.928199 0.132110 Mg\n0.496176 0.496176 0.350169 Mg\n0.503825 0.503825 0.649830 Mg\n0.215083 0.215084 0.148957 Mg\n0.784917 0.784918 0.851043 Mg\n0.215410 0.215410 0.642819 Si\n0.150288 0.150288 0.424482 Si\n0.411968 0.411968 0.942930 Si\n0.588033 0.588034 0.057070 Si\n0.784591 0.784592 0.357181 Si\n0.849713 0.849713 0.575517 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2877669277592183,
"density_atomic": 0.05259447598247732,
"volume": 228.16084343150388,
"volume_molar": 11.45013929220698,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy_above_hull": 1.0082586857142852,
"spacegroup": 12
},
{
"id": "jvasp-121000",
"created_at": "2022-09-04T14:38:54.203735Z",
"updated_at": "2022-09-04T14:38:54.203769Z",
"structure_string": "Na1 H1 F2\n1.0\n2.809735 -1.669460 -0.098860\n2.809735 1.669460 -0.098860\n-2.596615 0.000000 4.517222\nNa H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.999998 0.999998 0.499999 H\n0.205355 0.205355 0.730893 F\n0.794641 0.794641 0.269106 F\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"H",
"F"
],
"chemical_system": "F-H-Na",
"density": 2.47932388530688,
"density_atomic": 0.09633650504942799,
"volume": 41.52112429185275,
"volume_molar": 6.251151374974815,
"formula_full": "Na1 H1 F2",
"formula_reduced": "NaHF2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0124174999999999,
"spacegroup": 12
},
{
"id": "jvasp-110942",
"created_at": "2022-09-04T14:38:48.642181Z",
"updated_at": "2022-09-04T14:38:48.642196Z",
"structure_string": "Ti2 Cr1 Se4\n1.0\n6.270571 -0.019126 3.039233\n5.257106 3.418078 3.039233\n0.012509 0.003688 6.309857\nTi Cr Se\n2 1 4\ndirect\n0.747093 0.747092 0.282420 Ti\n0.252908 0.252908 0.717579 Ti\n0.000000 0.000000 0.000000 Cr\n0.886573 0.886572 0.451104 Se\n0.113427 0.113428 0.548895 Se\n0.628443 0.628442 0.036949 Se\n0.371558 0.371558 0.963050 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"Se"
],
"chemical_system": "Cr-Se-Ti",
"density": 5.67123400510786,
"density_atomic": 0.05157165794649492,
"volume": 135.73346831824625,
"volume_molar": 11.677229315078279,
"formula_full": "Ti2 Cr1 Se4",
"formula_reduced": "Ti2CrSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.79233821904762,
"spacegroup": 12
},
{
"id": "jvasp-122006",
"created_at": "2022-09-04T14:38:54.350610Z",
"updated_at": "2022-09-04T14:38:54.350635Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n5.417425 -0.019368 1.573325\n2.462750 4.825321 1.573325\n0.043035 0.026246 4.957196\nLi Mn Co O\n5 1 2 8\ndirect\n0.746570 0.746570 0.502219 Li\n0.268151 0.731849 0.499999 Li\n0.731849 0.268151 0.499999 Li\n0.253430 0.253430 0.497780 Li\n0.500000 0.500000 -0.000001 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.638913 0.638913 0.221655 O\n0.113349 0.638792 0.227930 O\n0.638792 0.113348 0.227931 O\n0.129614 0.129614 0.220618 O\n0.870386 0.870386 0.779381 O\n0.361208 0.886652 0.772068 O\n0.886651 0.361208 0.772068 O\n0.361087 0.361087 0.778344 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.306344886254274,
"density_atomic": 0.12367478654995732,
"volume": 129.37155944503647,
"volume_molar": 4.869335883241981,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy_above_hull": 2.498697315086207,
"spacegroup": 12
},
{
"id": "jvasp-123658",
"created_at": "2022-09-04T14:38:54.371101Z",
"updated_at": "2022-09-04T14:38:54.371134Z",
"structure_string": "Dy1 Se2\n1.0\n2.151325 -3.629677 -0.599005\n2.067732 3.581414 -0.000000\n-0.725981 0.419145 5.888370\nDy Se\n1 2\ndirect\n0.000000 0.333351 0.166667 Dy\n0.773438 0.720042 0.428512 Se\n0.226565 -0.053394 0.904823 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Dy-Se",
"density": 6.081811430981121,
"density_atomic": 0.03429142175189034,
"volume": 87.48543649505064,
"volume_molar": 17.5616537674412,
"formula_full": "Dy1 Se2",
"formula_reduced": "DySe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7669077444444443,
"spacegroup": 12
},
{
"id": "jvasp-119913",
"created_at": "2022-09-04T14:38:48.863245Z",
"updated_at": "2022-09-04T14:38:48.863262Z",
"structure_string": "B1 H2 O2\n1.0\n2.600991 -1.687260 0.148555\n2.600991 1.687260 0.148555\n-0.270549 0.000000 5.296617\nB H O\n1 2 2\ndirect\n0.499999 0.499999 -0.000001 B\n0.544475 0.544475 0.588394 H\n0.455522 0.455522 0.411605 H\n0.649089 0.649089 0.807820 O\n0.350908 0.350908 0.192179 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 1.5964723175711244,
"density_atomic": 0.10723965614329987,
"volume": 46.624543380843264,
"volume_molar": 5.615591262203289,
"formula_full": "B1 H2 O2",
"formula_reduced": "B(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.930859916666667,
"spacegroup": 12
},
{
"id": "jvasp-117156",
"created_at": "2022-09-04T14:38:48.816973Z",
"updated_at": "2022-09-04T14:38:48.816991Z",
"structure_string": "Mn4 Tl4 O4 F16\n1.0\n7.689823 -0.186250 1.399126\n4.484675 6.249460 1.399126\n0.212805 0.105982 8.179185\nMn Tl O F\n4 4 4 16\ndirect\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.250022 0.749978 0.250001 Mn\n0.749979 0.250021 0.750001 Mn\n0.637171 0.137140 0.375669 Tl\n0.862860 0.362829 0.124332 Tl\n0.362830 0.862860 0.624332 Tl\n0.137141 0.637170 0.875670 Tl\n0.499087 -0.001007 0.798443 O\n0.001007 0.500913 0.701558 O\n0.500914 0.001006 0.201558 O\n-0.001006 0.499086 0.298443 O\n0.490855 0.632720 0.343479 F\n0.367281 0.509146 0.156522 F\n0.867243 0.009181 0.656525 F\n-0.009181 0.132756 0.843476 F\n0.132757 -0.009182 0.343476 F\n0.009182 0.867243 0.156525 F\n0.759964 0.740056 0.000045 F\n0.354543 0.854507 0.052908 F\n0.240036 0.259944 -0.000044 F\n0.740057 0.759963 0.500045 F\n0.645458 0.145492 0.947094 F\n0.854508 0.354542 0.552908 F\n0.632721 0.490854 0.843479 F\n0.145493 0.645457 0.447093 F\n0.259944 0.240036 0.499956 F\n0.509146 0.367280 0.656523 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mn",
"Tl",
"O",
"F"
],
"chemical_system": "F-Mn-O-Tl",
"density": 5.870262475716664,
"density_atomic": 0.07043857533280128,
"volume": 397.50945937944294,
"volume_molar": 8.549492563623243,
"formula_full": "Mn4 Tl4 O4 F16",
"formula_reduced": "MnTlOF4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.6000934959113303,
"spacegroup": 12
}
]
}