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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=1571",
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"results": [
{
"id": "jvasp-5344",
"created_at": "2022-09-04T14:37:42.498016Z",
"updated_at": "2022-09-04T14:37:42.498037Z",
"structure_string": "Sb4 Br12\n1.0\n4.225031 0.000000 0.000000\n0.000000 9.959519 0.000000\n0.000000 0.000000 12.582748\nSb Br\n4 12\ndirect\n0.206040 0.499948 0.981432 Sb\n0.706040 0.000053 0.018569 Sb\n0.793960 -0.000053 0.518569 Sb\n0.293960 0.500053 0.481432 Sb\n0.538107 0.317637 0.884105 Br\n0.038107 0.182363 0.115895 Br\n0.461893 0.817637 0.615895 Br\n0.961893 0.682363 0.384105 Br\n0.968014 0.499967 0.654742 Br\n0.468014 0.000033 0.345258 Br\n0.031985 -0.000033 0.845258 Br\n0.531985 0.500033 0.154742 Br\n0.962018 0.317729 0.384091 Br\n0.462018 0.182271 0.615909 Br\n0.037982 0.817729 0.115909 Br\n0.537982 0.682271 0.884091 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"volume": 529.4729324745969,
"volume_molar": 19.928503299824985,
"formula_full": "Sb4 Br12",
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{
"id": "jvasp-70910",
"created_at": "2022-09-04T14:35:49.916701Z",
"updated_at": "2022-09-04T14:35:49.916717Z",
"structure_string": "Sc2 Be1 In1\n1.0\n3.129155 0.000000 0.000000\n0.000000 3.129155 0.000000\n0.000000 -0.000000 7.993622\nSc Be In\n2 1 1\ndirect\n0.000000 0.000000 0.994589 Sc\n0.500001 0.500001 0.292929 Sc\n0.000000 0.000000 0.504976 Be\n0.500001 0.500001 0.707506 In\n",
"nsites": 4,
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"elements": [
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"Be",
"In"
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"density": 4.534623336161347,
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"volume": 78.27043721715255,
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"formula_full": "Sc2 Be1 In1",
"formula_reduced": "Sc2BeIn",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-99919",
"created_at": "2022-09-04T14:36:34.668242Z",
"updated_at": "2022-09-04T14:36:34.668268Z",
"structure_string": "Ti1 Cr1 S2\n1.0\n3.417881 0.000000 0.000000\n-1.708942 2.959973 -0.000000\n0.000000 -0.000000 5.935577\nTi Cr S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666666 0.256521 S\n0.666667 0.333333 0.743479 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-S-Ti",
"density": 4.534892977406049,
"density_atomic": 0.06661198270149755,
"volume": 60.04925597132951,
"volume_molar": 9.040626799815422,
"formula_full": "Ti1 Cr1 S2",
"formula_reduced": "TiCrS2",
"formula_anonymous": "ABC2",
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"spacegroup": 164
},
{
"id": "jvasp-114104",
"created_at": "2022-09-04T14:38:49.530804Z",
"updated_at": "2022-09-04T14:38:49.530825Z",
"structure_string": "Mg1 Ag1 O1\n1.0\n5.312646 -1.446972 0.000000\n-3.774196 4.003805 0.000000\n0.000000 0.000000 3.431333\nMg Ag O\n1 1 1\ndirect\n0.039052 0.294859 0.000000 Mg\n0.314875 0.018309 0.000000 Ag\n0.646072 0.686832 0.000000 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-Mg-O",
"density": 4.535572125237261,
"density_atomic": 0.055301426393442946,
"volume": 54.24814865816387,
"volume_molar": 10.889666239628932,
"formula_full": "Mg1 Ag1 O1",
"formula_reduced": "MgAgO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0662866033333334,
"spacegroup": 38
},
{
"id": "jvasp-119420",
"created_at": "2022-09-04T14:38:33.011693Z",
"updated_at": "2022-09-04T14:38:33.011727Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.890890 -0.039085 -0.494761\n-1.621716 5.485941 -0.038455\n0.046966 -0.034872 8.546038\nLi Mn Co O\n8 2 4 14\ndirect\n0.429728 0.362478 0.852671 Li\n0.720160 0.929628 0.427511 Li\n0.852760 0.216438 0.705183 Li\n0.145637 0.774454 0.293134 Li\n0.277026 0.078054 0.561574 Li\n0.559641 0.635070 0.154482 Li\n0.007668 0.499321 0.004783 Li\n0.145056 0.289815 0.293256 Li\n0.000230 0.001343 0.001304 Mn\n0.574718 0.149003 0.149910 Mn\n0.429233 0.858262 0.857218 Co\n0.713687 0.426251 0.426915 Co\n0.285260 0.569662 0.569335 Co\n0.857477 0.715026 0.712840 Co\n0.720537 0.700135 0.918293 O\n0.285240 0.296450 0.066462 O\n0.565613 0.870663 0.655275 O\n0.716060 0.162678 0.936600 O\n-0.005667 0.724937 0.509272 O\n0.138730 0.015561 0.793816 O\n0.437396 0.599017 0.371875 O\n0.833062 0.446507 0.216257 O\n0.578596 0.417443 0.632675 O\n0.847148 0.969739 0.196513 O\n0.000286 0.271399 0.501609 O\n0.285050 0.840276 0.065300 O\n0.449479 0.117124 0.348133 O\n0.150194 0.563274 0.777800 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.535917658095223,
"density_atomic": 0.12235023777164496,
"volume": 228.8512103446773,
"volume_molar": 4.9220507206857675,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.553496681527094,
"spacegroup": 1
},
{
"id": "jvasp-109024",
"created_at": "2022-09-04T14:37:47.521142Z",
"updated_at": "2022-09-04T14:37:47.521155Z",
"structure_string": "Ba6 Pr2\n1.0\n8.370566 -0.000000 0.000000\n-4.185283 7.249123 0.000000\n-0.000000 -0.000000 6.671152\nBa Pr\n6 2\ndirect\n0.171535 0.343069 0.250000 Ba\n0.656931 0.828465 0.250000 Ba\n0.171535 0.828465 0.250000 Ba\n0.828466 0.656931 0.750000 Ba\n0.343069 0.171535 0.750000 Ba\n0.828466 0.171535 0.750000 Ba\n0.333334 0.666666 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Pr"
],
"chemical_system": "Ba-Pr",
"density": 4.5360270724936065,
"density_atomic": 0.019762817363798122,
"volume": 404.80058347624777,
"volume_molar": 30.472076167801177,
"formula_full": "Ba6 Pr2",
"formula_reduced": "Ba3Pr",
"formula_anonymous": "AB3",
"energy_above_hull": 0.26794694,
"spacegroup": 194
},
{
"id": "jvasp-112915",
"created_at": "2022-09-04T14:38:44.373038Z",
"updated_at": "2022-09-04T14:38:44.373064Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.237751 -0.091924 0.848062\n-9.174160 4.544754 0.848062\n-0.027466 -0.114989 4.965373\nLi Mn Co O\n8 2 4 14\ndirect\n0.784871 0.215129 0.499999 Li\n0.215128 0.784870 0.500000 Li\n0.640431 0.359569 0.499999 Li\n0.064561 0.935437 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.935438 0.064563 0.499999 Li\n0.359568 0.640431 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.860197 0.139804 -0.000000 Mn\n0.139803 0.860196 -0.000000 Mn\n0.570498 0.429502 -0.000000 Co\n0.429502 0.570498 -0.000000 Co\n0.285806 0.714193 -0.000000 Co\n0.714193 0.285807 -0.000000 Co\n0.168920 0.321986 0.770569 O\n0.545916 0.976267 0.219959 O\n0.976267 0.545917 0.219959 O\n0.401621 0.114294 0.221338 O\n0.831079 0.678014 0.229430 O\n0.279226 0.279226 0.226365 O\n0.678014 0.831079 0.229430 O\n0.114294 0.401621 0.221338 O\n0.023732 0.454083 0.780040 O\n0.454083 0.023733 0.780040 O\n0.885706 0.598379 0.778661 O\n0.321985 0.168921 0.770569 O\n0.720773 0.720774 0.773634 O\n0.598378 0.885705 0.778661 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.53608525740139,
"density_atomic": 0.12235475853602067,
"volume": 228.842754748741,
"volume_molar": 4.921868860725272,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.55362596724138,
"spacegroup": 12
},
{
"id": "jvasp-11545",
"created_at": "2022-09-04T14:37:19.369600Z",
"updated_at": "2022-09-04T14:37:19.369629Z",
"structure_string": "Mg2 Ni3 O8\n1.0\n4.626816 0.069154 -1.316744\n-0.830080 4.933471 -2.657662\n0.041528 -0.161424 5.724891\nMg Ni O\n2 3 8\ndirect\n0.640281 0.718240 0.436480 Mg\n0.359719 0.281761 0.563521 Mg\n0.500000 0.999998 0.000000 Ni\n1.000000 0.745894 0.000001 Ni\n1.000000 0.254104 0.000001 Ni\n0.064617 0.390594 0.781189 O\n0.935384 0.609404 0.218812 O\n0.097986 0.896725 0.793449 O\n0.902015 0.103273 0.206551 O\n0.390035 0.339594 0.226652 O\n0.390035 0.887057 0.226652 O\n0.609967 0.112941 0.773349 O\n0.609967 0.660406 0.773349 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.536135035368219,
"density_atomic": 0.10069148541003917,
"volume": 129.10724225649244,
"volume_molar": 5.980784507723211,
"formula_full": "Mg2 Ni3 O8",
"formula_reduced": "Mg2Ni3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.838140253846154,
"spacegroup": 12
},
{
"id": "jvasp-96831",
"created_at": "2022-09-04T14:36:31.720365Z",
"updated_at": "2022-09-04T14:36:31.720381Z",
"structure_string": "Pr10 C4 Cl18\n1.0\n8.527577 0.014450 0.699914\n4.110144 7.563865 0.782627\n0.019377 -0.020308 11.902343\nPr C Cl\n10 4 18\ndirect\n0.132374 0.272123 0.271466 Pr\n0.769202 0.071717 0.257234 Pr\n0.793772 0.316371 0.507014 Pr\n0.206228 0.683628 0.492986 Pr\n0.603673 0.600717 0.216333 Pr\n0.396328 0.399282 0.783666 Pr\n0.230799 0.928282 0.742766 Pr\n0.898578 0.294933 0.993736 Pr\n0.101423 0.705066 0.006263 Pr\n0.867627 0.727876 0.728534 Pr\n0.141238 0.699660 0.810049 C\n0.172275 0.688738 0.690212 C\n0.858763 0.300340 0.189951 C\n0.827726 0.311261 0.309787 C\n0.838305 0.134735 0.743680 Cl\n0.822239 0.946356 0.495785 Cl\n0.500000 0.500000 -0.000000 Cl\n0.083673 0.338702 0.768508 Cl\n0.543424 0.677424 0.449113 Cl\n0.775607 0.041345 0.019951 Cl\n0.177762 0.053643 0.504215 Cl\n0.485899 0.984906 0.228364 Cl\n0.397330 0.409523 0.276341 Cl\n0.224393 0.958654 0.980049 Cl\n0.219271 0.330404 0.030788 Cl\n0.602670 0.590476 0.723659 Cl\n0.916328 0.661297 0.231492 Cl\n0.780730 0.669595 0.969212 Cl\n0.000000 0.500000 0.500000 Cl\n0.161696 0.865264 0.256320 Cl\n0.514102 0.015093 0.771635 Cl\n0.456577 0.322575 0.550887 Cl\n",
"nsites": 32,
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"elements": [
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"C",
"Cl"
],
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"density": 4.536305215968716,
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"volume": 766.9861273016016,
"volume_molar": 14.434057561179765,
"formula_full": "Pr10 C4 Cl18",
"formula_reduced": "Pr5C2Cl9",
"formula_anonymous": "A2B5C9",
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"spacegroup": 2
},
{
"id": "jvasp-123875",
"created_at": "2022-09-04T14:38:55.429092Z",
"updated_at": "2022-09-04T14:38:55.429109Z",
"structure_string": "Na1 Co1\n1.0\n1.314630 -2.277003 -0.000000\n1.314630 2.277003 0.000000\n-0.000000 0.000000 5.008977\nNa Co\n1 1\ndirect\n0.333334 0.666666 0.250000 Na\n0.666666 0.333334 0.750001 Co\n",
"nsites": 2,
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"volume": 29.98790833791314,
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"formula_full": "Na1 Co1",
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"energy_above_hull": null,
"spacegroup": 187
},
{
"id": "jvasp-45798",
"created_at": "2022-09-04T14:38:03.379815Z",
"updated_at": "2022-09-04T14:38:03.379836Z",
"structure_string": "Li3 Mn3 Fe2 O10\n1.0\n4.951991 -0.016887 0.021820\n0.789052 4.977116 -0.024929\n2.386367 1.997711 6.787453\nLi Mn Fe O\n3 3 2 10\ndirect\n0.221515 0.501213 0.572683 Li\n0.500000 -0.000000 0.500000 Li\n0.778486 0.498788 0.427316 Li\n-0.000000 0.500000 -0.000000 Mn\n0.686767 0.005775 0.108370 Mn\n0.313233 0.994225 0.891630 Mn\n0.105907 -0.000282 0.310571 Fe\n0.894094 0.000281 0.689429 Fe\n0.875212 0.775508 0.538226 O\n0.784481 0.237370 0.236871 O\n0.547388 0.211608 0.662677 O\n0.452612 0.788392 0.337322 O\n0.036078 0.778570 0.140442 O\n0.124789 0.224492 0.461773 O\n0.346080 0.213836 0.055877 O\n0.653921 0.786165 0.944122 O\n0.215519 0.762630 0.763128 O\n0.963922 0.221430 0.859557 O\n",
"nsites": 18,
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"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.5364058908879965,
"density_atomic": 0.10752613629359326,
"volume": 167.4011605034533,
"volume_molar": 5.600629732995267,
"formula_full": "Li3 Mn3 Fe2 O10",
"formula_reduced": "Li3Mn3(FeO5)2",
"formula_anonymous": "A2B3C3D10",
"energy_above_hull": 3.0957293180076624,
"spacegroup": 2
},
{
"id": "jvasp-115524",
"created_at": "2022-09-04T14:38:44.149607Z",
"updated_at": "2022-09-04T14:38:44.149634Z",
"structure_string": "Ba1 Bi1 Br1\n1.0\n7.035836 -0.008236 0.000000\n0.000927 6.084926 0.000000\n0.000000 0.000000 3.644063\nBa Bi Br\n1 1 1\ndirect\n-0.052286 -0.047035 0.000000 Ba\n0.449774 -0.045369 0.000000 Bi\n-0.000079 0.453072 0.000000 Br\n",
"nsites": 3,
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"elements": [
"Ba",
"Bi",
"Br"
],
"chemical_system": "Ba-Bi-Br",
"density": 4.536461153033294,
"density_atomic": 0.01922933616412841,
"volume": 156.01162590294643,
"volume_molar": 31.317465712800182,
"formula_full": "Ba1 Bi1 Br1",
"formula_reduced": "BaBiBr",
"formula_anonymous": "ABC",
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"spacegroup": 25
}
]
}