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{
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{
"id": "jvasp-119343",
"created_at": "2022-09-04T14:38:50.601656Z",
"updated_at": "2022-09-04T14:38:50.601674Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n4.815296 0.008139 1.468094\n0.881744 4.983345 2.899358\n-0.004094 0.021423 5.832403\nLi Cr Ni O\n4 3 1 8\ndirect\n-0.002063 0.502475 0.502476 Li\n0.002062 0.997526 0.997527 Li\n0.000000 0.992203 0.507797 Li\n0.000002 0.507799 0.992201 Li\n0.499999 0.249998 0.249998 Cr\n0.500000 0.249997 0.750003 Cr\n0.499999 0.750004 0.249997 Cr\n0.500001 0.750000 0.749999 Ni\n0.270499 0.615048 0.615047 O\n0.729500 0.884953 0.884951 O\n0.273564 0.121190 0.121191 O\n0.726439 0.378809 0.378809 O\n0.726736 0.365198 0.885601 O\n0.726736 0.885603 0.365198 O\n0.273266 0.134800 0.614398 O\n0.273265 0.614397 0.134801 O\n",
"nsites": 16,
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"volume": 139.67262105875065,
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"formula_full": "Li4 Cr3 Ni1 O8",
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{
"id": "jvasp-75707",
"created_at": "2022-09-04T14:35:56.587696Z",
"updated_at": "2022-09-04T14:35:56.587726Z",
"structure_string": "Fe2 As1 Se1\n1.0\n0.000000 3.152462 3.152462\n3.152462 0.000000 3.152462\n3.152462 3.152462 0.000000\nFe As Se\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 Se\n",
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"volume": 62.65843976113814,
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"formula_full": "Fe2 As1 Se1",
"formula_reduced": "Fe2AsSe",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-36413",
"created_at": "2022-09-04T14:37:19.827688Z",
"updated_at": "2022-09-04T14:37:19.827714Z",
"structure_string": "Ba1 Si1 C1\n1.0\n4.775526 0.000000 0.000000\n0.000000 4.775526 0.000000\n-2.387763 -2.387763 3.986082\nBa Si C\n1 1 1\ndirect\n0.992232 0.992232 0.984463 Ba\n0.415620 0.415620 0.831239 Si\n0.630149 0.630149 0.260297 C\n",
"nsites": 3,
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"elements": [
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"Si",
"C"
],
"chemical_system": "Ba-C-Si",
"density": 3.2409389407426663,
"density_atomic": 0.033001417800708865,
"volume": 90.90518528981384,
"volume_molar": 18.248127387638014,
"formula_full": "Ba1 Si1 C1",
"formula_reduced": "BaSiC",
"formula_anonymous": "ABC",
"energy_above_hull": 2.7917115233333325,
"spacegroup": 107
},
{
"id": "jvasp-74524",
"created_at": "2022-09-04T14:35:52.273738Z",
"updated_at": "2022-09-04T14:35:52.273753Z",
"structure_string": "Be2 Ga1 W1\n1.0\n1.706281 4.468261 0.041854\n-1.706238 4.468249 0.041858\n-0.000000 1.254714 3.146724\nBe Ga W\n2 1 1\ndirect\n0.996894 0.996888 0.003109 Be\n0.755486 0.755523 0.744494 Be\n0.499523 0.499462 0.500508 Ga\n0.248096 0.248130 0.251885 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ga",
"W"
],
"chemical_system": "Be-Ga-W",
"density": 9.434353840595,
"density_atomic": 0.08367842449009336,
"volume": 47.8020472346914,
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"formula_full": "Be2 Ga1 W1",
"formula_reduced": "Be2GaW",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.79189363125,
"spacegroup": 119
},
{
"id": "jvasp-111955",
"created_at": "2022-09-04T14:38:42.760597Z",
"updated_at": "2022-09-04T14:38:42.760623Z",
"structure_string": "Mn2 P2 O8\n1.0\n4.215098 0.023794 2.911190\n1.839907 7.953899 3.480433\n0.029722 0.023277 5.123243\nMn P O\n2 2 8\ndirect\n0.198677 0.258824 0.286939 Mn\n0.787022 0.758792 0.698642 Mn\n0.162118 0.626232 0.089536 P\n0.589546 0.126220 0.662136 P\n0.038808 0.776854 0.242914 O\n0.203407 0.457364 0.334419 O\n0.274622 0.146655 0.995123 O\n0.509429 0.117177 0.420225 O\n0.495143 0.646636 0.774673 O\n0.742880 0.276821 0.538981 O\n0.920185 0.617176 0.009431 O\n0.834526 0.957336 0.703336 O\n",
"nsites": 12,
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"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.9176543215331936,
"density_atomic": 0.07032457283764929,
"volume": 170.63736779038956,
"volume_molar": 8.563352064580135,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 9
},
{
"id": "jvasp-46706",
"created_at": "2022-09-04T14:38:33.502060Z",
"updated_at": "2022-09-04T14:38:33.502087Z",
"structure_string": "Mn2 P2 O8\n1.0\n5.106155 0.180388 0.396534\n2.941714 7.071531 4.489061\n2.663849 -1.220823 4.204296\nMn P O\n2 2 8\ndirect\n0.198797 0.258764 0.286930 Mn\n0.786929 0.758764 0.698797 Mn\n0.161992 0.626223 0.089668 P\n0.589668 0.126223 0.661992 P\n0.038692 0.776706 0.243237 O\n0.203222 0.457358 0.334339 O\n0.274985 0.146694 0.994914 O\n0.509404 0.117299 0.420177 O\n0.494913 0.646693 0.774985 O\n0.743236 0.276706 0.538692 O\n0.920177 0.617299 0.009404 O\n0.834338 0.957359 0.703221 O\n",
"nsites": 12,
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"elements": [
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"P",
"O"
],
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"density": 2.9144333499739927,
"density_atomic": 0.07024693737297094,
"volume": 170.82595268583574,
"volume_molar": 8.572816104460024,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 9
},
{
"id": "jvasp-117497",
"created_at": "2022-09-04T14:38:53.262210Z",
"updated_at": "2022-09-04T14:38:53.262241Z",
"structure_string": "B2 I1\n1.0\n6.914507 0.214363 -1.231224\n1.422366 -3.876704 -0.058189\n-1.702104 -1.879266 -1.863623\nB I\n2 1\ndirect\n0.388821 0.271015 0.673449 B\n0.456441 0.203095 0.274983 B\n0.925373 0.918033 0.886247 I\n",
"nsites": 3,
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"elements": [
"B",
"I"
],
"chemical_system": "B-I",
"density": 4.029701390668191,
"density_atomic": 0.04901637197145647,
"volume": 61.20404018777603,
"volume_molar": 12.285978169716136,
"formula_full": "B2 I1",
"formula_reduced": "B2I",
"formula_anonymous": "AB2",
"energy_above_hull": 2.791983813888889,
"spacegroup": 42
},
{
"id": "jvasp-17591",
"created_at": "2022-09-04T14:38:32.589335Z",
"updated_at": "2022-09-04T14:38:32.589362Z",
"structure_string": "Np2 Sb2\n1.0\n3.143250 -0.000000 0.000000\n-0.000000 5.736663 0.000000\n0.000000 0.000000 5.736663\nNp Sb\n2 2\ndirect\n0.000000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Np-Sb",
"density": 11.518223681942088,
"density_atomic": 0.03866895102117938,
"volume": 103.44216469200727,
"volume_molar": 15.573581907359245,
"formula_full": "Np2 Sb2",
"formula_reduced": "NpSb",
"formula_anonymous": "AB",
"energy_above_hull": 2.791998050000001,
"spacegroup": 123
},
{
"id": "jvasp-102845",
"created_at": "2022-09-04T14:36:55.872620Z",
"updated_at": "2022-09-04T14:36:55.872645Z",
"structure_string": "Li1 Co3 O4\n1.0\n5.060824 -0.101120 0.000000\n-1.682618 4.773988 0.000000\n0.000000 -0.000000 2.896089\nLi Co O\n1 3 4\ndirect\n0.499999 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.000000 0.500000 Co\n-0.000000 0.500000 -0.000000 Co\n0.771096 0.771097 -0.000000 O\n0.231767 0.768233 0.500000 O\n0.768232 0.231767 0.500000 O\n0.228903 0.228903 -0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 5.921024783316266,
"density_atomic": 0.1151449291546281,
"volume": 69.47765792844253,
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"formula_full": "Li1 Co3 O4",
"formula_reduced": "LiCo3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.7921270875,
"spacegroup": 65
},
{
"id": "jvasp-51334",
"created_at": "2022-09-04T14:37:04.090321Z",
"updated_at": "2022-09-04T14:37:04.090348Z",
"structure_string": "Ca2 Co1 W1\n1.0\n-0.000000 3.359640 3.359640\n3.359643 0.000000 3.359640\n3.359646 3.359644 -0.000004\nCa Co W\n2 1 1\ndirect\n0.999999 0.000001 0.000001 Ca\n0.250001 0.250000 0.250000 Ca\n0.500000 0.499999 0.500000 Co\n0.750001 0.750002 0.749998 W\n",
"nsites": 4,
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],
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"density": 7.070450448301516,
"density_atomic": 0.05274128014469712,
"volume": 75.84192095879912,
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"formula_full": "Ca2 Co1 W1",
"formula_reduced": "Ca2CoW",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-99616",
"created_at": "2022-09-04T14:36:21.731726Z",
"updated_at": "2022-09-04T14:36:21.731752Z",
"structure_string": "Mn2 Si4 Ni2\n1.0\n4.516378 0.000000 0.000000\n0.000000 4.516740 0.064439\n0.000000 -0.005199 4.543325\nMn Si Ni\n2 4 2\ndirect\n0.358133 0.636761 0.611164 Mn\n0.858133 0.363239 0.388835 Mn\n0.661880 0.348654 0.905898 Si\n0.161879 0.651346 0.094101 Si\n0.342749 0.150940 0.416825 Si\n0.842749 0.849059 0.583174 Si\n0.637239 0.862510 0.104271 Ni\n0.137239 0.137490 0.895728 Ni\n",
"nsites": 8,
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],
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"density_atomic": 0.08631647920940386,
"volume": 92.6821862206867,
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"formula_full": "Mn2 Si4 Ni2",
"formula_reduced": "MnSi2Ni",
"formula_anonymous": "ABC2",
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"spacegroup": 4
},
{
"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",
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"spacegroup": 12
}
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}