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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=3874",
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"results": [
{
"id": "jvasp-112401",
"created_at": "2022-09-04T14:38:40.931870Z",
"updated_at": "2022-09-04T14:38:40.931901Z",
"structure_string": "Li2 Mn6 O8\n1.0\n4.924467 -0.087375 -1.519667\n-0.258554 6.185158 -0.188216\n0.066018 -0.087363 5.153215\nLi Mn O\n2 6 8\ndirect\n0.500038 0.249925 0.000038 Li\n0.500040 0.749927 0.000039 Li\n0.000003 0.750011 0.500003 Mn\n-0.000004 0.500007 -0.000009 Mn\n0.499993 0.500008 0.499999 Mn\n0.000005 0.250014 0.500003 Mn\n-0.000005 0.000008 -0.000007 Mn\n0.499996 0.000011 0.499998 Mn\n0.754461 0.016748 0.254464 O\n0.754472 0.516757 0.254474 O\n0.245521 0.483296 0.745517 O\n0.245514 0.983289 0.745512 O\n0.753869 0.250000 0.746120 O\n0.753875 0.749997 0.746112 O\n0.246120 0.250008 0.253867 O\n0.246114 0.750004 0.253870 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.975881925221648,
"density_atomic": 0.1016843732283487,
"volume": 157.34964470960955,
"volume_molar": 5.922385681107864,
"formula_full": "Li2 Mn6 O8",
"formula_reduced": "LiMn3O4",
"formula_anonymous": "AB3C4",
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"spacegroup": 12
},
{
"id": "jvasp-21602",
"created_at": "2022-09-04T14:38:34.005462Z",
"updated_at": "2022-09-04T14:38:34.005492Z",
"structure_string": "Nb4 Si4 Rh4\n1.0\n3.784170 0.000000 0.000000\n0.000000 6.463116 0.000000\n0.000000 0.000000 7.367241\nNb Si Rh\n4 4 4\ndirect\n0.750000 0.474592 0.326618 Nb\n0.250000 0.025408 0.826618 Nb\n0.750000 0.974593 0.173382 Nb\n0.250000 0.525408 0.673382 Nb\n0.250000 0.268945 0.124155 Si\n0.250000 0.768945 0.375845 Si\n0.750000 0.731056 0.875845 Si\n0.750000 0.231055 0.624155 Si\n0.250000 0.645269 0.062868 Rh\n0.250000 0.145268 0.437132 Rh\n0.750000 0.854732 0.562868 Rh\n0.750000 0.354732 0.937132 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Si",
"Rh"
],
"chemical_system": "Nb-Rh-Si",
"density": 8.253547107174645,
"density_atomic": 0.06659839762199071,
"volume": 180.1845153709466,
"volume_molar": 9.042470952801866,
"formula_full": "Nb4 Si4 Rh4",
"formula_reduced": "NbSiRh",
"formula_anonymous": "ABC",
"energy_above_hull": 3.1464636666666665,
"spacegroup": 62
},
{
"id": "jvasp-92556",
"created_at": "2022-09-04T14:35:59.728230Z",
"updated_at": "2022-09-04T14:35:59.728255Z",
"structure_string": "Tb1 Si3 Ir1\n1.0\n4.225726 0.000000 -0.000000\n-0.000000 4.225726 0.000000\n-2.112863 -2.112863 4.906717\nTb Si Ir\n1 3 1\ndirect\n0.998421 0.998421 0.996839 Tb\n0.414124 0.414124 0.828247 Si\n0.764435 0.264435 0.528868 Si\n0.264435 0.764435 0.528868 Si\n0.652590 0.652590 0.305179 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Tb",
"density": 8.251686078770366,
"density_atomic": 0.05706585477988787,
"volume": 87.61806897111767,
"volume_molar": 10.552966889269177,
"formula_full": "Tb1 Si3 Ir1",
"formula_reduced": "TbSi3Ir",
"formula_anonymous": "ABC3",
"energy_above_hull": 3.146483059999999,
"spacegroup": 107
},
{
"id": "jvasp-41337",
"created_at": "2022-09-04T14:37:37.180363Z",
"updated_at": "2022-09-04T14:37:37.180384Z",
"structure_string": "Mn1 Ga1 Ru2\n1.0\n0.000025 2.994361 2.994309\n2.994420 0.000022 2.994313\n2.994410 2.994354 0.000030\nMn Ga Ru\n1 1 2\ndirect\n0.749994 0.750017 0.749992 Mn\n0.250004 0.249990 0.250004 Ga\n0.999998 0.999999 0.999998 Ru\n0.500001 0.499999 0.500006 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"Ru"
],
"chemical_system": "Ga-Mn-Ru",
"density": 10.106378912211747,
"density_atomic": 0.07449429839401822,
"volume": 53.69538456276264,
"volume_molar": 8.084029099982192,
"formula_full": "Mn1 Ga1 Ru2",
"formula_reduced": "MnGaRu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.146617641594828,
"spacegroup": 225
},
{
"id": "jvasp-57945",
"created_at": "2022-09-04T14:36:46.479438Z",
"updated_at": "2022-09-04T14:36:46.479462Z",
"structure_string": "Mn4 Zn1 O8\n1.0\n2.930801 0.005218 0.001267\n1.446308 6.928087 -0.039887\n1.450887 0.681080 7.044280\nMn Zn O\n4 1 8\ndirect\n0.634214 0.174081 0.557853 Mn\n0.143401 0.501326 0.209017 Mn\n0.837500 0.486909 0.839830 Mn\n0.347012 0.803639 0.500520 Mn\n0.356263 0.113913 0.175117 Zn\n0.849018 0.675199 0.625801 O\n0.454967 0.341725 0.749284 O\n0.531042 0.641095 0.293552 O\n0.137354 0.305052 0.420191 O\n0.159550 0.019353 0.662054 O\n0.801398 0.315691 0.086554 O\n0.832274 0.980130 0.353397 O\n0.213497 0.617997 0.957477 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.796039541103717,
"density_atomic": 0.09087879214679827,
"volume": 143.04767584279563,
"volume_molar": 6.62656337935513,
"formula_full": "Mn4 Zn1 O8",
"formula_reduced": "Mn4ZnO8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 3.14671979734748,
"spacegroup": 8
},
{
"id": "jvasp-51255",
"created_at": "2022-09-04T14:37:04.249822Z",
"updated_at": "2022-09-04T14:37:04.249844Z",
"structure_string": "Al1 B2 Pb1\n1.0\n0.000000 3.222117 3.222117\n3.222117 0.000000 3.222117\n3.222117 3.222117 0.000000\nAl B Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 B\n0.750001 0.750001 0.750001 B\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"B",
"Pb"
],
"chemical_system": "Al-B-Pb",
"density": 6.348947427312652,
"density_atomic": 0.05978690569737036,
"volume": 66.90428202200694,
"volume_molar": 10.07267509458158,
"formula_full": "Al1 B2 Pb1",
"formula_reduced": "AlB2Pb",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.1472371966666666,
"spacegroup": 216
},
{
"id": "jvasp-74920",
"created_at": "2022-09-04T14:36:16.576092Z",
"updated_at": "2022-09-04T14:36:16.576103Z",
"structure_string": "Be2 Mo1 P1\n1.0\n3.184214 -0.000000 -0.000000\n0.000000 3.184214 0.000000\n0.000000 -0.000000 4.675045\nBe Mo P\n2 1 1\ndirect\n0.000000 0.000000 0.758199 Be\n0.000000 0.000000 0.241802 Be\n0.499999 0.499999 0.000000 Mo\n0.499999 0.499999 0.500001 P\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Mo",
"P"
],
"chemical_system": "Be-Mo-P",
"density": 5.077400818527998,
"density_atomic": 0.08438586389527769,
"volume": 47.401304144542195,
"volume_molar": 7.136433144150113,
"formula_full": "Be2 Mo1 P1",
"formula_reduced": "Be2MoP",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.1475534,
"spacegroup": 123
},
{
"id": "jvasp-109423",
"created_at": "2022-09-04T14:38:27.806497Z",
"updated_at": "2022-09-04T14:38:27.806516Z",
"structure_string": "Mn1 Sn1 B2 O6\n1.0\n4.364697 -0.015236 3.839164\n1.726848 4.008592 3.839163\n-0.023241 -0.015236 5.812850\nMn Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500001 0.499999 0.499998 Sn\n0.754054 0.754050 0.754051 B\n0.245950 0.245947 0.245948 B\n0.045109 0.744867 0.469384 O\n0.744868 0.469384 0.045108 O\n0.530616 0.954890 0.255132 O\n0.469385 0.045108 0.744867 O\n0.954895 0.255130 0.530613 O\n0.255133 0.530614 0.954892 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mn",
"Sn",
"B",
"O"
],
"chemical_system": "B-Mn-O-Sn",
"density": 4.724639424453362,
"density_atomic": 0.09768527804202126,
"volume": 102.36957093676185,
"volume_molar": 6.16483965721985,
"formula_full": "Mn1 Sn1 B2 O6",
"formula_reduced": "MnSn(BO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.1476915108045977,
"spacegroup": 148
},
{
"id": "jvasp-65440",
"created_at": "2022-09-04T14:36:01.271954Z",
"updated_at": "2022-09-04T14:36:01.271982Z",
"structure_string": "Ba1 Mo2 Br1\n1.0\n3.317384 0.000000 0.000000\n0.000000 4.800529 0.000000\n0.000000 0.000000 6.383625\nBa Mo Br\n1 2 1\ndirect\n0.499999 0.500000 0.000000 Ba\n0.000000 0.000000 0.665877 Mo\n0.000000 0.000000 0.334123 Mo\n0.499999 0.500000 0.500000 Br\n",
"nsites": 4,
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"elements": [
"Ba",
"Mo",
"Br"
],
"chemical_system": "Ba-Br-Mo",
"density": 6.682485792236779,
"density_atomic": 0.03934665172186236,
"volume": 101.66049269644618,
"volume_molar": 15.30534491872377,
"formula_full": "Ba1 Mo2 Br1",
"formula_reduced": "BaMo2Br",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.14770796875,
"spacegroup": 47
},
{
"id": "jvasp-29310",
"created_at": "2022-09-04T14:38:01.799865Z",
"updated_at": "2022-09-04T14:38:01.799891Z",
"structure_string": "Ce2 P6 H16 O14\n1.0\n7.074609 0.022088 -0.989754\n-2.449452 6.984078 -2.724684\n0.012596 0.081718 8.776429\nCe P H O\n2 6 16 14\ndirect\n0.346347 0.185831 0.128651 Ce\n0.653654 0.814170 0.871350 Ce\n0.850618 0.189939 0.274139 P\n0.149383 0.810062 0.725862 P\n0.033168 0.787061 0.205811 P\n0.966834 0.212940 0.794190 P\n0.466009 0.309818 0.591820 P\n0.533992 0.690183 0.408182 P\n0.848115 0.146159 0.418045 H\n0.151886 0.853842 0.581957 H\n0.047643 0.621988 0.231585 H\n0.952358 0.378013 0.768417 H\n0.044728 0.917264 0.367893 H\n0.955273 0.082737 0.632109 H\n0.727344 0.669443 0.414317 H\n0.553025 0.856288 0.372965 H\n0.272658 0.330558 0.585684 H\n0.135582 0.615281 0.668385 H\n0.685014 0.287880 0.967498 H\n0.314987 0.712121 0.032504 H\n0.446976 0.143713 0.627037 H\n0.864419 0.384720 0.331616 H\n0.327960 0.500820 0.949382 H\n0.672041 0.499181 0.050620 H\n0.627326 0.368827 0.049478 O\n0.495134 0.729792 0.581206 O\n0.381798 0.521832 0.263419 O\n0.618203 0.478169 0.736583 O\n0.172368 0.262742 0.906072 O\n0.827633 0.737259 0.093929 O\n0.782692 0.133514 0.849900 O\n0.217310 0.866487 0.150101 O\n0.347655 0.931937 0.855406 O\n0.652346 0.068064 0.144596 O\n0.964877 0.835826 0.785490 O\n0.035124 0.164175 0.214512 O\n0.372676 0.631174 0.950524 O\n0.504868 0.270209 0.418796 O\n",
"nsites": 38,
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"elements": [
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"P",
"H",
"O"
],
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"density": 2.689747753648991,
"density_atomic": 0.08716106213503187,
"volume": 435.97449444947733,
"volume_molar": 6.909209929854188,
"formula_full": "Ce2 P6 H16 O14",
"formula_reduced": "CeP3H8O7",
"formula_anonymous": "AB3C7D8",
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"spacegroup": 2
},
{
"id": "jvasp-10858",
"created_at": "2022-09-04T14:36:33.907024Z",
"updated_at": "2022-09-04T14:36:33.907046Z",
"structure_string": "Mn4 Zn1 O8\n1.0\n4.868917 -0.151051 3.453572\n1.702811 4.563947 3.453572\n-0.224946 -0.151051 5.965142\nMn Zn O\n4 1 8\ndirect\n0.500000 1.000000 0.500000 Mn\n0.999999 0.500001 0.500000 Mn\n0.500000 0.500000 -0.000001 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.499998 Zn\n0.758306 0.274388 0.758306 O\n0.241692 0.241694 0.725612 O\n0.241692 0.725614 0.241692 O\n0.725611 0.241694 0.241693 O\n0.267539 0.267540 0.267539 O\n0.732460 0.732462 0.732460 O\n0.274388 0.758308 0.758306 O\n0.758307 0.758308 0.274387 O\n",
"nsites": 13,
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],
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"volume": 139.4031560577615,
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"formula_full": "Mn4 Zn1 O8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 166
},
{
"id": "jvasp-61741",
"created_at": "2022-09-04T14:35:55.771515Z",
"updated_at": "2022-09-04T14:35:55.771543Z",
"structure_string": "Hf6 Al16 Pd7\n1.0\n0.000000 6.201369 6.201369\n6.201369 0.000000 6.201369\n6.201369 6.201369 0.000000\nHf Al Pd\n6 16 7\ndirect\n0.679907 0.320093 0.679907 Hf\n0.320093 0.679907 0.320093 Hf\n0.679907 0.320093 0.320093 Hf\n0.320093 0.679907 0.679907 Hf\n0.320093 0.320093 0.679907 Hf\n0.679907 0.679907 0.320093 Hf\n0.120119 0.639642 0.120119 Al\n0.004790 0.665070 0.665070 Al\n0.665070 0.004790 0.665070 Al\n0.665070 0.665070 0.665070 Al\n0.995210 0.334930 0.334930 Al\n0.665070 0.665070 0.004790 Al\n0.334930 0.334930 0.334930 Al\n0.120119 0.120119 0.120119 Al\n0.334930 0.334930 0.995210 Al\n0.639642 0.120119 0.120119 Al\n0.879881 0.879881 0.879881 Al\n0.120119 0.120119 0.639642 Al\n0.879881 0.879881 0.360359 Al\n0.360359 0.879881 0.879881 Al\n0.334930 0.995210 0.334930 Al\n0.879881 0.360359 0.879881 Al\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 29,
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"elements": [
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"Pd"
],
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"density": 7.824785320066622,
"density_atomic": 0.06080023815716956,
"volume": 476.97181588392056,
"volume_molar": 9.904797978640596,
"formula_full": "Hf6 Al16 Pd7",
"formula_reduced": "Hf6Al16Pd7",
"formula_anonymous": "A6B7C16",
"energy_above_hull": 3.147960782758621,
"spacegroup": 225
}
]
}