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{
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"results": [
{
"id": "jvasp-41267",
"created_at": "2022-09-04T14:37:46.019877Z",
"updated_at": "2022-09-04T14:37:46.019899Z",
"structure_string": "Mg4 Zn2 B4 Ir10\n1.0\n9.477088 -0.000000 0.000000\n-0.000000 9.477088 0.000000\n-0.000000 -0.000000 2.946166\nMg Zn B Ir\n4 2 4 10\ndirect\n0.676606 0.176606 0.000000 Mg\n0.323394 0.823394 0.000000 Mg\n0.176606 0.323394 0.000000 Mg\n0.823394 0.676606 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.372621 0.127380 0.000000 B\n0.627380 0.872621 0.000000 B\n0.872621 0.372621 0.000000 B\n0.127380 0.627380 0.000000 B\n0.000000 0.500000 0.500001 Ir\n0.784692 0.929338 0.500001 Ir\n0.215308 0.070663 0.500001 Ir\n0.284692 0.570663 0.500001 Ir\n0.715308 0.429337 0.500001 Ir\n0.570663 0.715308 0.500001 Ir\n0.429337 0.284692 0.500001 Ir\n0.929338 0.215308 0.500001 Ir\n0.070663 0.784692 0.500001 Ir\n0.500000 0.000000 0.500001 Ir\n",
"nsites": 20,
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"density_atomic": 0.07558279639111531,
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"spacegroup": 127
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{
"id": "jvasp-25021",
"created_at": "2022-09-04T14:37:45.987809Z",
"updated_at": "2022-09-04T14:37:45.987835Z",
"structure_string": "K10 Au2 I4 O4\n1.0\n5.493246 0.000000 0.000000\n0.000000 7.191259 -0.000000\n0.000000 0.000000 14.029784\nK Au I O\n10 2 4 4\ndirect\n0.500000 0.330247 0.601457 K\n0.000000 0.097263 0.761042 K\n0.000000 0.402737 0.261042 K\n0.000000 0.902737 0.238958 K\n0.500000 0.830247 0.898543 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.597264 0.738958 K\n0.500000 0.169753 0.101457 K\n0.500000 0.669753 0.398543 K\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.652706 0.145157 I\n0.500000 0.347294 0.854842 I\n0.500000 0.152706 0.354843 I\n0.500000 0.847295 0.645157 I\n0.000000 0.183860 0.110929 O\n0.000000 0.683860 0.389071 O\n0.000000 0.816140 0.889070 O\n0.000000 0.316140 0.610929 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.036086522431302774,
"volume": 554.2235342314743,
"volume_molar": 16.688060678233086,
"formula_full": "K10 Au2 I4 O4",
"formula_reduced": "K5Au(IO)2",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 0.0,
"spacegroup": 55
},
{
"id": "jvasp-41277",
"created_at": "2022-09-04T14:37:57.813078Z",
"updated_at": "2022-09-04T14:37:57.813112Z",
"structure_string": "Mg4 Al2 B4 Ir10\n1.0\n9.466933 -0.000000 0.000000\n-0.000000 9.466933 0.000000\n0.000000 -0.000000 2.941330\nMg Al B Ir\n4 2 4 10\ndirect\n0.176334 0.676333 0.000000 Mg\n0.323666 0.176334 0.000000 Mg\n0.676333 0.823666 0.000000 Mg\n0.823666 0.323666 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.626138 0.126138 0.000000 B\n0.873862 0.626138 0.000000 B\n0.126138 0.373862 0.000000 B\n0.373862 0.873862 0.000000 B\n0.786518 0.071326 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.071326 0.213481 0.500000 Ir\n0.213481 0.928674 0.500000 Ir\n0.286519 0.428674 0.500000 Ir\n0.428674 0.713481 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.571326 0.286519 0.500000 Ir\n0.713481 0.571326 0.500000 Ir\n0.928674 0.786518 0.500000 Ir\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Al",
"B",
"Ir"
],
"chemical_system": "Al-B-Ir-Mg",
"density": 13.33290946093777,
"density_atomic": 0.07586957234965835,
"volume": 263.61029040504485,
"volume_molar": 7.937491373018288,
"formula_full": "Mg4 Al2 B4 Ir10",
"formula_reduced": "Mg2AlB2Ir5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 3.780784156666666,
"spacegroup": 127
},
{
"id": "jvasp-119723",
"created_at": "2022-09-04T14:38:36.922497Z",
"updated_at": "2022-09-04T14:38:36.922517Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n4.804819 -0.064564 1.672927\n1.771828 4.737695 0.626964\n-0.093454 -0.062438 7.700556\nLi Ti Co O\n4 2 4 10\ndirect\n0.104181 0.496182 0.793931 Li\n0.199441 -0.000537 0.598820 Li\n0.506685 0.512616 0.001400 Li\n0.795709 -0.002376 0.404886 Li\n0.683518 0.506008 0.611066 Ti\n-0.009148 0.003173 0.997980 Ti\n0.923609 0.486850 0.203030 Co\n0.608086 0.000505 0.791737 Co\n0.297037 0.495517 0.389644 Co\n0.383286 0.015970 0.216579 Co\n0.933672 0.732942 0.598207 O\n0.149867 0.762743 0.185722 O\n0.036471 0.254003 0.417135 O\n0.346218 0.748726 0.798493 O\n0.547609 0.734970 0.407927 O\n0.668890 0.244439 0.185686 O\n0.250979 0.228423 -0.004704 O\n0.464542 0.264166 0.595850 O\n0.757933 0.762076 0.005752 O\n0.851427 0.253604 0.800860 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density_atomic": 0.11304411778396384,
"volume": 176.92207601833442,
"volume_molar": 5.327248226669151,
"formula_full": "Li4 Ti2 Co4 O10",
"formula_reduced": "Li2TiCo2O5",
"formula_anonymous": "AB2C2D5",
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"spacegroup": 1
},
{
"id": "jvasp-105461",
"created_at": "2022-09-04T14:38:45.494767Z",
"updated_at": "2022-09-04T14:38:45.494792Z",
"structure_string": "Li2 Ge1 Sb2 Te5\n1.0\n4.297822 -0.005719 17.554749\n2.112807 3.742640 17.554749\n-0.009811 -0.005719 18.073195\nLi Ge Sb Te\n2 1 2 5\ndirect\n0.413081 0.413080 0.413081 Li\n0.784852 0.784851 0.784851 Li\n0.008385 0.008385 0.008385 Ge\n0.194191 0.194191 0.194191 Sb\n0.602104 0.602103 0.602103 Sb\n0.301326 0.301326 0.301326 Te\n0.495130 0.495129 0.495130 Te\n0.898660 0.898659 0.898659 Te\n0.701699 0.701698 0.701698 Te\n0.100578 0.100577 0.100578 Te\n",
"nsites": 10,
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"elements": [
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"Ge",
"Sb",
"Te"
],
"chemical_system": "Ge-Li-Sb-Te",
"density": 5.50892052161857,
"density_atomic": 0.03427071844848095,
"volume": 291.7942912411645,
"volume_molar": 17.572262948187277,
"formula_full": "Li2 Ge1 Sb2 Te5",
"formula_reduced": "Li2GeSb2Te5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 1.1567696983333335,
"spacegroup": 160
},
{
"id": "jvasp-111628",
"created_at": "2022-09-04T14:38:41.826894Z",
"updated_at": "2022-09-04T14:38:41.826916Z",
"structure_string": "Mg4 B4 As2 Ir10\n1.0\n9.487380 -0.000000 0.000000\n-0.000000 9.487380 -0.000000\n0.000000 -0.000000 2.991542\nMg B As Ir\n4 4 2 10\ndirect\n0.825117 0.325117 0.000000 Mg\n0.174883 0.674883 0.000000 Mg\n0.325117 0.174883 0.000000 Mg\n0.674883 0.825117 0.000000 Mg\n0.625219 0.125219 0.000000 B\n0.374781 0.874781 0.000000 B\n0.125219 0.374781 0.000000 B\n0.874781 0.625219 0.000000 B\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.073378 0.215830 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.715830 0.573378 0.500000 Ir\n0.284170 0.426622 0.500000 Ir\n0.215830 0.926622 0.500000 Ir\n0.784170 0.073378 0.500000 Ir\n0.426622 0.715830 0.500000 Ir\n0.573378 0.284170 0.500000 Ir\n0.926622 0.784170 0.500000 Ir\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"B",
"As",
"Ir"
],
"chemical_system": "As-B-Ir-Mg",
"density": 13.643952701601785,
"density_atomic": 0.07427493826397213,
"volume": 269.2698300053817,
"volume_molar": 8.107904093568402,
"formula_full": "Mg4 B4 As2 Ir10",
"formula_reduced": "Mg2B2AsIr5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 3.877029051666667,
"spacegroup": 127
},
{
"id": "jvasp-50873",
"created_at": "2022-09-04T14:36:08.276010Z",
"updated_at": "2022-09-04T14:36:08.276027Z",
"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 5.828242 -0.076199\n5.048354 0.000000 0.000000\n0.000000 -2.035963 -8.103081\nLi H Se O\n4 4 2 10\ndirect\n0.322897 0.962099 -0.003422 Li\n0.860234 0.458838 0.421623 Li\n0.139767 0.958838 0.578377 Li\n0.677103 0.462100 0.003423 Li\n0.331511 0.911484 0.351263 H\n0.513842 0.598972 0.511965 H\n0.486158 0.098972 0.488035 H\n0.668489 0.411485 0.648738 H\n0.878533 0.961672 0.202713 Se\n0.121467 0.461672 0.797287 Se\n0.400506 0.926547 0.471574 O\n0.134932 0.894556 0.155164 O\n0.599495 0.426548 0.528426 O\n0.652657 0.828754 0.066310 O\n0.168034 0.787949 0.789558 O\n0.110363 0.338067 0.609786 O\n0.889637 0.838067 0.390214 O\n0.831966 0.287949 0.210442 O\n0.347343 0.328755 0.933690 O\n0.865068 0.394556 0.844836 O\n",
"nsites": 20,
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"elements": [
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"H",
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"O"
],
"chemical_system": "H-Li-O-Se",
"density": 2.427699825635154,
"density_atomic": 0.08361190764624182,
"volume": 239.2003790251873,
"volume_molar": 7.202491761675146,
"formula_full": "Li4 H4 Se2 O10",
"formula_reduced": "Li2H2SeO5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.2572120866666667,
"spacegroup": 4
},
{
"id": "jvasp-43550",
"created_at": "2022-09-04T14:36:05.993955Z",
"updated_at": "2022-09-04T14:36:05.993971Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n-2.852803 3.330538 2.344166\n-1.426534 5.921940 -4.875823\n-2.982429 -3.342934 -2.353019\nLi Ti Ni O\n4 2 4 10\ndirect\n0.903734 0.192534 0.499997 Li\n0.099457 0.801078 0.499997 Li\n0.600545 0.798918 0.000001 Li\n0.796274 0.407456 0.000001 Li\n0.702535 0.594929 0.499997 Ti\n0.997465 0.005068 0.000000 Ti\n0.198455 0.603102 -0.000003 Ni\n0.399732 0.200526 0.000000 Ni\n0.300267 0.399482 0.499998 Ni\n0.501546 0.996904 0.500001 Ni\n0.547370 0.410650 0.254200 O\n0.849998 0.800000 0.749997 O\n0.658009 0.189352 0.754193 O\n0.459146 0.597695 0.735792 O\n0.943159 0.597696 0.264199 O\n0.041993 0.410650 0.745806 O\n0.240854 0.002305 0.764208 O\n0.350000 0.800000 0.250001 O\n0.756839 0.002303 0.235797 O\n0.152627 0.189350 0.245797 O\n",
"nsites": 20,
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],
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"density": 4.887410348666169,
"density_atomic": 0.11358142651844788,
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"formula_full": "Li4 Ti2 Ni4 O10",
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{
"id": "jvasp-44914",
"created_at": "2022-09-04T14:38:10.128943Z",
"updated_at": "2022-09-04T14:38:10.128960Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n5.050100 -0.005592 0.000516\n1.598163 4.756393 -0.000661\n2.523991 -0.001122 7.335378\nLi Ti Co O\n4 2 4 10\ndirect\n0.199538 0.999958 0.600904 Li\n0.002604 0.000072 0.994680 Li\n0.700477 0.499945 0.599099 Li\n0.897336 0.500000 0.205322 Li\n0.098853 0.499949 0.802340 Ti\n0.801160 0.999975 0.397660 Ti\n0.302261 0.499955 0.395462 Co\n0.497565 0.500181 0.004789 Co\n0.597717 0.999882 0.804537 Co\n0.402394 0.000019 0.195211 Co\n0.950030 0.749960 0.599983 O\n0.042444 0.235582 0.398382 O\n0.340807 0.735632 0.801602 O\n0.450012 0.249960 0.600018 O\n0.133846 0.757025 0.207186 O\n0.241097 0.257026 0.992813 O\n0.857524 0.264431 0.801644 O\n0.658946 0.243034 0.207181 O\n0.559187 0.764380 0.398373 O\n0.766189 0.743035 0.992819 O\n",
"nsites": 20,
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"density_atomic": 0.11347063548422512,
"volume": 176.25705465252668,
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"formula_full": "Li4 Ti2 Co4 O10",
"formula_reduced": "Li2TiCo2O5",
"formula_anonymous": "AB2C2D5",
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"spacegroup": 15
},
{
"id": "jvasp-46151",
"created_at": "2022-09-04T14:38:09.862038Z",
"updated_at": "2022-09-04T14:38:09.862047Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n5.092901 -0.056962 0.039138\n1.875855 4.741536 0.014208\n2.596950 -0.015152 7.325934\nLi Ti Co O\n4 2 4 10\ndirect\n0.101687 0.504188 0.793503 Li\n0.202727 0.001122 0.598673 Li\n0.491726 0.487463 0.001499 Li\n0.798951 0.002317 0.405426 Li\n0.704969 0.493647 0.611543 Ti\n0.010515 -0.003360 -0.002241 Ti\n0.873913 0.512799 0.202866 Co\n0.600405 0.000209 0.791549 Co\n0.313102 0.505358 0.389495 Co\n0.400122 0.983358 0.216671 Co\n0.939443 0.736307 0.595826 O\n0.145570 0.755448 0.185804 O\n0.044641 0.264837 0.407890 O\n0.347564 0.745951 0.800880 O\n0.546619 0.746274 0.417043 O\n0.663732 0.237570 0.185868 O\n0.236917 0.237453 0.005959 O\n0.467545 0.267067 0.597898 O\n0.753948 0.770575 -0.004792 O\n0.855888 0.251435 0.798639 O\n",
"nsites": 20,
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"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.865465909788613,
"density_atomic": 0.11286256631224002,
"volume": 177.20667404167457,
"volume_molar": 5.335817673452012,
"formula_full": "Li4 Ti2 Co4 O10",
"formula_reduced": "Li2TiCo2O5",
"formula_anonymous": "AB2C2D5",
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"spacegroup": 1
},
{
"id": "jvasp-99100",
"created_at": "2022-09-04T14:35:41.010133Z",
"updated_at": "2022-09-04T14:35:41.010158Z",
"structure_string": "Ba2 U1 Cu2 S5\n1.0\n3.968363 -0.000036 0.923397\n1.509315 6.512257 2.501555\n-0.017898 0.012677 9.063804\nBa U Cu S\n2 1 2 5\ndirect\n0.823510 0.651109 0.701821 Ba\n0.176489 0.348892 0.298178 Ba\n0.000000 0.000000 0.000000 U\n0.445774 0.810669 0.298130 Cu\n0.554225 0.189332 0.701869 Cu\n0.612101 0.713359 0.062528 S\n0.854332 0.984111 0.307366 S\n0.387899 0.286641 0.937471 S\n0.500000 0.500000 0.500000 S\n0.145668 0.015889 0.692634 S\n",
"nsites": 10,
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],
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"density": 5.672049259858466,
"density_atomic": 0.042692017116119585,
"volume": 234.23582851099852,
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"formula_full": "Ba2 U1 Cu2 S5",
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"formula_anonymous": "AB2C2D5",
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"spacegroup": 12
},
{
"id": "jvasp-23445",
"created_at": "2022-09-04T14:37:38.767663Z",
"updated_at": "2022-09-04T14:37:38.767688Z",
"structure_string": "Sc4 V2 B4 Ir10\n1.0\n9.296206 0.000000 0.000000\n0.000000 9.296206 -0.000000\n0.000000 0.000000 3.160453\nSc V B Ir\n4 2 4 10\ndirect\n0.176087 0.676088 0.000000 Sc\n0.823913 0.323913 0.000000 Sc\n0.323913 0.176087 0.000000 Sc\n0.676088 0.823913 0.000000 Sc\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.122268 0.377732 0.000000 B\n0.622269 0.122268 0.000000 B\n0.377732 0.877732 0.000000 B\n0.877732 0.622269 0.000000 B\n0.215045 0.928611 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.715045 0.571389 0.500000 Ir\n0.571389 0.284955 0.500000 Ir\n0.428611 0.715045 0.500000 Ir\n0.284955 0.428611 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.928611 0.784955 0.500000 Ir\n0.784955 0.071389 0.500000 Ir\n0.071389 0.215045 0.500000 Ir\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07322665257521371,
"volume": 273.1245973514532,
"volume_molar": 8.223973851343871,
"formula_full": "Sc4 V2 B4 Ir10",
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"formula_anonymous": "AB2C2D5",
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"spacegroup": 127
}
]
}