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{
"id": "jvasp-49604",
"created_at": "2022-09-04T14:37:27.588735Z",
"updated_at": "2022-09-04T14:37:27.588745Z",
"structure_string": "Mg4 Cu2 Sb2 O12\n1.0\n0.000000 5.405380 -0.019144\n7.373995 0.000000 0.000000\n0.000000 -1.019975 -5.393248\nMg Cu Sb O\n4 2 2 12\ndirect\n0.465950 0.750000 0.419532 Mg\n0.534049 0.250000 0.580468 Mg\n0.935564 0.750000 0.972154 Mg\n0.064436 0.250000 0.027846 Mg\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.354449 0.554698 0.673360 O\n0.596996 0.750000 0.080079 O\n0.645550 0.054698 0.326640 O\n0.127463 0.250000 0.410393 O\n0.135107 0.927243 0.207742 O\n0.864892 0.072758 0.792258 O\n0.135107 0.572758 0.207742 O\n0.354449 0.945303 0.673360 O\n0.872536 0.750000 0.589607 O\n0.645550 0.445303 0.326640 O\n0.864892 0.427242 0.792258 O\n0.403003 0.250000 0.919921 O\n",
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{
"id": "jvasp-57519",
"created_at": "2022-09-04T14:37:29.275519Z",
"updated_at": "2022-09-04T14:37:29.275529Z",
"structure_string": "Li4 Al4 Si4 O16\n1.0\n4.953094 0.000000 0.000000\n0.000000 6.582106 0.000000\n0.000000 0.000000 10.059460\nLi Al Si O\n4 4 4 16\ndirect\n0.255991 0.988741 0.350979 Li\n0.755991 0.488741 0.149021 Li\n0.755991 0.011260 0.649021 Li\n0.255991 0.511260 0.850979 Li\n0.751718 0.510799 0.672681 Al\n0.251719 0.010799 0.827319 Al\n0.251719 0.489202 0.327319 Al\n0.751718 0.989202 0.172681 Al\n0.750801 0.726936 0.408780 Si\n0.750801 0.773065 0.908780 Si\n0.250802 0.226936 0.091220 Si\n0.250802 0.273064 0.591220 Si\n0.313116 0.226772 0.931167 O\n0.358325 0.061840 0.661339 O\n0.858325 0.938160 0.338661 O\n0.358325 0.438160 0.161339 O\n0.313116 0.273228 0.431167 O\n0.858325 0.561841 0.838661 O\n0.400324 0.461919 0.668712 O\n0.900323 0.961919 0.831288 O\n0.813116 0.726772 0.568833 O\n0.900323 0.538081 0.331288 O\n0.424122 0.710704 0.380177 O\n0.924122 0.289297 0.619823 O\n0.924122 0.210704 0.119823 O\n0.400324 0.038081 0.168712 O\n0.424122 0.789297 0.880177 O\n0.813116 0.773229 0.068833 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08537720263733245,
"volume": 327.9563997773404,
"volume_molar": 7.053570009292773,
"formula_full": "Li4 Al4 Si4 O16",
"formula_reduced": "LiAlSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-48630",
"created_at": "2022-09-04T14:37:12.538348Z",
"updated_at": "2022-09-04T14:37:12.538377Z",
"structure_string": "Li4 Mn6 O2 F12\n1.0\n5.881925 -0.134997 -0.091293\n0.735741 6.563528 -0.021536\n2.411063 2.670090 7.231839\nLi Mn O F\n4 6 2 12\ndirect\n0.290293 0.876816 0.484904 Li\n0.094575 0.314757 0.085222 Li\n0.905425 0.685243 0.914778 Li\n0.709707 0.123183 0.515096 Li\n0.744429 0.548872 0.655662 Mn\n0.897854 0.812437 0.225489 Mn\n0.379493 0.754760 0.937685 Mn\n0.620507 0.245240 0.062315 Mn\n0.102146 0.187563 0.774511 Mn\n0.255571 0.451128 0.344338 Mn\n0.091033 0.588741 0.133846 O\n0.908967 0.411258 0.866154 O\n0.579179 0.558169 0.129988 F\n0.080409 0.708766 0.448594 F\n0.420821 0.441830 0.870012 F\n0.583171 0.724037 0.443115 F\n0.767473 0.968304 0.989268 F\n0.172839 0.877753 0.732736 F\n0.317886 0.152363 0.282839 F\n0.682114 0.847637 0.717161 F\n0.827161 0.122247 0.267264 F\n0.232527 0.031696 0.010732 F\n0.416829 0.275963 0.556885 F\n0.919592 0.291234 0.551406 F\n",
"nsites": 24,
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"elements": [
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"F"
],
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"density": 3.641520322437781,
"density_atomic": 0.08525071259507028,
"volume": 281.5225734709909,
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"formula_full": "Li4 Mn6 O2 F12",
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"formula_anonymous": "AB2C3D6",
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},
{
"id": "jvasp-102263",
"created_at": "2022-09-04T14:37:12.539641Z",
"updated_at": "2022-09-04T14:37:12.539662Z",
"structure_string": "Rb2 Ag1 Mo1 Cl6\n1.0\n6.277150 -0.000000 3.624114\n2.092383 5.918153 3.624114\n-0.000000 -0.000000 7.248228\nRb Ag Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.760677 0.239323 0.239322 Cl\n0.239323 0.239323 0.760677 Cl\n0.239323 0.760677 0.760677 Cl\n0.239323 0.760677 0.239323 Cl\n0.760677 0.239323 0.760677 Cl\n0.760677 0.760677 0.239322 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.6228319376184333,
"density_atomic": 0.03713808095386168,
"volume": 269.26539398800526,
"volume_molar": 16.215541043926255,
"formula_full": "Rb2 Ag1 Mo1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-9367",
"created_at": "2022-09-04T14:37:27.531809Z",
"updated_at": "2022-09-04T14:37:27.531832Z",
"structure_string": "Ba1 Zn1 Cr4 O8\n1.0\n2.683241 -4.647510 0.000000\n2.683241 4.647510 0.000000\n-0.000000 -0.000000 7.166785\nBa Zn Cr O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.739868 Cr\n0.666667 0.333333 0.739868 Cr\n0.333333 0.666667 0.260131 Cr\n0.666667 0.333333 0.260131 Cr\n0.317733 0.317733 0.678248 O\n0.682267 -0.000000 0.678248 O\n-0.000000 0.682267 0.678248 O\n0.682267 0.682267 0.321751 O\n-0.000000 0.317733 0.321751 O\n0.317733 -0.000000 0.321751 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
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"Cr",
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],
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"density": 5.004656371583948,
"density_atomic": 0.07832378195421591,
"volume": 178.74519910419656,
"volume_molar": 7.688776779854982,
"formula_full": "Ba1 Zn1 Cr4 O8",
"formula_reduced": "BaZnCr4O8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 3.094631712142857,
"spacegroup": 162
},
{
"id": "jvasp-28528",
"created_at": "2022-09-04T14:37:27.521556Z",
"updated_at": "2022-09-04T14:37:27.521585Z",
"structure_string": "Mo2 W1 Se4 S2\n1.0\n3.282850 0.000000 0.000000\n-1.641426 2.839826 -0.135196\n0.000000 -0.978205 19.462306\nMo W Se S\n2 1 4 2\ndirect\n0.221861 0.443723 0.012683 Mo\n0.445942 0.891884 0.685440 Mo\n0.665506 0.331012 0.342809 W\n0.361499 0.723002 0.430431 Se\n0.750110 0.500222 0.598340 Se\n0.808418 0.616837 0.772493 Se\n0.302851 0.605706 0.255206 Se\n0.528642 0.057281 0.933398 S\n0.581772 0.163545 0.092038 S\n",
"nsites": 9,
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"elements": [
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"S"
],
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"density": 6.932599858014419,
"density_atomic": 0.049721688751911235,
"volume": 181.0075286240967,
"volume_molar": 12.111697955489326,
"formula_full": "Mo2 W1 Se4 S2",
"formula_reduced": "Mo2W(Se2S)2",
"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-36198",
"created_at": "2022-09-04T14:37:28.522705Z",
"updated_at": "2022-09-04T14:37:28.522725Z",
"structure_string": "Al1 V1 Fe1 Co1\n1.0\n2.861896 2.861896 -0.000000\n2.861896 -0.000000 -2.861896\n0.000000 2.861896 -2.861896\nAl V Fe Co\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500001 0.500001 0.500001 V\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
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"V",
"Fe",
"Co"
],
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"density_atomic": 0.08532345887396711,
"volume": 46.880424830274116,
"volume_molar": 7.058012930412747,
"formula_full": "Al1 V1 Fe1 Co1",
"formula_reduced": "AlVFeCo",
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"spacegroup": 216
},
{
"id": "jvasp-79259",
"created_at": "2022-09-04T14:37:12.629952Z",
"updated_at": "2022-09-04T14:37:12.629984Z",
"structure_string": "Ca1 Al1 Si1 H1\n1.0\n4.143250 0.000000 0.000000\n-2.071625 3.588160 -0.000000\n0.000000 -0.000000 4.724040\nCa Al Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.001675 Ca\n0.666667 0.333333 0.545093 Al\n0.333332 0.666667 0.431140 Si\n0.666667 0.333333 0.915392 H\n",
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],
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"volume": 70.23062054383679,
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"formula_full": "Ca1 Al1 Si1 H1",
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"spacegroup": 156
},
{
"id": "jvasp-21344",
"created_at": "2022-09-04T14:37:07.743867Z",
"updated_at": "2022-09-04T14:37:07.743900Z",
"structure_string": "Mg2 Co2 Si4 O12\n1.0\n4.889059 -0.122626 0.876046\n1.018935 6.397623 0.527523\n-0.211533 -0.020107 6.496225\nMg Co Si O\n2 2 4 12\ndirect\n0.750001 0.271610 0.728388 Mg\n0.250002 0.728388 0.271612 Mg\n0.250000 0.085166 0.914834 Co\n0.750000 0.914835 0.085165 Co\n0.290220 0.208703 0.394102 Si\n0.209781 0.605897 0.791296 Si\n0.790220 0.394102 0.208704 Si\n0.709782 0.791295 0.605897 Si\n0.642422 0.971000 0.777607 O\n0.857580 0.222391 0.028999 O\n0.631342 0.616953 0.144922 O\n0.868660 0.855077 0.383046 O\n0.368659 0.383044 0.855077 O\n-0.089348 0.585044 0.704572 O\n0.089349 0.414955 0.295426 O\n0.410653 0.704572 0.585045 O\n0.357579 0.028998 0.222393 O\n0.589350 0.295427 0.414954 O\n0.131342 0.144921 0.616953 O\n0.142423 0.777608 0.971000 O\n",
"nsites": 20,
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],
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"density": 3.8092734962297747,
"density_atomic": 0.09744875093372611,
"volume": 205.23608366824314,
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"formula_full": "Mg2 Co2 Si4 O12",
"formula_reduced": "MgCo(SiO3)2",
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"spacegroup": 15
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{
"id": "jvasp-35743",
"created_at": "2022-09-04T14:37:27.504201Z",
"updated_at": "2022-09-04T14:37:27.504230Z",
"structure_string": "Ba1 Ga1 Ge1 H1\n1.0\n2.187037 -3.788058 0.000000\n2.187037 3.788058 -0.000000\n0.000000 0.000000 5.240958\nBa Ga Ge H\n1 1 1 1\ndirect\n0.000000 0.000000 -0.000388 Ba\n0.666668 0.333334 0.549838 Ga\n0.333334 0.666668 0.444701 Ge\n0.666668 0.333334 0.885750 H\n",
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"spacegroup": 156
},
{
"id": "jvasp-42969",
"created_at": "2022-09-04T14:37:27.457875Z",
"updated_at": "2022-09-04T14:37:27.457903Z",
"structure_string": "Li2 Sb2 P4 O16\n1.0\n0.000000 4.836965 0.017339\n5.784516 0.000000 0.000000\n0.000000 -0.155246 -9.846560\nLi Sb P O\n2 2 4 16\ndirect\n0.601540 0.250000 0.221010 Li\n0.398460 0.750001 0.778990 Li\n0.062851 0.750001 0.276546 Sb\n0.937150 0.250000 0.723454 Sb\n0.635776 0.750001 0.086203 P\n0.111581 0.250000 0.413193 P\n0.888419 0.750001 0.586807 P\n0.364224 0.250000 0.913797 P\n0.203225 0.045792 0.835804 O\n0.203225 0.454208 0.835804 O\n0.737519 0.534564 0.653017 O\n0.737519 0.965437 0.653017 O\n0.192822 0.750001 0.607179 O\n0.199004 0.250000 0.568363 O\n0.800996 0.750001 0.431637 O\n0.796775 0.545792 0.164196 O\n0.262482 0.465437 0.346983 O\n0.262482 0.034564 0.346983 O\n0.675385 0.250000 0.873569 O\n0.796775 0.954209 0.164196 O\n0.324615 0.750001 0.126431 O\n0.348583 0.250000 0.063766 O\n0.807178 0.250000 0.392821 O\n0.651417 0.750001 0.936234 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.841355536862644,
"density_atomic": 0.08711867964555879,
"volume": 275.4862688190832,
"volume_molar": 6.912571201148826,
"formula_full": "Li2 Sb2 P4 O16",
"formula_reduced": "LiSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.632973758333333,
"spacegroup": 11
},
{
"id": "jvasp-46539",
"created_at": "2022-09-04T14:37:28.505070Z",
"updated_at": "2022-09-04T14:37:28.505098Z",
"structure_string": "Li2 Mn2 Al2 O6\n1.0\n5.511335 0.309004 -0.186845\n-2.456007 4.717121 0.222290\n-2.915521 -1.690574 4.843054\nLi Mn Al O\n2 2 2 6\ndirect\n0.316400 0.076351 0.569447 Li\n0.683599 0.923649 0.430553 Li\n0.666642 0.422030 0.261373 Mn\n0.333357 0.577970 0.738627 Mn\n0.008557 0.756691 0.921138 Al\n-0.008557 0.243309 0.078861 Al\n0.015514 0.757381 0.619481 O\n0.706502 0.426140 0.916138 O\n0.283320 0.071929 0.218714 O\n0.716679 0.928070 0.781286 O\n0.293497 0.573860 0.083862 O\n0.984485 0.242618 0.380519 O\n",
"nsites": 12,
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],
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"density": 3.5479102037001558,
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"volume": 128.10885491867523,
"volume_molar": 6.429079641022339,
"formula_full": "Li2 Mn2 Al2 O6",
"formula_reduced": "LiMnAlO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 2
}
]
}