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{
"id": "jvasp-43407",
"created_at": "2022-09-04T14:38:06.301929Z",
"updated_at": "2022-09-04T14:38:06.301946Z",
"structure_string": "Li6 W1 O6\n1.0\n5.614662 0.015862 0.005554\n2.715562 4.914142 0.003377\n2.721086 1.612750 4.638693\nLi W O\n6 1 6\ndirect\n0.086227 0.719804 0.509643 Li\n0.490387 0.913761 0.280181 Li\n0.280236 0.490420 0.913820 Li\n0.719764 0.509579 0.086179 Li\n0.509614 0.086238 0.719819 Li\n0.913773 0.280195 0.490356 Li\n0.000000 0.000000 0.000000 W\n0.204746 0.901272 0.646976 O\n0.352971 0.795163 0.098802 O\n0.098875 0.352962 0.795247 O\n0.901126 0.647038 0.204752 O\n0.647030 0.204836 0.901197 O\n0.795255 0.098728 0.353024 O\n",
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"formula_full": "Li6 W1 O6",
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{
"id": "jvasp-14089",
"created_at": "2022-09-04T14:38:06.302118Z",
"updated_at": "2022-09-04T14:38:06.302140Z",
"structure_string": "Ga1 Co2 Ni1\n1.0\n3.515526 0.000000 -0.000000\n0.000000 3.515526 0.000000\n-0.000000 -0.000000 3.724413\nGa Co Ni\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500001 0.500000 Co\n0.500001 0.000000 0.500000 Co\n0.500001 0.500001 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ga1 Co2 Ni1",
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{
"id": "jvasp-36795",
"created_at": "2022-09-04T14:38:06.306238Z",
"updated_at": "2022-09-04T14:38:06.306265Z",
"structure_string": "Ba2 Au2 O4\n1.0\n-2.116907 3.269321 -0.008862\n-5.029605 -3.275732 -1.994783\n-0.005362 0.000051 6.325067\nBa Au O\n2 2 4\ndirect\n0.000001 0.500000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Au\n0.500000 0.500000 0.500001 Au\n0.726771 0.752787 0.752788 O\n0.500000 0.301227 0.698774 O\n0.500001 0.698774 0.301227 O\n0.273230 0.247213 0.247214 O\n",
"nsites": 8,
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"elements": [
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"Au",
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"density": 8.22499085664155,
"density_atomic": 0.05409018248537481,
"volume": 147.90114642639784,
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"formula_full": "Ba2 Au2 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-37108",
"created_at": "2022-09-04T14:38:06.308050Z",
"updated_at": "2022-09-04T14:38:06.308067Z",
"structure_string": "Ru2 C2\n1.0\n-1.391693 -2.410482 -0.000000\n-2.783384 0.000000 0.000000\n-1.391693 -0.803494 -6.279288\nRu C\n2 2\ndirect\n0.228806 0.228806 0.313580 Ru\n0.771192 0.771192 0.686420 Ru\n0.036943 0.036944 0.889169 C\n0.963055 0.963054 0.110831 C\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "C-Ru",
"density": 8.914154555248958,
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"volume": 42.129608335746504,
"volume_molar": 6.34276078903837,
"formula_full": "Ru2 C2",
"formula_reduced": "RuC",
"formula_anonymous": "AB",
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"spacegroup": 166
},
{
"id": "jvasp-9459",
"created_at": "2022-09-04T14:38:06.315525Z",
"updated_at": "2022-09-04T14:38:06.315553Z",
"structure_string": "Ca2 Ti3 O8\n1.0\n4.845335 -0.011687 -1.535062\n-0.894743 5.317786 -2.864692\n-0.040130 -0.082863 6.366546\nCa Ti O\n2 3 8\ndirect\n0.661873 0.725511 0.451020 Ca\n0.338126 0.274491 0.548981 Ca\n0.500000 1.000000 0.000001 Ti\n0.999998 0.733976 0.000000 Ti\n0.999998 0.266024 -0.000000 Ti\n0.047898 0.395640 0.791280 O\n0.952102 0.604360 0.208722 O\n0.093983 0.899987 0.799974 O\n0.906017 0.100013 0.200027 O\n0.394094 0.324806 0.208577 O\n0.394095 0.883770 0.208578 O\n0.605906 0.116230 0.791424 O\n0.605906 0.675194 0.791424 O\n",
"nsites": 13,
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"elements": [
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"O"
],
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"density": 3.5970223210514556,
"density_atomic": 0.08005723109687873,
"volume": 162.3838324394265,
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"formula_full": "Ca2 Ti3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
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{
"id": "jvasp-43409",
"created_at": "2022-09-04T14:38:06.319184Z",
"updated_at": "2022-09-04T14:38:06.319214Z",
"structure_string": "Na2 Ni2 B2 O6\n1.0\n4.998981 -0.030014 0.017618\n-2.467402 -4.349129 -0.106328\n-1.097927 -0.112435 -5.439037\nNa Ni B O\n2 2 2 6\ndirect\n0.653126 0.320331 0.746012 Na\n0.343804 0.674248 0.250688 Na\n0.998451 0.997291 0.498367 Ni\n0.998439 0.997258 0.998363 Ni\n0.323416 0.657208 0.746887 B\n0.673471 0.337355 0.249811 B\n0.128795 0.344327 0.728365 O\n0.868082 0.650234 0.268355 O\n0.627790 0.782848 0.707035 O\n0.213305 0.842014 0.806428 O\n0.783616 0.152585 0.190271 O\n0.369098 0.211704 0.289660 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.937051857109061,
"density_atomic": 0.10125594974003556,
"volume": 118.5115544400975,
"volume_molar": 5.947443854372251,
"formula_full": "Na2 Ni2 B2 O6",
"formula_reduced": "NaNiBO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 2
},
{
"id": "jvasp-14125",
"created_at": "2022-09-04T14:38:06.324547Z",
"updated_at": "2022-09-04T14:38:06.324566Z",
"structure_string": "Tl4 Sn4 S6\n1.0\n6.926577 -0.076438 -1.786424\n-0.937059 6.991191 -3.932442\n-0.052392 -0.024884 8.260666\nTl Sn S\n4 4 6\ndirect\n0.507117 0.225874 0.239423 Tl\n0.992884 0.986451 0.760578 Tl\n0.492884 0.774126 0.760578 Tl\n0.007116 0.013549 0.239423 Tl\n0.467593 0.748593 0.240268 Sn\n0.032407 0.508327 0.759734 Sn\n0.532408 0.251407 0.759734 Sn\n0.967593 0.491674 0.240268 Sn\n0.695100 0.637628 0.453249 S\n0.804901 0.184381 0.546752 S\n0.304900 0.362372 0.546752 S\n0.195100 0.815619 0.453249 S\n0.750000 0.589695 0.000000 S\n0.250000 0.410305 0.000000 S\n",
"nsites": 14,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 6.194092755874457,
"density_atomic": 0.03517219301836694,
"volume": 398.041714165767,
"volume_molar": 17.121880221842392,
"formula_full": "Tl4 Sn4 S6",
"formula_reduced": "Tl2Sn2S3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 15
},
{
"id": "jvasp-29474",
"created_at": "2022-09-04T14:38:06.330243Z",
"updated_at": "2022-09-04T14:38:06.330265Z",
"structure_string": "Cd2 Sb2 S4 Br2\n1.0\n3.980238 0.000000 -0.000000\n-1.990120 6.522275 -0.144115\n-0.000000 -0.028201 9.662690\nCd Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.283842 0.567684 0.689244 Sb\n0.716158 0.432317 0.310756 Sb\n0.915266 0.830532 0.741328 S\n0.353781 0.707562 0.447565 S\n0.646220 0.292439 0.552434 S\n0.084735 0.169469 0.258672 S\n0.362853 0.725707 0.075578 Br\n0.637147 0.274294 0.924422 Br\n",
"nsites": 10,
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"elements": [
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"Sb",
"S",
"Br"
],
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"density": 5.007583183393937,
"density_atomic": 0.03986775797283032,
"volume": 250.82925422630865,
"volume_molar": 15.105290756766555,
"formula_full": "Cd2 Sb2 S4 Br2",
"formula_reduced": "CdSbS2Br",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-108048",
"created_at": "2022-09-04T14:38:06.331041Z",
"updated_at": "2022-09-04T14:38:06.331067Z",
"structure_string": "Yb2 B2 O6\n1.0\n3.874985 0.270177 0.000000\n-1.535203 3.568145 0.000000\n0.000000 0.000000 8.510992\nYb B O\n2 2 6\ndirect\n0.915885 0.915885 0.500000 Yb\n0.915885 0.915885 -0.000000 Yb\n0.511092 0.227556 0.250000 B\n0.227555 0.511092 0.750000 B\n0.675219 0.340176 0.392289 O\n0.340176 0.675219 0.607711 O\n0.340176 0.675219 0.892289 O\n0.675219 0.340176 0.107711 O\n0.170550 -0.025031 0.250000 O\n-0.025032 0.170550 0.750000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.352655990663404,
"density_atomic": 0.08250317143395994,
"volume": 121.20746180047816,
"volume_molar": 7.299283961248025,
"formula_full": "Yb2 B2 O6",
"formula_reduced": "YbBO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.7865167566666666,
"spacegroup": 40
},
{
"id": "jvasp-12540",
"created_at": "2022-09-04T14:38:06.331126Z",
"updated_at": "2022-09-04T14:38:06.331153Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.252918 -0.034134\n7.440578 0.000000 0.000000\n0.000000 -2.843582 -8.427289\nK Zn Br\n4 2 8\ndirect\n0.233226 0.773507 0.430980 K\n0.766775 0.273507 0.569020 K\n0.282367 0.770985 0.947504 K\n0.717634 0.270985 0.052495 K\n0.719601 0.738550 0.797877 Zn\n0.280399 0.238550 0.202123 Zn\n0.903650 0.708808 0.077327 Br\n0.096350 0.208808 0.922673 Br\n0.917207 0.716393 0.623700 Br\n0.082794 0.216393 0.376300 Br\n0.519771 0.007397 0.744998 Br\n0.480230 0.507397 0.255001 Br\n0.474830 0.499552 0.731707 Br\n0.525170 0.999552 0.268293 Br\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.3773140845592944,
"density_atomic": 0.030734884924370227,
"volume": 455.50845674060605,
"volume_molar": 19.59382888473072,
"formula_full": "K4 Zn2 Br8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 4
},
{
"id": "jvasp-12481",
"created_at": "2022-09-04T14:38:06.335874Z",
"updated_at": "2022-09-04T14:38:06.335899Z",
"structure_string": "B3 N3 Cl6\n1.0\n6.042468 -0.081648 -0.271764\n-0.280570 6.036502 -0.271764\n-0.079002 -0.081648 6.048060\nB N Cl\n3 3 6\ndirect\n0.188906 0.932769 0.874417 B\n0.874417 0.188905 0.932771 B\n0.932771 0.874416 0.188907 B\n0.817130 0.062963 0.118762 N\n0.118761 0.817130 0.062964 N\n0.062964 0.118761 0.817130 N\n0.409197 0.850601 0.720858 Cl\n0.720858 0.409196 0.850602 Cl\n0.850602 0.720857 0.409198 Cl\n0.596898 0.139692 0.266807 Cl\n0.266806 0.596898 0.139692 Cl\n0.139692 0.266806 0.596898 Cl\n",
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],
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"density": 2.1656204081448727,
"density_atomic": 0.05449714515876003,
"volume": 220.19502058395594,
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"formula_full": "B3 N3 Cl6",
"formula_reduced": "BNCl2",
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"spacegroup": 146
},
{
"id": "jvasp-12233",
"created_at": "2022-09-04T14:38:06.336381Z",
"updated_at": "2022-09-04T14:38:06.336405Z",
"structure_string": "Ba3 V2 O8\n1.0\n5.419628 0.001835 5.791588\n2.288409 4.912796 5.791588\n0.002878 0.001835 7.931888\nBa V O\n3 2 8\ndirect\n0.205246 0.205246 0.205246 Ba\n0.794755 0.794753 0.794754 Ba\n0.000000 0.000000 0.000000 Ba\n0.592478 0.592477 0.592478 V\n0.407523 0.407522 0.407523 V\n0.672317 0.672315 0.672317 O\n0.327684 0.327683 0.327684 O\n0.241262 0.727191 0.727191 O\n0.727192 0.727191 0.241262 O\n0.727192 0.241260 0.727192 O\n0.758739 0.272808 0.272809 O\n0.272809 0.758739 0.272809 O\n0.272810 0.272808 0.758739 O\n",
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],
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"density_atomic": 0.06159903874414858,
"volume": 211.0422543117184,
"volume_molar": 9.776355090560655,
"formula_full": "Ba3 V2 O8",
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"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.339474946923077,
"spacegroup": 166
}
]
}