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{
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"results": [
{
"id": "jvasp-112301",
"created_at": "2022-09-04T14:38:26.948895Z",
"updated_at": "2022-09-04T14:38:26.948907Z",
"structure_string": "Sc4 Co6 Si10\n1.0\n7.258258 -0.012922 2.463133\n-1.401021 7.121770 2.463133\n-0.001890 -0.002294 5.357196\nSc Co Si\n4 6 10\ndirect\n0.872207 0.591109 0.765274 Sc\n0.408892 0.127794 0.734725 Sc\n0.127793 0.408892 0.234725 Sc\n0.591109 0.872207 0.265274 Sc\n0.002405 0.997595 0.750000 Co\n0.543903 0.262947 0.126991 Co\n0.997595 0.002406 0.249999 Co\n0.456098 0.737054 0.873007 Co\n0.262947 0.543903 0.626992 Co\n0.737054 0.456098 0.373007 Co\n0.773574 0.226427 0.749999 Si\n0.075279 0.265762 0.828755 Si\n0.734239 0.924721 0.671244 Si\n0.924721 0.734239 0.171244 Si\n0.265761 0.075279 0.328754 Si\n0.209349 0.790651 0.750000 Si\n0.790651 0.209349 0.249999 Si\n0.513768 0.486233 0.750000 Si\n0.486233 0.513768 0.249999 Si\n0.226426 0.773574 0.249999 Si\n",
"nsites": 20,
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"formula_full": "Sc4 Co6 Si10",
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"spacegroup": 15
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{
"id": "jvasp-29089",
"created_at": "2022-09-04T14:37:50.036822Z",
"updated_at": "2022-09-04T14:37:50.036854Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.316142 0.000000 0.000000\n-1.658071 2.871873 0.000003\n0.000000 0.000043 37.438338\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666647 0.333293 0.042933 Te\n0.666648 0.333296 0.145134 Te\n0.333311 0.666623 0.093861 Mo\n0.666683 0.333367 0.281821 Mo\n0.333306 0.666613 0.469654 W\n0.666686 0.333372 0.657531 W\n0.333353 0.666706 0.702443 Se\n0.333353 0.666706 0.612398 Se\n0.333358 0.666715 0.322658 S\n0.666646 0.333291 0.428567 S\n0.666645 0.333290 0.510753 S\n0.333358 0.666717 0.240997 S\n",
"nsites": 12,
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"elements": [
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"Mo",
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"Se",
"S"
],
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"density": 5.12740754249443,
"density_atomic": 0.03365629730825429,
"volume": 356.5454598315831,
"volume_molar": 17.893057887039326,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.612121172222222,
"spacegroup": 156
},
{
"id": "jvasp-79688",
"created_at": "2022-09-04T14:37:14.243131Z",
"updated_at": "2022-09-04T14:37:14.243141Z",
"structure_string": "Zr1 Mn1 Rh2\n1.0\n-9.010835 0.000000 -5.202407\n-5.793759 0.019320 -0.369729\n-4.943972 2.422881 -1.841604\nZr Mn Rh\n1 1 2\ndirect\n0.500000 -0.000001 -0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.786412 -0.000001 -0.000000 Rh\n0.213589 -0.000000 -0.000000 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.022175042938795,
"density_atomic": 0.061746555721291355,
"volume": 64.7809412731458,
"volume_molar": 9.752998672804441,
"formula_full": "Zr1 Mn1 Rh2",
"formula_reduced": "ZrMnRh2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.612256935344828,
"spacegroup": 71
},
{
"id": "jvasp-48204",
"created_at": "2022-09-04T14:37:51.417610Z",
"updated_at": "2022-09-04T14:37:51.417637Z",
"structure_string": "Li2 Mn2 C4 O12\n1.0\n5.354593 0.007006 -0.237159\n2.669880 6.001510 -0.120894\n2.054511 0.005120 7.635646\nLi Mn C O\n2 2 4 12\ndirect\n0.518278 -0.055352 0.683437 Li\n0.214417 0.552821 0.183408 Li\n0.613283 0.515159 0.500211 Mn\n0.879634 0.982291 0.000247 Mn\n0.350736 0.594939 0.790077 C\n0.918331 0.107775 0.700860 C\n0.696979 0.902496 0.290123 C\n0.777890 0.389519 0.200861 C\n0.923477 0.455865 0.276281 O\n0.526533 0.426979 0.299452 O\n0.955696 0.884224 0.241296 O\n0.591008 0.862976 0.441444 O\n0.905285 0.197049 0.555434 O\n0.704437 0.070471 0.799609 O\n0.591254 0.613105 0.741287 O\n0.274245 0.537978 0.660838 O\n0.563431 0.959593 0.160924 O\n0.205255 0.634439 0.941408 O\n0.130383 0.041446 0.776169 O\n0.854401 0.300099 0.055470 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 2.4343290402489566,
"density_atomic": 0.08059442780110376,
"volume": 248.15611383652126,
"volume_molar": 7.472155239890573,
"formula_full": "Li2 Mn2 C4 O12",
"formula_reduced": "LiMn(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.612375824137931,
"spacegroup": 9
},
{
"id": "jvasp-117942",
"created_at": "2022-09-04T14:38:52.349779Z",
"updated_at": "2022-09-04T14:38:52.349799Z",
"structure_string": "C1 S1\n1.0\n3.243457 0.000000 -0.000000\n-1.621729 2.808916 0.000000\n0.000000 0.000000 3.171201\nC S\n1 1\ndirect\n0.000000 0.000000 0.000000 C\n0.333333 0.666668 0.000000 S\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "C-S",
"density": 2.5332476562717345,
"density_atomic": 0.06922442058222776,
"volume": 28.891538320993433,
"volume_molar": 8.699445527097827,
"formula_full": "C1 S1",
"formula_reduced": "CS",
"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"id": "jvasp-16138",
"created_at": "2022-09-04T14:36:57.210824Z",
"updated_at": "2022-09-04T14:36:57.210841Z",
"structure_string": "Pr1 Ni1 C2\n1.0\n3.892963 0.000000 0.000000\n0.000000 3.663247 -1.126940\n0.000000 -0.004940 3.832669\nPr Ni C\n1 1 2\ndirect\n0.000000 0.000588 0.999412 Pr\n0.500000 0.615499 0.384502 Ni\n0.500000 0.453146 0.844233 C\n0.500000 0.155768 0.546855 C\n",
"nsites": 4,
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"elements": [
"Pr",
"Ni",
"C"
],
"chemical_system": "C-Ni-Pr",
"density": 6.796556706399389,
"density_atomic": 0.07321236518677544,
"volume": 54.635579519872294,
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"formula_full": "Pr1 Ni1 C2",
"formula_reduced": "PrNiC2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.6130855625,
"spacegroup": 38
},
{
"id": "jvasp-28724",
"created_at": "2022-09-04T14:37:19.618405Z",
"updated_at": "2022-09-04T14:37:19.618428Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.312740 0.000000 0.000000\n-1.656370 2.869547 -0.000749\n0.000000 -0.008559 33.193169\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.334049 0.668098 0.730984 Te\n0.333732 0.667463 0.614893 Te\n0.332708 0.665416 0.084698 Mo\n0.666476 0.332951 0.276512 Mo\n0.333592 0.667184 0.468735 W\n0.667202 0.334404 0.673014 W\n0.333224 0.666446 0.327054 Se\n0.332996 0.665992 0.225950 Se\n0.665886 0.331771 0.038702 S\n0.666799 0.333595 0.422451 S\n0.666284 0.332568 0.130755 S\n0.667058 0.334114 0.515000 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.793798227459542,
"density_atomic": 0.038030485010471925,
"volume": 315.53633872131076,
"volume_molar": 15.835035388956435,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
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"spacegroup": 156
},
{
"id": "jvasp-35893",
"created_at": "2022-09-04T14:37:29.904654Z",
"updated_at": "2022-09-04T14:37:29.904678Z",
"structure_string": "Hf2 V2 Si2\n1.0\n3.662389 0.000000 0.000000\n0.000000 3.662389 0.000000\n-0.000000 0.000000 7.183920\nHf V Si\n2 2 2\ndirect\n0.500000 0.000000 0.361472 Hf\n0.000000 0.500000 0.638528 Hf\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.751310 Si\n0.000000 0.500000 0.248690 Si\n",
"nsites": 6,
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"elements": [
"Hf",
"V",
"Si"
],
"chemical_system": "Hf-Si-V",
"density": 8.875535556685358,
"density_atomic": 0.06226741278581446,
"volume": 96.35858841025909,
"volume_molar": 9.671416380691415,
"formula_full": "Hf2 V2 Si2",
"formula_reduced": "HfVSi",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-1729",
"created_at": "2022-09-04T14:35:49.134542Z",
"updated_at": "2022-09-04T14:35:49.134574Z",
"structure_string": "Cd1 C1 N2\n1.0\n3.357205 0.000993 4.117436\n1.466544 3.019947 4.117436\n0.001586 0.000993 5.312636\nCd C N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500001 0.499999 0.500001 C\n0.583983 0.583981 0.583983 N\n0.416019 0.416018 0.416019 N\n",
"nsites": 4,
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"elements": [
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"C",
"N"
],
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"density": 4.702519387412473,
"density_atomic": 0.07431158227314683,
"volume": 53.82740990895893,
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"formula_full": "Cd1 C1 N2",
"formula_reduced": "CdCN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.6138115625,
"spacegroup": 166
},
{
"id": "jvasp-62567",
"created_at": "2022-09-04T14:36:04.361994Z",
"updated_at": "2022-09-04T14:36:04.362021Z",
"structure_string": "Ba2 Na2 B18 O30\n1.0\n6.671540 -5.568724 0.012251\n6.671540 5.568724 0.012251\n2.007831 -0.000000 8.455111\nBa Na B O\n2 2 18 30\ndirect\n0.501974 0.501974 0.501974 Ba\n0.001974 0.001974 0.001974 Ba\n0.719523 0.719523 0.719523 Na\n0.219523 0.219523 0.219523 Na\n0.442573 0.932283 0.789218 B\n0.716185 0.839642 0.283346 B\n0.283346 0.716184 0.839642 B\n0.216185 0.783346 0.339642 B\n0.783346 0.339642 0.216184 B\n0.339642 0.216185 0.783346 B\n0.127404 0.276601 0.615185 B\n0.839642 0.283347 0.716184 B\n0.276601 0.615185 0.127404 B\n0.115186 0.776600 0.627404 B\n0.776601 0.627404 0.115185 B\n0.627404 0.115186 0.776601 B\n0.942573 0.289219 0.432283 B\n0.432283 0.942573 0.289218 B\n0.289219 0.432283 0.942573 B\n0.932283 0.789219 0.442573 B\n0.789219 0.442573 0.932283 B\n0.615185 0.127404 0.276601 B\n0.793340 0.774143 0.137600 O\n0.774142 0.137600 0.793340 O\n0.508157 0.237800 0.749969 O\n0.749969 0.508157 0.237800 O\n0.237800 0.749969 0.508157 O\n0.249969 0.737800 0.008157 O\n0.284155 0.928418 0.266968 O\n0.008157 0.249969 0.737800 O\n0.266968 0.284155 0.928418 O\n0.928418 0.266969 0.284155 O\n0.428418 0.784155 0.766968 O\n0.137600 0.793339 0.774142 O\n0.737800 0.008158 0.249969 O\n0.293340 0.637600 0.274142 O\n0.284977 0.461076 0.097130 O\n0.274143 0.293340 0.637600 O\n0.817327 0.314447 0.548759 O\n0.548760 0.817327 0.314447 O\n0.314447 0.548760 0.817327 O\n0.048760 0.814447 0.317327 O\n0.814447 0.317327 0.048760 O\n0.317327 0.048760 0.814447 O\n0.097130 0.284977 0.461076 O\n0.461076 0.097130 0.284977 O\n0.784155 0.766968 0.428418 O\n0.961076 0.784977 0.597130 O\n0.784977 0.597130 0.961076 O\n0.597130 0.961076 0.784977 O\n0.637600 0.274143 0.293340 O\n0.766968 0.428418 0.784155 O\n",
"nsites": 52,
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],
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"density_atomic": 0.08280597390776179,
"volume": 627.974016197469,
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"formula_full": "Ba2 Na2 B18 O30",
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"spacegroup": 161
},
{
"id": "jvasp-97577",
"created_at": "2022-09-04T14:35:49.812825Z",
"updated_at": "2022-09-04T14:35:49.812850Z",
"structure_string": "Li2 C1 N2\n1.0\n3.392445 -0.000000 -1.327869\n-0.519753 3.352393 -1.327869\n0.034640 0.040425 5.085949\nLi C N\n2 1 2\ndirect\n0.749999 0.249999 0.499999 Li\n0.250000 0.749999 0.499999 Li\n0.000000 0.000000 0.000000 C\n0.140720 0.140720 0.281440 N\n0.859279 0.859278 0.718559 N\n",
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],
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"volume": 58.205730490622265,
"volume_molar": 7.010462041063023,
"formula_full": "Li2 C1 N2",
"formula_reduced": "Li2CN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.6139653,
"spacegroup": 139
},
{
"id": "jvasp-30678",
"created_at": "2022-09-04T14:38:33.509856Z",
"updated_at": "2022-09-04T14:38:33.509880Z",
"structure_string": "Mo4 O10\n1.0\n3.739992 0.000023 0.000037\n0.000023 3.799317 -0.000262\n0.000110 0.000668 13.043325\nMo O\n4 10\ndirect\n0.018572 0.999945 0.142999 Mo\n0.518565 0.000054 0.357001 Mo\n0.518575 0.000054 0.642998 Mo\n0.018567 0.999948 0.857001 Mo\n0.518572 -0.000003 0.189752 O\n0.018567 0.000002 0.310247 O\n0.018576 0.000001 0.689752 O\n0.518570 -0.000000 0.810246 O\n0.018566 0.499959 0.855404 O\n0.518578 0.500041 0.644594 O\n0.518562 0.500037 0.355405 O\n0.518571 0.000047 0.499999 O\n0.018570 0.999953 0.000000 O\n0.018575 0.499964 0.144594 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mo-O",
"density": 4.871772963593395,
"density_atomic": 0.07553765777672394,
"volume": 185.33802095613743,
"volume_molar": 7.97236893126921,
"formula_full": "Mo4 O10",
"formula_reduced": "Mo2O5",
"formula_anonymous": "A2B5",
"energy_above_hull": 3.6143399,
"spacegroup": 65
}
]
}