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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=1259",
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"results": [
{
"id": "jvasp-23044",
"created_at": "2022-09-04T14:38:33.011026Z",
"updated_at": "2022-09-04T14:38:33.011058Z",
"structure_string": "Sr2 Ni8 Sn4\n1.0\n6.442073 0.024926 -2.230795\n-3.258519 5.557245 -2.230795\n-0.014216 -0.024926 6.817370\nSr Ni Sn\n2 8 4\ndirect\n0.750000 0.750000 -0.000001 Sr\n0.250000 0.250000 -0.000000 Sr\n0.526118 0.297777 0.499999 Ni\n0.026119 0.526119 0.228341 Ni\n0.297776 0.797776 0.771656 Ni\n0.797776 0.026119 0.499999 Ni\n0.202222 0.973880 0.499998 Ni\n0.973880 0.473881 0.771656 Ni\n0.473880 0.702222 0.499999 Ni\n0.702223 0.202223 0.228341 Ni\n0.839522 0.660477 0.499999 Sn\n0.660476 0.160477 0.820954 Sn\n0.339522 0.839522 0.179043 Sn\n0.160476 0.339522 0.499999 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"density": 7.62267311176581,
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"volume": 243.90193287421275,
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"formula_full": "Sr2 Ni8 Sn4",
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{
"id": "jvasp-79760",
"created_at": "2022-09-04T14:37:13.927061Z",
"updated_at": "2022-09-04T14:37:13.927088Z",
"structure_string": "Ga1 Ag1 S2\n1.0\n-1.797256 3.112938 -0.000000\n-3.594511 -0.000000 -0.000000\n-1.797256 1.037646 6.940767\nGa Ag S\n1 1 2\ndirect\n0.001559 0.001558 0.995326 Ga\n0.845159 0.845159 0.464525 Ag\n0.729383 0.729383 0.811854 S\n0.264902 0.264901 0.205296 S\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Ga1 Ag1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-40880",
"created_at": "2022-09-04T14:37:39.718788Z",
"updated_at": "2022-09-04T14:37:39.718808Z",
"structure_string": "Pm1 Y1 Mg2\n1.0\n0.000000 3.809840 3.809840\n3.809840 -0.000000 3.809840\n3.809840 3.809840 0.000000\nPm Y Mg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Y",
"Mg"
],
"chemical_system": "Mg-Pm-Y",
"density": 4.241717180671519,
"density_atomic": 0.03616677497555167,
"volume": 110.5987471292078,
"volume_molar": 16.65103057729338,
"formula_full": "Pm1 Y1 Mg2",
"formula_reduced": "PmYMg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.67180118125,
"spacegroup": 225
},
{
"id": "jvasp-111969",
"created_at": "2022-09-04T14:38:42.717168Z",
"updated_at": "2022-09-04T14:38:42.717193Z",
"structure_string": "Li8 Ni6 O4 F12\n1.0\n5.021341 -0.008359 0.881867\n-1.561266 11.195563 -0.814004\n-0.000324 -0.008179 5.090821\nLi Ni O F\n8 6 4 12\ndirect\n0.016780 -0.001253 0.011968 Li\n0.516779 0.498747 0.011968 Li\n0.108230 0.126240 0.488011 Li\n0.608229 0.626240 0.488010 Li\n0.259238 0.247238 0.989078 Li\n0.759236 0.747237 0.989077 Li\n0.365747 0.377757 0.510929 Li\n0.865746 0.877757 0.510929 Li\n0.062505 0.562509 0.750001 Ni\n0.180509 0.682382 0.249194 Ni\n0.944487 0.442620 0.250811 Ni\n0.562506 0.062509 0.750002 Ni\n0.680513 0.182383 0.249195 Ni\n0.444485 0.942619 0.250811 Ni\n0.259927 0.534497 0.388908 O\n0.759931 0.034497 0.388911 O\n0.365067 0.090505 0.111096 O\n0.865069 0.590505 0.111096 O\n0.040223 0.279380 0.350553 F\n0.918565 0.150004 0.880410 F\n0.418563 0.650004 0.880409 F\n0.706446 0.474997 0.619595 F\n0.206445 0.974997 0.619597 F\n0.438295 0.217862 0.617586 F\n0.938293 0.717861 0.617585 F\n0.186705 0.407144 0.882416 F\n0.686704 0.907144 0.882417 F\n0.584776 0.345617 0.149450 F\n0.084776 0.845617 0.149451 F\n0.540221 0.779380 0.350553 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.060846180181761,
"density_atomic": 0.10485699464964386,
"volume": 286.10394662023526,
"volume_molar": 5.743194128461943,
"formula_full": "Li8 Ni6 O4 F12",
"formula_reduced": "Li4Ni3(OF3)2",
"formula_anonymous": "A2B3C4D6",
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"spacegroup": 2
},
{
"id": "jvasp-46889",
"created_at": "2022-09-04T14:38:09.141470Z",
"updated_at": "2022-09-04T14:38:09.141487Z",
"structure_string": "Li4 Ni3 O2 F6\n1.0\n5.099952 -0.004421 -0.004536\n-0.884988 -5.015197 0.004945\n-1.706288 0.270166 -5.596808\nLi Ni O F\n4 3 2 6\ndirect\n0.981899 0.261946 0.872488 Li\n0.018100 0.738053 0.127514 Li\n0.988041 0.239066 0.369444 Li\n0.011958 0.760933 0.630558 Li\n0.500000 -0.000000 0.000000 Ni\n0.501894 0.499189 0.239711 Ni\n0.498105 0.500811 0.760291 Ni\n0.725318 0.361026 0.055964 O\n0.274682 0.638973 0.944038 O\n0.231471 0.130506 0.174910 F\n0.779645 0.867525 0.310648 F\n0.760779 0.399583 0.566247 F\n0.239220 0.600417 0.433755 F\n0.768529 0.869494 0.825092 F\n0.220354 0.132475 0.689354 F\n",
"nsites": 15,
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"elements": [
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"O",
"F"
],
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"density": 4.056476852988529,
"density_atomic": 0.10474417222352998,
"volume": 143.20605797513156,
"volume_molar": 5.749380258739752,
"formula_full": "Li4 Ni3 O2 F6",
"formula_reduced": "Li4Ni3(OF3)2",
"formula_anonymous": "A2B3C4D6",
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"spacegroup": 2
},
{
"id": "jvasp-66188",
"created_at": "2022-09-04T14:36:18.953480Z",
"updated_at": "2022-09-04T14:36:18.953502Z",
"structure_string": "Ba4 Tl1 Ir1\n1.0\n-0.000000 4.800811 4.800811\n4.800811 0.000000 4.800811\n4.800811 4.800811 0.000000\nBa Tl Ir\n4 1 1\ndirect\n0.127749 0.624084 0.624084 Ba\n0.624084 0.624084 0.624084 Ba\n0.624084 0.127749 0.624084 Ba\n0.624084 0.624084 0.127749 Ba\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Tl",
"Ir"
],
"chemical_system": "Ba-Ir-Tl",
"density": 7.097809050399105,
"density_atomic": 0.027112990891745063,
"volume": 221.29613158343167,
"volume_molar": 22.211274233981786,
"formula_full": "Ba4 Tl1 Ir1",
"formula_reduced": "Ba4TlIr",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.6719445966666665,
"spacegroup": 216
},
{
"id": "jvasp-37136",
"created_at": "2022-09-04T14:38:04.829832Z",
"updated_at": "2022-09-04T14:38:04.829856Z",
"structure_string": "Nd2 Pd2\n1.0\n-3.877073 0.000000 0.000000\n-0.000000 -0.000000 -4.627641\n-1.938537 -5.445362 -0.000000\nNd Pd\n2 2\ndirect\n0.136600 0.750000 0.726800 Nd\n0.863400 0.250000 0.273200 Nd\n0.412769 0.750000 0.174462 Pd\n0.587231 0.250000 0.825538 Pd\n",
"nsites": 4,
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"elements": [
"Nd",
"Pd"
],
"chemical_system": "Nd-Pd",
"density": 8.52073775033539,
"density_atomic": 0.04094205115198807,
"volume": 97.69906214886275,
"volume_molar": 14.708937609510988,
"formula_full": "Nd2 Pd2",
"formula_reduced": "NdPd",
"formula_anonymous": "AB",
"energy_above_hull": 0.6720636000000002,
"spacegroup": 63
},
{
"id": "jvasp-119289",
"created_at": "2022-09-04T14:38:50.110357Z",
"updated_at": "2022-09-04T14:38:50.110391Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n9.044779 0.000000 0.000000\n-4.522390 7.833009 0.000000\n-0.000000 -0.000000 4.929299\nNa Mn Cr F\n3 3 3 18\ndirect\n0.367690 -0.000000 -0.000000 Na\n0.000000 0.367690 -0.000000 Na\n0.632310 0.632310 -0.000000 Na\n0.699712 -0.000000 0.500000 Mn\n0.300288 0.300288 0.500000 Mn\n0.000000 0.699712 0.500000 Mn\n0.666667 0.333333 0.502496 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.497504 Cr\n0.901110 0.103292 0.774813 F\n0.538940 0.408862 0.717364 F\n0.103292 0.901110 0.225187 F\n0.098890 0.202182 0.225187 F\n0.797818 0.896708 0.225187 F\n0.202182 0.098890 0.774813 F\n0.896708 0.797818 0.774813 F\n0.130078 0.591139 0.282636 F\n0.226008 0.458954 0.710951 F\n0.408862 0.538940 0.282636 F\n0.232947 0.773993 0.710951 F\n0.591139 0.130078 0.717364 F\n0.541046 0.767053 0.710951 F\n0.458954 0.226008 0.289049 F\n0.767053 0.541046 0.289049 F\n0.773993 0.232947 0.289049 F\n0.461060 0.869923 0.282636 F\n0.869923 0.461060 0.717364 F\n",
"nsites": 27,
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"elements": [
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"F"
],
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"density": 3.4793324434202093,
"density_atomic": 0.0773129093730082,
"volume": 349.2301637458019,
"volume_molar": 7.789308161907658,
"formula_full": "Na3 Mn3 Cr3 F18",
"formula_reduced": "NaMnCrF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 150
},
{
"id": "jvasp-123657",
"created_at": "2022-09-04T14:38:54.358228Z",
"updated_at": "2022-09-04T14:38:54.358245Z",
"structure_string": "Cu1 Se2\n1.0\n2.186502 -3.371971 -0.301796\n1.826962 3.164390 -0.000000\n-0.357710 0.206524 4.794117\nCu Se\n1 2\ndirect\n-0.000000 0.333268 0.166667 Cu\n0.777418 0.722074 0.442650 Se\n0.222582 -0.055344 0.890683 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.9077985727492015,
"density_atomic": 0.04819375606068334,
"volume": 62.248727744368786,
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"formula_full": "Cu1 Se2",
"formula_reduced": "CuSe2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-99043",
"created_at": "2022-09-04T14:36:33.125812Z",
"updated_at": "2022-09-04T14:36:33.125832Z",
"structure_string": "Na2 Sn2 P2\n1.0\n3.938754 0.000000 0.000000\n-1.969377 3.411061 0.000000\n0.000000 0.000000 11.548510\nNa Sn P\n2 2 2\ndirect\n0.333332 0.666667 0.277419 Na\n0.666666 0.333333 0.777419 Na\n0.000000 0.000000 -0.001331 Sn\n0.000000 0.000000 0.498669 Sn\n0.333332 0.666667 0.614713 P\n0.666666 0.333333 0.114713 P\n",
"nsites": 6,
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],
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"formula_full": "Na2 Sn2 P2",
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"formula_anonymous": "ABC",
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"spacegroup": 186
},
{
"id": "jvasp-33220",
"created_at": "2022-09-04T14:38:13.642067Z",
"updated_at": "2022-09-04T14:38:13.642093Z",
"structure_string": "Ga4 Se6\n1.0\n4.370479 -0.000000 -2.498488\n-2.846257 9.421937 -4.978813\n1.524930 -1.910171 7.739256\nGa Se\n4 6\ndirect\n0.375630 0.597105 0.751277 Ga\n0.375646 0.097105 0.751277 Ga\n0.004667 0.471926 0.000864 Ga\n-0.003803 0.971926 0.000864 Ga\n0.902362 0.887407 0.186942 Se\n0.198501 0.830748 0.718532 Se\n0.284579 0.387407 0.186942 Se\n0.520029 0.330748 0.718532 Se\n0.902181 0.242617 0.186988 Se\n0.284807 0.742617 0.186988 Se\n",
"nsites": 10,
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],
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"volume": 299.4389614003043,
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"formula_full": "Ga4 Se6",
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"spacegroup": 46
},
{
"id": "jvasp-7669",
"created_at": "2022-09-04T14:37:07.541012Z",
"updated_at": "2022-09-04T14:37:07.541026Z",
"structure_string": "Li2 Al2\n1.0\n3.900753 0.000000 -2.249481\n-1.297227 3.678733 -2.249481\n-0.002051 -0.002898 4.503272\nLi Al\n2 2\ndirect\n0.374999 0.624999 0.749999 Li\n0.624999 0.374999 0.249999 Li\n0.874999 0.124999 0.749999 Al\n0.124999 0.874999 0.249999 Al\n",
"nsites": 4,
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],
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"formula_full": "Li2 Al2",
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"spacegroup": 227
}
]
}