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{
"id": "jvasp-119031",
"created_at": "2022-09-04T14:38:32.957610Z",
"updated_at": "2022-09-04T14:38:32.957645Z",
"structure_string": "Zn2 Si2 Ag4 S8\n1.0\n6.589301 0.000000 0.000000\n-0.000000 5.050998 4.052081\n-0.000000 0.032740 10.203405\nZn Si Ag S\n2 2 4 8\ndirect\n0.686190 0.598741 0.679744 Zn\n0.313810 0.598741 0.179744 Zn\n0.816372 0.355685 0.425846 Si\n0.183627 0.355685 0.925846 Si\n0.679102 0.087708 0.174371 Ag\n0.320898 0.087708 0.674371 Ag\n0.848634 0.859051 0.919004 Ag\n0.151366 0.859051 0.419004 Ag\n0.872855 0.469327 0.915862 S\n0.127145 0.469327 0.415862 S\n0.682519 0.265631 0.648498 S\n0.317481 0.265631 0.148498 S\n0.800610 0.011480 0.438535 S\n0.199390 0.011480 0.938535 S\n0.660907 0.675720 0.200092 S\n0.339093 0.675720 0.700092 S\n",
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{
"id": "jvasp-113013",
"created_at": "2022-09-04T14:38:45.478415Z",
"updated_at": "2022-09-04T14:38:45.478431Z",
"structure_string": "Mn2 Ag4 Sn2 Se8\n1.0\n7.048286 -0.000000 0.000000\n0.000000 7.450366 0.000000\n-0.000000 0.000000 8.299282\nMn Ag Sn Se\n2 4 2 8\ndirect\n0.497371 0.339964 -0.000000 Mn\n-0.002629 0.660037 0.500000 Mn\n0.520637 0.820768 0.253165 Ag\n0.020637 0.179233 0.246835 Ag\n0.020637 0.179233 0.753165 Ag\n0.520637 0.820768 0.746834 Ag\n0.001864 0.663188 -0.000000 Sn\n0.501864 0.336812 0.500000 Sn\n0.853775 0.343805 -0.000000 Se\n0.353775 0.656196 0.500000 Se\n0.892963 0.839286 0.256935 Se\n0.392962 0.160714 0.243064 Se\n0.392962 0.160714 0.756935 Se\n0.892963 0.839286 0.743064 Se\n0.372292 0.652687 -0.000000 Se\n0.872292 0.347313 0.500000 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
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],
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"density": 5.374088361895049,
"density_atomic": 0.036712869853164486,
"volume": 435.8144722543632,
"volume_molar": 16.403350607255557,
"formula_full": "Mn2 Ag4 Sn2 Se8",
"formula_reduced": "MnAg2SnSe4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 31
},
{
"id": "jvasp-7079",
"created_at": "2022-09-04T14:38:32.235935Z",
"updated_at": "2022-09-04T14:38:32.235954Z",
"structure_string": "Zn2 Cu4 Sn2 Se8\n1.0\n5.756358 -0.000000 0.000000\n0.000000 5.756358 -0.000000\n-0.000000 -0.000000 11.508753\nZn Cu Sn Se\n2 4 2 8\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n-0.000000 0.500000 0.750000 Cu\n0.500000 0.000000 0.250000 Cu\n0.500000 0.000000 0.750000 Sn\n-0.000000 0.500000 0.250000 Sn\n0.768210 0.260068 0.880322 Se\n0.231791 0.739932 0.880322 Se\n0.260068 0.231791 0.119677 Se\n0.739932 0.768210 0.119677 Se\n0.268209 0.760068 0.380323 Se\n0.731791 0.239932 0.380323 Se\n0.760068 0.731791 0.619677 Se\n0.239932 0.268209 0.619677 Se\n",
"nsites": 16,
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"elements": [
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"Sn",
"Se"
],
"chemical_system": "Cu-Se-Sn-Zn",
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"density_atomic": 0.041956197559124414,
"volume": 381.35009678731967,
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"formula_full": "Zn2 Cu4 Sn2 Se8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 82
},
{
"id": "jvasp-111071",
"created_at": "2022-09-04T14:38:36.938451Z",
"updated_at": "2022-09-04T14:38:36.938474Z",
"structure_string": "Dy1 Tl2 In1 S4\n1.0\n6.248915 0.033906 -1.789104\n-3.543753 5.147028 -1.789104\n-0.017704 -0.033906 6.499963\nDy Tl In S\n1 2 1 4\ndirect\n0.500000 0.500001 0.000001 Dy\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.588357 0.938512 0.000001 S\n0.938512 0.588358 0.000001 S\n0.061489 0.061488 0.649845 S\n0.411643 0.411643 0.350155 S\n",
"nsites": 8,
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"elements": [
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"In",
"S"
],
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"density": 6.467453827068502,
"density_atomic": 0.03826185358765003,
"volume": 209.08553166860165,
"volume_molar": 15.739281282346958,
"formula_full": "Dy1 Tl2 In1 S4",
"formula_reduced": "DyTl2InS4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-119694",
"created_at": "2022-09-04T14:38:36.837384Z",
"updated_at": "2022-09-04T14:38:36.837401Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n4.944620 0.073680 -0.182057\n-0.918849 4.729979 -1.227666\n0.213817 -0.206145 5.701328\nLi Mn Co O\n4 2 2 8\ndirect\n0.750001 0.500037 0.124959 Li\n0.750000 0.499982 0.624986 Li\n0.253863 0.493915 0.369050 Li\n0.246124 0.506085 0.880991 Li\n0.499779 -0.000052 0.749661 Mn\n0.000219 0.000052 0.500340 Mn\n-0.000200 0.000098 0.000762 Co\n0.500211 -0.000097 0.249242 Co\n0.870923 0.226932 0.805566 O\n0.629075 0.773078 0.444433 O\n0.873428 0.221182 0.307967 O\n0.626569 0.778813 0.942030 O\n0.373333 0.221708 0.052869 O\n0.126682 0.778288 0.197130 O\n0.371084 0.226158 0.557876 O\n0.128916 0.773829 0.692130 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.80229687426271,
"density_atomic": 0.12065702662105568,
"volume": 132.60727906258435,
"volume_molar": 4.9911231269717735,
"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 2
},
{
"id": "jvasp-112741",
"created_at": "2022-09-04T14:38:42.733368Z",
"updated_at": "2022-09-04T14:38:42.733385Z",
"structure_string": "Li4 Co2 Cu2 O8\n1.0\n3.634937 0.000328 -1.609577\n1.345327 7.234159 -1.869792\n0.068214 -0.037254 5.064207\nLi Co Cu O\n4 2 2 8\ndirect\n0.751557 0.874236 0.377290 Li\n0.751599 0.374229 0.877367 Li\n0.499497 0.750238 0.749266 Li\n0.499600 0.250193 0.249427 Li\n0.000390 0.499838 0.500588 Co\n0.000387 -0.000168 0.000574 Co\n0.249687 0.625162 0.124531 Cu\n0.249695 0.125168 0.624557 Cu\n0.015705 0.242114 0.273575 O\n0.015681 0.742119 0.773532 O\n0.483295 0.008325 0.974968 O\n0.483297 0.508311 0.474959 O\n0.225783 0.887107 0.338644 O\n0.225782 0.387139 0.838675 O\n0.774028 0.612993 0.161034 O\n0.774016 0.113002 0.661020 O\n",
"nsites": 16,
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"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 4.973653500996815,
"density_atomic": 0.1195936179784687,
"volume": 133.78640324168967,
"volume_molar": 5.035503450597347,
"formula_full": "Li4 Co2 Cu2 O8",
"formula_reduced": "Li2CoCuO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-111018",
"created_at": "2022-09-04T14:38:36.662646Z",
"updated_at": "2022-09-04T14:38:36.662676Z",
"structure_string": "Nd1 Tl2 In1 Te4\n1.0\n6.781405 0.052153 -2.050341\n-3.724691 5.667172 -2.050341\n-0.027874 -0.052153 7.084530\nNd Tl In Te\n1 2 1 4\ndirect\n0.499999 0.499999 -0.000000 Nd\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.582102 0.966195 -0.000000 Te\n0.966195 0.582102 -0.000000 Te\n0.033804 0.033804 0.615907 Te\n0.417897 0.417897 0.384093 Te\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "In-Nd-Te-Tl",
"density": 7.1876927597041025,
"density_atomic": 0.0293901343280007,
"volume": 272.20018495724275,
"volume_molar": 20.490347858881883,
"formula_full": "Nd1 Tl2 In1 Te4",
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"formula_anonymous": "ABC2D4",
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},
{
"id": "jvasp-116484",
"created_at": "2022-09-04T14:38:42.938285Z",
"updated_at": "2022-09-04T14:38:42.938310Z",
"structure_string": "Li4 Mn2 Sn2 S8\n1.0\n6.828645 0.000000 0.000000\n-0.000000 5.035991 4.041024\n-0.000000 0.033445 10.240983\nLi Mn Sn S\n4 2 2 8\ndirect\n0.338507 0.165151 0.225840 Li\n0.661492 0.165151 0.725840 Li\n0.833187 0.913454 0.479125 Li\n0.166813 0.913455 0.979125 Li\n0.169762 0.418686 0.475933 Mn\n0.830237 0.418687 0.975932 Mn\n0.669454 0.667216 0.227192 Sn\n0.330545 0.667217 0.727191 Sn\n0.333538 0.539728 0.229344 S\n0.666461 0.539729 0.729343 S\n0.839020 0.293701 0.476576 S\n0.160979 0.293701 0.976575 S\n0.832151 0.789869 0.975747 S\n0.167849 0.789869 0.475748 S\n0.676169 0.047126 0.225341 S\n0.323831 0.047127 0.725340 S\n",
"nsites": 16,
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"elements": [
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"S"
],
"chemical_system": "Li-Mn-S-Sn",
"density": 2.985767563867398,
"density_atomic": 0.045551056056793715,
"volume": 351.25420539209824,
"volume_molar": 13.22063917133229,
"formula_full": "Li4 Mn2 Sn2 S8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 7
},
{
"id": "jvasp-25884",
"created_at": "2022-09-04T14:38:32.443931Z",
"updated_at": "2022-09-04T14:38:32.443966Z",
"structure_string": "Pr2 B4 Cl2 O8\n1.0\n-4.239129 -0.006920 0.002675\n2.024346 6.273332 -0.007224\n-0.135883 -1.121464 -8.007072\nPr B Cl O\n2 4 2 8\ndirect\n0.787324 0.029841 0.777761 Pr\n0.212675 0.970159 0.222237 Pr\n0.168262 0.650101 0.852867 B\n0.564571 0.435464 0.805006 B\n0.435427 0.564536 0.194993 B\n0.831737 0.349899 0.147131 B\n0.144095 0.795602 0.541170 Cl\n0.855904 0.204398 0.458829 Cl\n0.633889 0.766522 0.210649 O\n0.097041 0.537381 0.176319 O\n0.837303 0.152986 0.079086 O\n0.366110 0.233478 0.789350 O\n0.902958 0.462620 0.823679 O\n0.162695 0.847014 0.920913 O\n0.481310 0.626103 0.816914 O\n0.518689 0.373897 0.183085 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.087572924335524,
"density_atomic": 0.07516884047746378,
"volume": 212.85415470519237,
"volume_molar": 8.01148550615928,
"formula_full": "Pr2 B4 Cl2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 2
},
{
"id": "jvasp-120713",
"created_at": "2022-09-04T14:38:48.408618Z",
"updated_at": "2022-09-04T14:38:48.408647Z",
"structure_string": "Li4 Fe2 Co2 O8\n1.0\n4.949851 -0.060728 2.823029\n-1.631490 4.673644 2.823029\n0.046289 0.064347 5.722162\nLi Fe Co O\n4 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.499999 0.000001 Li\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.777819 0.756053 0.983118 O\n0.761180 0.238704 0.483490 O\n0.238704 0.761180 -0.016510 O\n0.756053 0.777818 0.483118 O\n0.243947 0.222181 0.516882 O\n0.761295 0.238819 0.016511 O\n0.238820 0.761295 0.516511 O\n0.222181 0.243946 0.016883 O\n",
"nsites": 16,
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],
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"density_atomic": 0.12308216378947058,
"volume": 129.99446473306773,
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"formula_full": "Li4 Fe2 Co2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-112820",
"created_at": "2022-09-04T14:38:43.979731Z",
"updated_at": "2022-09-04T14:38:43.979757Z",
"structure_string": "Li6 V3 Co3 O12\n1.0\n4.892416 0.035664 1.660262\n-0.406626 5.604402 1.105085\n-0.012381 -0.051433 7.580128\nLi V Co O\n6 3 3 12\ndirect\n0.011063 0.515637 -0.006156 Li\n0.004017 0.334172 0.661269 Li\n0.005508 -0.001124 -0.000043 Li\n0.989466 0.653058 0.340087 Li\n-0.005629 0.163711 0.332890 Li\n0.998757 0.833211 0.671615 Li\n0.508098 0.284543 -0.001379 V\n0.494535 0.882406 0.330470 V\n0.496656 0.097593 0.665283 V\n0.500448 0.429280 0.319282 Co\n0.499818 0.559061 0.676607 Co\n0.498787 0.742412 0.013205 Co\n0.755744 0.535243 0.840330 O\n0.276070 0.973399 0.170800 O\n0.242259 0.450233 0.159363 O\n0.277738 0.115140 0.497273 O\n0.252452 0.634604 0.492733 O\n0.254809 0.276916 0.845103 O\n0.281759 0.808257 0.819048 O\n0.761454 0.719106 0.170013 O\n0.718548 0.192821 0.165609 O\n0.741649 0.358183 0.503807 O\n0.717939 0.883108 0.496029 O\n0.718059 0.059022 0.836756 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.488585233193222,
"density_atomic": 0.11517560052360264,
"volume": 208.37746789157606,
"volume_molar": 5.228660178564382,
"formula_full": "Li6 V3 Co3 O12",
"formula_reduced": "Li2VCoO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.4572573875000003,
"spacegroup": 1
},
{
"id": "jvasp-116499",
"created_at": "2022-09-04T14:38:43.462106Z",
"updated_at": "2022-09-04T14:38:43.462139Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n4.957557 -0.059274 -0.197927\n-1.485632 4.772729 -0.138381\n-0.020976 -0.022601 5.842110\nLi Mn Co O\n4 2 2 8\ndirect\n0.758019 0.501337 0.121020 Li\n0.266799 0.506848 0.359308 Li\n0.733202 0.493153 0.640692 Li\n0.241981 0.498664 0.878980 Li\n0.754157 0.010818 0.366052 Mn\n0.245843 0.989183 0.633948 Mn\n0.746340 0.994876 0.877952 Co\n0.253661 0.005126 0.122048 Co\n0.989930 0.764282 0.891581 O\n0.515782 0.784634 0.117198 O\n0.023085 0.788637 0.364505 O\n0.488465 0.755522 0.638117 O\n0.511535 0.244480 0.361882 O\n0.976916 0.211364 0.635495 O\n0.484219 0.215367 0.882802 O\n0.010070 0.235719 0.108418 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.62556063313809,
"density_atomic": 0.11621655367475274,
"volume": 137.67401883881445,
"volume_molar": 5.181827002763952,
"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.471981517672414,
"spacegroup": 2
}
]
}