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{
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{
"id": "jvasp-44644",
"created_at": "2022-09-04T14:38:11.304863Z",
"updated_at": "2022-09-04T14:38:11.304891Z",
"structure_string": "Mn4 Fe1 O8\n1.0\n-0.062307 2.978851 -4.898384\n1.584495 -2.523254 -4.898384\n-5.067600 1.480748 -2.517642\nMn Fe O\n4 1 8\ndirect\n0.000000 0.499999 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000000 0.499999 0.000000 Mn\n0.500000 0.499999 0.000001 Fe\n0.469060 0.268263 0.799205 O\n0.977177 0.277922 0.777255 O\n0.500669 0.754432 0.777255 O\n0.975930 0.753940 0.778011 O\n0.024069 0.246058 0.221989 O\n0.499331 0.245566 0.222746 O\n0.022822 0.722076 0.222746 O\n0.530940 0.731735 0.200796 O\n",
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{
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"structure_string": "Mg2 Mn2 O4\n1.0\n3.016987 0.000173 -0.000035\n-0.000299 5.227101 -0.000350\n0.000060 0.000355 5.311806\nMg Mn O\n2 2 4\ndirect\n0.062562 0.999989 0.500001 Mg\n0.562572 0.500008 0.000002 Mg\n0.562561 0.499991 0.500001 Mn\n0.062580 0.000006 -0.000001 Mn\n0.062568 0.669063 0.768370 O\n0.562567 0.169058 0.731630 O\n0.062568 0.330939 0.231629 O\n0.562567 0.830934 0.268370 O\n",
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"volume": 83.7676899640404,
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"formula_full": "Mg2 Mn2 O4",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 58
},
{
"id": "jvasp-57502",
"created_at": "2022-09-04T14:36:48.727265Z",
"updated_at": "2022-09-04T14:36:48.727285Z",
"structure_string": "Zn2 C4 O8\n1.0\n0.000000 5.404614 -0.035000\n5.070325 0.000000 0.000000\n0.000000 -3.098611 -5.329522\nZn C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.457024 0.121357 0.912677 C\n0.542976 0.621357 0.587322 C\n0.457024 0.378644 0.412677 C\n0.542976 0.878644 0.087322 C\n0.644187 0.282523 0.370012 O\n0.355812 0.782524 0.129988 O\n0.795540 0.791570 0.175074 O\n0.355812 0.717478 0.629988 O\n0.795540 0.708431 0.675074 O\n0.204459 0.291570 0.324926 O\n0.644187 0.217477 0.870012 O\n0.204459 0.208431 0.824926 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.4758647181602482,
"density_atomic": 0.09550083832089784,
"volume": 146.5955717892004,
"volume_molar": 6.30585120076607,
"formula_full": "Zn2 C4 O8",
"formula_reduced": "Zn(CO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 14
},
{
"id": "jvasp-107546",
"created_at": "2022-09-04T14:36:58.651683Z",
"updated_at": "2022-09-04T14:36:58.651719Z",
"structure_string": "Mg1 Ti2 Zn1 O6\n1.0\n4.515009 -0.002754 3.157940\n1.643495 4.205263 3.157940\n-0.004035 -0.002754 5.509798\nMg Ti Zn O\n1 2 1 6\ndirect\n0.354882 0.354883 0.354882 Mg\n0.144280 0.144280 0.144280 Ti\n0.853903 0.853904 0.853903 Ti\n0.638307 0.638308 0.638307 Zn\n0.955688 0.223636 0.563588 O\n0.223634 0.563589 0.955689 O\n0.563589 0.955688 0.223634 O\n0.055597 0.771816 0.438305 O\n0.771816 0.438306 0.055596 O\n0.438305 0.055597 0.771816 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"O"
],
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"density": 4.462977105907724,
"density_atomic": 0.0954955094140148,
"volume": 104.71696586952196,
"volume_molar": 6.306203084263769,
"formula_full": "Mg1 Ti2 Zn1 O6",
"formula_reduced": "MgTi2ZnO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 146
},
{
"id": "jvasp-47347",
"created_at": "2022-09-04T14:38:05.356939Z",
"updated_at": "2022-09-04T14:38:05.356960Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.243244 -0.006693 0.046216\n-0.657727 5.214247 0.000004\n-2.272763 -2.330184 6.489969\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.759650 0.418728 0.850724 Li\n0.499381 0.002964 0.501076 Li\n0.240159 0.585483 0.151338 Li\n-0.000409 0.001898 0.000727 V\n0.999363 0.001817 0.500717 Cr\n0.671724 0.372079 0.242699 P\n0.327394 0.631672 0.758727 P\n0.119167 0.648852 0.873912 O\n0.260866 0.783314 0.601836 O\n0.320835 0.327484 0.650282 O\n0.623489 0.748687 0.916075 O\n0.738107 0.220510 0.399650 O\n0.678100 0.676218 0.351054 O\n0.880154 0.354954 0.127692 O\n0.375701 0.254989 0.085254 O\n0.842573 0.080449 0.733893 F\n0.156404 0.923497 0.267626 F\n",
"nsites": 17,
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"elements": [
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"Cr",
"P",
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"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.2805420107212258,
"density_atomic": 0.09549329925304617,
"volume": 178.02296216566955,
"volume_molar": 6.306349039257745,
"formula_full": "Li3 V1 Cr1 P2 O8 F2",
"formula_reduced": "Li3VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
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},
{
"id": "jvasp-37096",
"created_at": "2022-09-04T14:38:02.493514Z",
"updated_at": "2022-09-04T14:38:02.493536Z",
"structure_string": "B2 Mo2\n1.0\n0.000000 0.000000 3.088112\n3.171182 0.000000 -0.000000\n-1.585591 4.277341 -0.000000\nB Mo\n2 2\ndirect\n0.250000 0.441363 0.882726 B\n0.750000 0.558637 0.117274 B\n0.250000 0.145036 0.290071 Mo\n0.750000 0.854964 0.709929 Mo\n",
"nsites": 4,
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"elements": [
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"Mo"
],
"chemical_system": "B-Mo",
"density": 8.463752591773726,
"density_atomic": 0.09549308106357843,
"volume": 41.88785151184761,
"volume_molar": 6.306363448458128,
"formula_full": "B2 Mo2",
"formula_reduced": "BMo",
"formula_anonymous": "AB",
"energy_above_hull": 3.2611092416666665,
"spacegroup": 63
},
{
"id": "jvasp-9967",
"created_at": "2022-09-04T14:37:19.736782Z",
"updated_at": "2022-09-04T14:37:19.736802Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n3.012771 0.000000 0.000000\n-1.506386 4.896517 0.000000\n0.000000 -0.000000 9.938201\nCa Cr O\n2 4 8\ndirect\n0.388465 0.776934 0.750000 Ca\n0.611534 0.223067 0.250000 Ca\n0.864247 0.728498 0.069751 Cr\n0.135751 0.271502 0.930249 Cr\n0.864247 0.728498 0.430249 Cr\n0.135751 0.271502 0.569751 Cr\n0.236889 0.473781 0.393327 O\n0.763109 0.526219 0.606673 O\n0.763109 0.526219 0.893327 O\n0.236889 0.473781 0.106673 O\n0.941868 0.883740 0.250000 O\n0.058131 0.116261 0.750000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.713275254880536,
"density_atomic": 0.09549197388892974,
"volume": 146.6091801210845,
"volume_molar": 6.3064365671240346,
"formula_full": "Ca2 Cr4 O8",
"formula_reduced": "CaCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.710732745714286,
"spacegroup": 63
},
{
"id": "jvasp-18398",
"created_at": "2022-09-04T14:38:12.274572Z",
"updated_at": "2022-09-04T14:38:12.274603Z",
"structure_string": "Lu1 H2\n1.0\n3.067331 -0.000000 1.770925\n1.022444 2.891907 1.770925\n-0.000000 -0.000000 3.541848\nLu H\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 H\n0.749999 0.750001 0.749999 H\n",
"nsites": 3,
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"elements": [
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],
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"density": 9.354174553822732,
"density_atomic": 0.09548746614847357,
"volume": 31.417735971078095,
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"formula_full": "Lu1 H2",
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"spacegroup": 225
},
{
"id": "jvasp-52144",
"created_at": "2022-09-04T14:37:19.931917Z",
"updated_at": "2022-09-04T14:37:19.931946Z",
"structure_string": "Fe4 Cu2 O8\n1.0\n6.000428 0.148560 -0.179773\n3.128871 5.122242 -0.179773\n2.896316 1.672189 4.729663\nFe Cu O\n4 2 8\ndirect\n0.010119 0.010119 0.989881 Fe\n0.239882 0.239881 0.260119 Fe\n0.125000 0.625000 0.625000 Fe\n0.625001 0.125000 0.625000 Fe\n0.625000 0.624999 0.125001 Cu\n0.625001 0.625000 0.625000 Cu\n0.358724 0.358724 0.405171 O\n0.376874 0.848078 0.387524 O\n0.358724 0.358724 0.877382 O\n0.848079 0.376873 0.387524 O\n0.401923 0.873126 0.862476 O\n0.873127 0.401922 0.862476 O\n0.891277 0.891276 0.372618 O\n0.891277 0.891276 0.844829 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.418724822021533,
"density_atomic": 0.09548251809293366,
"volume": 146.62369907728788,
"volume_molar": 6.307061104252212,
"formula_full": "Fe4 Cu2 O8",
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},
{
"id": "jvasp-120598",
"created_at": "2022-09-04T14:38:52.959753Z",
"updated_at": "2022-09-04T14:38:52.959778Z",
"structure_string": "Li4 Mn1 Fe3 P4 O16\n1.0\n6.020321 -0.000000 0.000000\n0.000000 4.711420 0.009286\n-0.000000 -0.002033 10.338697\nLi Mn Fe P O\n4 1 3 4 16\ndirect\n0.249682 0.002174 0.002387 Li\n0.750317 0.002174 0.002387 Li\n0.249031 0.498288 0.498309 Li\n0.750969 0.498288 0.498309 Li\n0.500000 0.977703 0.718533 Mn\n-0.000000 0.473121 0.782223 Fe\n-0.000000 0.024887 0.280655 Fe\n0.500000 0.527662 0.219206 Fe\n-0.000000 0.581664 0.094076 P\n0.500000 0.081563 0.403985 P\n-0.000000 0.912855 0.592431 P\n0.500000 0.423313 0.909566 P\n0.205038 0.716061 0.165653 O\n0.794962 0.716061 0.165653 O\n0.705378 0.215518 0.332580 O\n0.294622 0.215518 0.332580 O\n0.500000 0.756090 0.404210 O\n-0.000000 0.789156 0.452822 O\n0.500000 0.211229 0.542115 O\n0.500000 0.748424 0.908816 O\n0.204199 0.775025 0.662811 O\n0.795801 0.775025 0.662811 O\n0.705004 0.290592 0.837460 O\n0.294996 0.290592 0.837460 O\n-0.000000 0.256090 0.094812 O\n-0.000000 0.711002 0.955565 O\n-0.000000 0.238430 0.595149 O\n0.500000 0.291504 0.047450 O\n",
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"volume": 293.2496113410577,
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"formula_full": "Li4 Mn1 Fe3 P4 O16",
"formula_reduced": "Li4MnFe3(PO4)4",
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},
{
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"created_at": "2022-09-04T14:37:27.011877Z",
"updated_at": "2022-09-04T14:37:27.011907Z",
"structure_string": "Li4 V2 Si1 Ge1 O10\n1.0\n6.470329 0.000000 0.000000\n0.000000 6.470329 -0.000000\n0.000000 -0.000000 4.503731\nLi V Si Ge O\n4 2 1 1 10\ndirect\n0.755521 0.755521 0.000000 Li\n0.755521 0.244479 0.000000 Li\n0.244479 0.755521 0.000000 Li\n0.244479 0.244479 0.000000 Li\n0.000000 0.500000 0.592392 V\n0.500000 0.000000 0.407608 V\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Ge\n0.500000 0.283662 0.258640 O\n0.500000 0.716338 0.258640 O\n0.283662 0.500000 0.741360 O\n0.204971 0.000000 0.281582 O\n0.795029 0.000000 0.281582 O\n0.000000 0.204971 0.718418 O\n0.000000 0.500000 0.223904 O\n0.500000 0.000000 0.776096 O\n0.000000 0.795029 0.718418 O\n0.716338 0.500000 0.741360 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.4379255477493817,
"density_atomic": 0.09546569400956006,
"volume": 188.54940705922544,
"volume_molar": 6.308172608473296,
"formula_full": "Li4 V2 Si1 Ge1 O10",
"formula_reduced": "Li4V2SiGeO10",
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},
{
"id": "jvasp-116795",
"created_at": "2022-09-04T14:38:44.830250Z",
"updated_at": "2022-09-04T14:38:44.830266Z",
"structure_string": "Mn2 V2 H8 O4 F10\n1.0\n5.839789 0.002587 -2.857501\n-1.918849 6.272081 3.469942\n0.008851 -0.016844 7.424268\nMn V H O F\n2 2 8 4 10\ndirect\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.477844 0.195446 0.989415 H\n0.792631 0.304040 0.510615 H\n0.522022 0.010609 0.804036 H\n0.207011 0.489413 0.695440 H\n0.522157 0.804555 0.010585 H\n0.207369 0.695961 0.489385 H\n0.477978 0.989392 0.195964 H\n0.792989 0.510588 0.304559 H\n0.267014 0.570332 0.570178 O\n0.626503 0.929809 0.929658 O\n0.373498 0.070192 0.070342 O\n0.732986 0.429669 0.429821 O\n0.079159 0.337633 0.910495 F\n0.930447 0.250030 0.249970 F\n0.069553 0.749971 0.750030 F\n0.079389 0.911131 0.337427 F\n0.331029 0.589499 0.162373 F\n0.920841 0.662368 0.089505 F\n0.669169 0.837426 0.411127 F\n0.920610 0.088870 0.662573 F\n0.668971 0.410502 0.837626 F\n0.330831 0.162575 0.588873 F\n",
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"elements": [
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],
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"volume": 272.3778691165061,
"volume_molar": 6.308837952801755,
"formula_full": "Mn2 V2 H8 O4 F10",
"formula_reduced": "MnVH4O2F5",
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}
]
}