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{
"id": "jvasp-117420",
"created_at": "2022-09-04T14:38:27.373078Z",
"updated_at": "2022-09-04T14:38:27.373103Z",
"structure_string": "Fe6 O10 F2\n1.0\n4.341684 -0.000000 0.000000\n0.000000 5.159528 0.345929\n-0.000000 -0.097958 7.178895\nFe O F\n6 10 2\ndirect\n0.474688 0.569119 0.162388 Fe\n0.512255 0.907902 0.835854 Fe\n0.515439 0.246815 0.488846 Fe\n0.012255 0.092098 0.164145 Fe\n0.015439 0.753185 0.511154 Fe\n0.974687 0.430881 0.837611 Fe\n0.804652 0.120814 0.932348 O\n0.809413 0.451855 0.601535 O\n0.684712 0.619139 0.938133 O\n0.698371 0.948281 0.600002 O\n0.693854 0.282632 0.262175 O\n0.193854 0.717368 0.737824 O\n0.304652 0.879186 0.067652 O\n0.184712 0.380861 0.061867 O\n0.198372 0.051719 0.399997 O\n0.309413 0.548145 0.398465 O\n0.306613 0.220803 0.733036 F\n0.806613 0.779197 0.266963 F\n",
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{
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"updated_at": "2022-09-04T14:38:27.402922Z",
"structure_string": "Cr2 Fe2 Ge4\n1.0\n4.688173 -0.000000 0.000000\n0.000000 4.731466 0.000368\n-0.000000 -0.006772 4.727188\nCr Fe Ge\n2 2 4\ndirect\n0.635058 0.627119 0.892441 Cr\n0.135058 0.372882 0.107560 Cr\n0.365710 0.862293 0.381611 Fe\n0.865710 0.137708 0.618390 Fe\n0.342018 0.337866 0.587087 Ge\n0.842018 0.662135 0.412914 Ge\n0.657213 0.152262 0.096517 Ge\n0.157213 0.847739 0.903484 Ge\n",
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],
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"density_atomic": 0.07629353026493574,
"volume": 104.85817044013199,
"volume_molar": 7.893383277831826,
"formula_full": "Cr2 Fe2 Ge4",
"formula_reduced": "CrFeGe2",
"formula_anonymous": "ABC2",
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"spacegroup": 4
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{
"id": "jvasp-110228",
"created_at": "2022-09-04T14:38:28.371306Z",
"updated_at": "2022-09-04T14:38:28.371323Z",
"structure_string": "K2 S2 O4 F2\n1.0\n5.600061 0.000000 0.000000\n-0.000000 4.444387 1.320911\n-0.000000 0.029396 6.764850\nK S O F\n2 2 4 2\ndirect\n0.245453 0.347867 0.294461 K\n0.745453 0.652134 0.705539 K\n0.725628 0.955259 0.157173 S\n0.225628 0.044743 0.842827 S\n0.034419 0.165173 0.691171 O\n0.534419 0.834829 0.308829 O\n0.756624 0.283387 0.119419 O\n0.256624 0.716614 0.880581 O\n0.987876 0.823899 0.327868 F\n0.487876 0.176103 0.672132 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"S",
"O",
"F"
],
"chemical_system": "F-K-O-S",
"density": 2.4127279706105327,
"density_atomic": 0.059470070436100475,
"volume": 168.15181025798213,
"volume_molar": 10.126338704223805,
"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
"formula_anonymous": "ABCD2",
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"spacegroup": 4
},
{
"id": "jvasp-109382",
"created_at": "2022-09-04T14:38:28.350749Z",
"updated_at": "2022-09-04T14:38:28.350776Z",
"structure_string": "Mn2 Co2 Si4\n1.0\n4.443315 0.000000 0.000000\n0.000000 4.501048 0.044523\n0.000000 -0.003051 4.506128\nMn Co Si\n2 2 4\ndirect\n0.636220 0.891366 0.871073 Mn\n0.136220 0.108634 0.128927 Mn\n0.365127 0.389335 0.635261 Co\n0.865126 0.610665 0.364739 Co\n0.658469 0.086926 0.350182 Si\n0.158470 0.913075 0.649818 Si\n0.340182 0.587149 0.157238 Si\n0.840181 0.412852 0.842762 Si\n",
"nsites": 8,
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"elements": [
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"density": 6.266264617116093,
"density_atomic": 0.08876930244325525,
"volume": 90.12124439204541,
"volume_molar": 6.784035239940727,
"formula_full": "Mn2 Co2 Si4",
"formula_reduced": "MnCoSi2",
"formula_anonymous": "ABC2",
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"spacegroup": 4
},
{
"id": "jvasp-57860",
"created_at": "2022-09-04T14:38:28.467570Z",
"updated_at": "2022-09-04T14:38:28.467594Z",
"structure_string": "Al2 P2 O8\n1.0\n0.000000 4.938855 0.028914\n8.232127 0.000000 0.000000\n0.000000 -2.418293 -4.490199\nAl P O\n2 2 8\ndirect\n0.556162 0.067933 0.329511 Al\n0.443838 0.567933 0.670490 Al\n0.770534 0.441444 0.322646 P\n0.229467 0.941444 0.677355 P\n0.589465 0.558225 0.417400 O\n0.410535 0.058225 0.582601 O\n0.115195 0.444734 0.551468 O\n0.884805 0.944735 0.448534 O\n0.649235 0.268642 0.301992 O\n0.350765 0.768643 0.698009 O\n0.270398 0.995724 -0.017363 O\n0.729602 0.495723 0.017364 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.225557394360533,
"density_atomic": 0.06593998094505162,
"volume": 181.98367406262537,
"volume_molar": 9.132760843559092,
"formula_full": "Al2 P2 O8",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 4
},
{
"id": "jvasp-12053",
"created_at": "2022-09-04T14:38:28.618026Z",
"updated_at": "2022-09-04T14:38:28.618047Z",
"structure_string": "Mn2 Co2 O8\n1.0\n1.428310 2.463990 0.000000\n-2.848443 4.923211 0.000000\n0.000000 0.000000 8.857774\nMn Co O\n2 2 8\ndirect\n0.998617 0.500803 0.999887 Mn\n0.501383 0.249196 0.499887 Mn\n0.501013 0.749303 0.500104 Co\n0.998988 0.000697 0.000104 Co\n0.662410 0.837016 0.105317 O\n0.330225 0.669484 0.892612 O\n0.164177 0.585700 0.394567 O\n0.837591 0.912983 0.605317 O\n0.169776 0.080515 0.392612 O\n0.666647 0.332308 0.107513 O\n0.335823 0.164299 0.894567 O\n0.833354 0.417692 0.607512 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density": 4.746412500143899,
"density_atomic": 0.0964201403374575,
"volume": 124.4553260138558,
"volume_molar": 6.245729096559411,
"formula_full": "Mn2 Co2 O8",
"formula_reduced": "MnCoO4",
"formula_anonymous": "ABC4",
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"spacegroup": 4
},
{
"id": "jvasp-42228",
"created_at": "2022-09-04T14:38:29.310684Z",
"updated_at": "2022-09-04T14:38:29.310709Z",
"structure_string": "Li2 Cu4 P2 O8\n1.0\n0.000000 5.396386 0.144967\n5.076514 0.000000 0.000000\n0.000000 -0.297253 -6.304874\nLi Cu P O\n2 4 2 8\ndirect\n0.328952 0.011720 0.494200 Li\n0.671049 0.511719 0.505799 Li\n0.221407 0.488978 0.764099 Cu\n0.778595 0.988978 0.235900 Cu\n0.619111 0.438483 0.993745 Cu\n0.380890 0.938483 0.006254 Cu\n0.844512 0.009087 0.731962 P\n0.155490 0.509087 0.268037 P\n0.118702 0.923769 0.721591 O\n0.822540 0.314148 0.746928 O\n0.684075 0.906572 0.532069 O\n0.315927 0.406572 0.467930 O\n0.177462 0.814148 0.253071 O\n0.881299 0.423769 0.278408 O\n0.263070 0.378538 0.070307 O\n0.736932 0.878538 0.929692 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.408879580590029,
"density_atomic": 0.09275244612983692,
"volume": 172.5021890808448,
"volume_molar": 6.492702900331141,
"formula_full": "Li2 Cu4 P2 O8",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 4
},
{
"id": "jvasp-9170",
"created_at": "2022-09-04T14:38:31.733562Z",
"updated_at": "2022-09-04T14:38:31.733592Z",
"structure_string": "P8 S10\n1.0\n0.000000 6.352534 -0.134281\n10.906021 0.000000 0.000000\n0.000000 -2.543955 -6.161922\nP S\n8 10\ndirect\n0.679690 0.000128 0.403205 P\n0.320308 0.500128 0.596794 P\n0.449946 0.867151 0.497899 P\n0.550052 0.367151 0.502101 P\n0.754275 0.741127 0.580240 P\n0.245724 0.241127 0.419759 P\n0.478191 0.759200 0.046955 P\n0.521808 0.259200 0.953045 P\n0.035987 0.397183 0.367022 S\n0.964011 0.897183 0.632978 S\n0.273798 0.151980 0.710855 S\n0.726200 0.651980 0.289145 S\n0.634460 0.936218 0.085392 S\n0.240949 0.789715 0.208159 S\n0.365538 0.436218 0.914608 S\n0.850252 0.618299 0.809711 S\n0.759049 0.289715 0.791840 S\n0.149747 0.118299 0.190288 S\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.1919501241429837,
"density_atomic": 0.04179933490105249,
"volume": 430.6288615024534,
"volume_molar": 14.407264551590663,
"formula_full": "P8 S10",
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},
{
"id": "jvasp-48213",
"created_at": "2022-09-04T14:38:30.165409Z",
"updated_at": "2022-09-04T14:38:30.165424Z",
"structure_string": "Li2 P4 W2 O14\n1.0\n0.000000 4.901239 0.011697\n8.474949 0.000000 0.000000\n0.000000 -2.346289 -6.683319\nLi P W O\n2 4 2 14\ndirect\n0.816925 0.390689 0.333486 Li\n0.183075 0.890689 0.666513 Li\n0.197685 0.960597 0.076496 P\n0.408162 0.568854 0.534042 P\n0.591838 0.068854 0.465957 P\n0.802315 0.460597 0.923503 P\n0.786510 0.745573 0.272996 W\n0.213490 0.245573 0.727003 W\n0.129205 0.043112 0.874093 O\n0.071428 0.429592 0.868605 O\n0.791790 0.213122 0.505697 O\n0.759318 0.913222 0.486807 O\n0.392992 0.064339 0.592705 O\n0.607007 0.564340 0.407295 O\n0.870795 0.543112 0.125906 O\n0.208210 0.713122 0.494303 O\n0.928572 0.929592 0.131395 O\n0.605135 0.589058 0.764799 O\n0.394865 0.089058 0.235200 O\n0.374690 0.810997 0.081962 O\n0.240682 0.413221 0.513193 O\n0.625310 0.310997 0.918038 O\n",
"nsites": 22,
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"elements": [
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"W",
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],
"chemical_system": "Li-O-P-W",
"density": 4.366894253973889,
"density_atomic": 0.07931430720702191,
"volume": 277.37744644956416,
"volume_molar": 7.592754664402899,
"formula_full": "Li2 P4 W2 O14",
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"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-44535",
"created_at": "2022-09-04T14:38:30.412160Z",
"updated_at": "2022-09-04T14:38:30.412191Z",
"structure_string": "Li6 Yb2 P2 C2 O14\n1.0\n0.000000 4.902428 -0.189595\n6.550561 0.000000 0.000000\n0.000000 0.295058 -8.655568\nYb Li P C O\n2 6 2 2 14\ndirect\n0.067211 0.221442 0.707168 Yb\n0.932789 0.721442 0.292832 Yb\n-0.000018 0.524204 0.984943 Li\n0.472043 0.853787 0.845673 Li\n0.583807 0.501813 0.550812 Li\n0.416194 0.001813 0.449188 Li\n0.527958 0.353787 0.154326 Li\n0.000018 0.024204 0.015057 Li\n-0.025377 0.263057 0.308423 P\n0.025377 0.763057 0.691578 P\n0.556657 0.249834 0.855632 C\n0.443344 0.749834 0.144367 C\n0.142293 0.401967 0.189907 O\n0.885441 0.061982 0.233588 O\n0.415697 0.792073 0.291706 O\n0.713330 0.389397 0.356208 O\n0.143161 0.217180 0.448063 O\n0.856839 0.717180 0.551936 O\n0.755233 0.283255 0.942987 O\n0.584303 0.292074 0.708293 O\n0.114559 0.561982 0.766411 O\n0.857707 0.901967 0.810093 O\n0.334015 0.165403 0.912798 O\n0.665985 0.665403 0.087202 O\n0.286670 0.889397 0.643792 O\n0.244767 0.783255 0.057013 O\n",
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"elements": [
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],
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"density": 4.173467786283205,
"density_atomic": 0.09366147257707712,
"volume": 277.59546465174077,
"volume_molar": 6.429688317193797,
"formula_full": "Li6 Yb2 P2 C2 O14",
"formula_reduced": "Li3YbPCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 4
},
{
"id": "jvasp-44533",
"created_at": "2022-09-04T14:38:30.266384Z",
"updated_at": "2022-09-04T14:38:30.266404Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 5.011185 0.000118\n6.411563 0.000000 0.000000\n0.000000 -0.309525 -8.312246\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.036285 0.517279 0.002479 Li\n0.417184 0.223996 0.823440 Li\n0.437673 0.388381 0.478832 Li\n0.562327 0.888380 0.521169 Li\n0.582816 0.723996 0.176560 Li\n0.963714 0.017280 -0.002479 Li\n0.050860 0.747757 0.723897 Mg\n0.949140 0.247757 0.276103 Mg\n0.043356 0.747931 0.334119 P\n0.956644 0.247932 0.665882 P\n0.533451 0.739436 0.868873 C\n0.466549 0.239437 0.131127 C\n0.924560 0.559691 0.236410 O\n0.952253 0.939713 0.232958 O\n0.537529 0.247121 0.281921 O\n0.349897 0.726952 0.358358 O\n0.912745 0.762873 0.499574 O\n0.087255 0.262873 0.500426 O\n0.354836 0.719819 0.976585 O\n0.462471 0.747120 0.718079 O\n0.047747 0.439713 0.767042 O\n0.075440 0.059691 0.763590 O\n0.783819 0.753649 0.913590 O\n0.216181 0.253649 0.086410 O\n0.650103 0.226952 0.641642 O\n0.645164 0.219819 0.023415 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.4884089588477316,
"density_atomic": 0.09735337030185293,
"volume": 267.0683091852357,
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"formula_full": "Li6 Mg2 P2 C2 O14",
"formula_reduced": "Li3MgPCO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "jvasp-44534",
"created_at": "2022-09-04T14:38:30.601808Z",
"updated_at": "2022-09-04T14:38:30.601831Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 5.037112 -0.013387\n6.432965 0.000000 0.000000\n0.000000 -0.231955 -8.361552\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.045059 0.524010 0.002276 Li\n0.421103 0.212552 0.812473 Li\n0.445815 0.392117 0.469460 Li\n0.554185 0.892117 0.530540 Li\n0.578898 0.712553 0.187527 Li\n0.954942 0.024010 0.997724 Li\n0.045806 0.748518 0.715852 Zn\n0.954194 0.248517 0.284148 Zn\n0.041153 0.750393 0.335750 P\n0.958848 0.250393 0.664250 P\n0.537767 0.736276 0.877511 C\n0.462233 0.236276 0.122489 C\n0.923696 0.564373 0.237444 O\n0.959179 0.940347 0.232186 O\n0.544148 0.252835 0.270331 O\n0.343259 0.726180 0.367789 O\n0.895935 0.767979 0.497276 O\n0.104065 0.267978 0.502724 O\n0.374109 0.703232 0.990480 O\n0.455853 0.752836 0.729669 O\n0.040821 0.440346 0.767814 O\n0.076304 0.064373 0.762557 O\n0.790059 0.755796 0.912484 O\n0.209942 0.255796 0.087516 O\n0.656741 0.226180 0.632211 O\n0.625891 0.203232 0.009520 O\n",
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],
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"volume": 270.96407090522956,
"volume_molar": 6.27609144574582,
"formula_full": "Li6 Zn2 P2 C2 O14",
"formula_reduced": "Li3ZnPCO7",
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}
]
}