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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=490",
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"results": [
{
"id": "jvasp-38524",
"created_at": "2022-09-04T14:38:01.176673Z",
"updated_at": "2022-09-04T14:38:01.176691Z",
"structure_string": "K1 Ti5 Se8\n1.0\n0.000000 3.602356 0.000000\n-2.257801 0.000000 8.857371\n9.429486 -1.801178 -0.025269\nK Ti Se\n1 5 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Ti\n0.653479 0.994899 0.306961 Ti\n0.708349 0.348983 0.416700 Ti\n0.291651 0.651017 0.583300 Ti\n0.346520 0.005101 0.693040 Ti\n0.573504 0.176058 0.147011 Se\n0.085915 0.816152 0.171829 Se\n0.160778 0.500098 0.321556 Se\n0.241682 0.162123 0.483364 Se\n0.758317 0.837878 0.516636 Se\n0.839221 0.499901 0.678445 Se\n0.914085 0.183849 0.828172 Se\n0.426495 0.823942 0.852989 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ti",
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],
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"density": 5.026455461123063,
"density_atomic": 0.046563467701988596,
"volume": 300.6648922627835,
"volume_molar": 12.933187877119407,
"formula_full": "K1 Ti5 Se8",
"formula_reduced": "KTi5Se8",
"formula_anonymous": "AB5C8",
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"spacegroup": 12
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{
"id": "jvasp-36837",
"created_at": "2022-09-04T14:38:01.448399Z",
"updated_at": "2022-09-04T14:38:01.448429Z",
"structure_string": "Sr2 Au2 O4\n1.0\n-1.941260 3.075204 0.000679\n-4.894768 -3.083929 -1.938394\n-0.001538 0.003204 6.101372\nSr Au O\n2 2 4\ndirect\n0.000000 0.500000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Au\n0.499999 0.500001 0.500000 Au\n0.499999 0.293144 0.706857 O\n0.499999 0.706858 0.293144 O\n0.223554 0.248486 0.248486 O\n0.776444 0.751516 0.751515 O\n",
"nsites": 8,
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"elements": [
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"Au",
"O"
],
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"density": 8.190769707965016,
"density_atomic": 0.062322486079456715,
"volume": 128.3645840090617,
"volume_molar": 9.662869918767685,
"formula_full": "Sr2 Au2 O4",
"formula_reduced": "SrAuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7370052199999999,
"spacegroup": 12
},
{
"id": "jvasp-109341",
"created_at": "2022-09-04T14:38:01.526882Z",
"updated_at": "2022-09-04T14:38:01.526899Z",
"structure_string": "Y2 C2 Cl2\n1.0\n3.895475 0.016449 0.331775\n2.096853 3.283017 0.331775\n-0.002456 -0.001352 9.335094\nY C Cl\n2 2 2\ndirect\n0.855467 0.855471 0.159845 Y\n0.144529 0.144531 0.840156 Y\n0.573202 0.573204 0.041812 C\n0.426794 0.426798 0.958189 C\n0.823310 0.823315 0.657305 Cl\n0.176686 0.176687 0.342696 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"C",
"Cl"
],
"chemical_system": "C-Cl-Y",
"density": 3.8036842304412812,
"density_atomic": 0.050391722749453104,
"volume": 119.06717358785114,
"volume_molar": 11.95065465402323,
"formula_full": "Y2 C2 Cl2",
"formula_reduced": "YCCl",
"formula_anonymous": "ABC",
"energy_above_hull": 2.2069531725,
"spacegroup": 12
},
{
"id": "jvasp-30228",
"created_at": "2022-09-04T14:38:03.043070Z",
"updated_at": "2022-09-04T14:38:03.043090Z",
"structure_string": "Mn2 Co1 O6\n1.0\n5.640422 -2.671864 0.003353\n0.000682 -1.455699 2.380299\n-3.207723 -3.771336 -2.309181\nMn Co O\n2 1 6\ndirect\n-0.016842 0.007679 -0.028891 Mn\n0.684314 0.657125 0.693449 Mn\n0.333736 0.332404 0.332280 Co\n0.018879 0.490066 0.214461 O\n0.363737 0.817639 0.565557 O\n0.668935 0.165097 0.922808 O\n0.303741 0.847169 0.099011 O\n0.648593 0.174742 0.450104 O\n-0.001459 0.499705 0.741753 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.887170763724499,
"density_atomic": 0.10002846895348487,
"volume": 89.9743852341194,
"volume_molar": 6.0204268074925835,
"formula_full": "Mn2 Co1 O6",
"formula_reduced": "Mn2CoO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.3013784869731806,
"spacegroup": 12
},
{
"id": "jvasp-32387",
"created_at": "2022-09-04T14:38:01.381744Z",
"updated_at": "2022-09-04T14:38:01.381773Z",
"structure_string": "Co1 H12 Br2 O6\n1.0\n6.476001 -0.013973 -0.677738\n-3.022173 4.958711 -2.945467\n0.099597 -0.153751 6.717040\nCo H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.727033 0.439958 0.166990 H\n0.272968 0.560042 0.833010 H\n0.689994 0.016529 0.234905 H\n0.781624 0.455091 0.765095 H\n0.310007 0.983471 0.765094 H\n0.218377 0.544910 0.234905 H\n0.802803 0.859190 0.278981 H\n0.580209 0.523821 0.721018 H\n0.187849 0.356916 0.544764 H\n0.197198 0.140810 0.721018 H\n0.419792 0.476179 0.278982 H\n0.812152 0.643084 0.455236 H\n0.713949 0.105666 0.819614 Br\n0.286052 0.894334 0.180386 Br\n0.712192 0.586646 0.298836 O\n0.287809 0.413355 0.701164 O\n0.839092 0.009173 0.253515 O\n0.755658 0.585577 0.746485 O\n0.160909 -0.009172 0.746485 O\n0.244343 0.414423 0.253515 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"H",
"Br",
"O"
],
"chemical_system": "Br-Co-H-O",
"density": 2.553860027622904,
"density_atomic": 0.09881925006257336,
"volume": 212.50920227286267,
"volume_molar": 6.094096804202337,
"formula_full": "Co1 H12 Br2 O6",
"formula_reduced": "CoH12(BrO3)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 2.8812938147619045,
"spacegroup": 12
},
{
"id": "jvasp-29543",
"created_at": "2022-09-04T14:38:01.590556Z",
"updated_at": "2022-09-04T14:38:01.590583Z",
"structure_string": "Cd2 Sb4 Se6 Br4\n1.0\n4.028155 -0.000000 0.700091\n1.297396 9.728539 4.473659\n0.025315 -0.011317 11.792903\nCd Sb Se Br\n2 4 6 4\ndirect\n0.350683 0.846438 0.452196 Cd\n0.649318 0.153562 0.547803 Cd\n0.046400 0.688081 0.219121 Sb\n0.953601 0.311919 0.780879 Sb\n0.704923 0.683667 0.906487 Sb\n0.295078 0.316333 0.093513 Sb\n0.460656 0.864109 0.214582 Se\n0.900274 0.172034 0.027421 Se\n0.539345 0.135891 0.785417 Se\n0.678201 0.503410 0.140192 Se\n0.099727 0.827966 0.972579 Se\n0.321800 0.496590 0.859808 Se\n0.101987 0.342103 0.453922 Br\n0.898014 0.657897 0.546078 Br\n0.213496 0.923419 0.649590 Br\n0.786505 0.076581 0.350410 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cd",
"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Cd-Sb-Se",
"density": 5.408287678178538,
"density_atomic": 0.034619875054783415,
"volume": 462.16226877425675,
"volume_molar": 17.395038978247044,
"formula_full": "Cd2 Sb4 Se6 Br4",
"formula_reduced": "CdSb2Se3Br2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.7118487825000002,
"spacegroup": 12
},
{
"id": "jvasp-13817",
"created_at": "2022-09-04T14:38:01.490837Z",
"updated_at": "2022-09-04T14:38:01.490858Z",
"structure_string": "Nb2 Cl8\n1.0\n5.994122 -0.000000 3.345485\n2.788278 5.860152 2.046820\n0.009646 -0.070905 7.025308\nNb Cl\n2 8\ndirect\n0.220178 -0.000000 -0.000000 Nb\n0.779822 -0.000000 -0.000000 Nb\n0.691326 0.776120 0.841230 Cl\n0.308675 0.223879 0.158769 Cl\n0.780719 0.257224 0.181337 Cl\n0.219282 0.742775 0.818663 Cl\n0.723848 0.752824 0.310639 Cl\n0.787311 0.247174 0.689360 Cl\n0.276154 0.247174 0.689360 Cl\n0.212690 0.752824 0.310639 Cl\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Nb",
"Cl"
],
"chemical_system": "Cl-Nb",
"density": 3.1585824496715285,
"density_atomic": 0.0405196817576897,
"volume": 246.79364610513585,
"volume_molar": 14.862260755187538,
"formula_full": "Nb2 Cl8",
"formula_reduced": "NbCl4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.992921134,
"spacegroup": 12
},
{
"id": "jvasp-26175",
"created_at": "2022-09-04T14:38:01.623842Z",
"updated_at": "2022-09-04T14:38:01.623860Z",
"structure_string": "Tl2 Cr6 S10\n1.0\n3.501307 -0.000037 -0.000038\n-1.750592 9.683380 0.028923\n-1.750492 -3.261591 10.180538\nTl Cr S\n2 6 10\ndirect\n0.913998 0.654624 0.173398 Tl\n0.086004 0.345376 0.826601 Tl\n0.500000 -0.000000 -0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.224323 0.060204 0.388447 Cr\n0.775678 0.939796 0.611552 Cr\n0.244688 0.263494 0.225878 Cr\n0.755314 0.736506 0.774121 Cr\n0.363062 0.107517 0.618618 S\n0.636939 0.892483 0.381382 S\n0.183175 0.758407 0.607932 S\n0.816827 0.241593 0.392068 S\n0.076348 0.000863 0.151824 S\n0.672297 0.264818 0.079780 S\n0.923653 -0.000863 0.848176 S\n0.429573 0.511292 0.347863 S\n0.327705 0.735182 0.920219 S\n0.570429 0.488708 0.652137 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tl",
"Cr",
"S"
],
"chemical_system": "Cr-S-Tl",
"density": 5.005211822650687,
"density_atomic": 0.052099209263190026,
"volume": 345.4946870511843,
"volume_molar": 11.558986873635451,
"formula_full": "Tl2 Cr6 S10",
"formula_reduced": "TlCr3S5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 2.9673672,
"spacegroup": 12
},
{
"id": "jvasp-38045",
"created_at": "2022-09-04T14:38:01.722241Z",
"updated_at": "2022-09-04T14:38:01.722269Z",
"structure_string": "B2 C3 N6\n1.0\n-0.699949 -2.602386 0.000000\n-7.925132 3.526903 1.879296\n2.143668 -0.576571 -5.678942\nB C N\n2 3 6\ndirect\n0.094113 0.188224 0.011512 B\n0.905889 0.811775 -0.011513 B\n0.342583 0.685165 0.587978 C\n0.657419 0.314834 0.412021 C\n-0.000000 -0.000000 0.500000 C\n0.615733 0.231464 0.147934 N\n0.959281 0.918557 0.263552 N\n0.040721 0.081442 0.736447 N\n0.308668 0.617337 0.360790 N\n0.384269 0.768536 0.852065 N\n0.691333 0.382662 0.639208 N\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"C",
"N"
],
"chemical_system": "B-C-N",
"density": 1.9623615684047018,
"density_atomic": 0.09174242965408305,
"volume": 119.90090126755693,
"volume_molar": 6.564182769855367,
"formula_full": "B2 C3 N6",
"formula_reduced": "B2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 6.377208606060607,
"spacegroup": 12
},
{
"id": "jvasp-30302",
"created_at": "2022-09-04T14:38:01.773908Z",
"updated_at": "2022-09-04T14:38:01.773925Z",
"structure_string": "Mn5 Sb1 O12\n1.0\n5.102459 -0.003573 0.242507\n-2.565320 4.410696 0.242507\n0.427750 0.743020 8.968070\nMn Sb O\n5 1 12\ndirect\n0.166926 0.833076 0.500000 Mn\n0.333336 0.666665 0.000000 Mn\n0.500000 0.500001 0.500000 Mn\n0.666665 0.333337 0.000000 Mn\n0.833075 0.166926 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.798580 0.465421 0.604135 O\n0.534580 0.201421 0.395865 O\n0.868688 0.868688 0.394582 O\n0.687304 0.687304 0.889164 O\n0.312697 0.312697 0.110836 O\n0.201421 0.534581 0.395865 O\n0.465421 0.798580 0.604135 O\n0.613311 0.963004 0.110838 O\n0.386690 0.036997 0.889162 O\n0.963004 0.613311 0.110838 O\n0.131313 0.131313 0.605419 O\n0.036997 0.386690 0.889162 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Mn-O-Sb",
"density": 4.88790619302299,
"density_atomic": 0.09004131950959654,
"volume": 199.90822100382005,
"volume_molar": 6.688196922034404,
"formula_full": "Mn5 Sb1 O12",
"formula_reduced": "Mn5SbO12",
"formula_anonymous": "AB5C12",
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"spacegroup": 12
},
{
"id": "jvasp-29388",
"created_at": "2022-09-04T14:38:01.870376Z",
"updated_at": "2022-09-04T14:38:01.870395Z",
"structure_string": "Mn2 Sb2 S4 Br2\n1.0\n3.639706 -0.000000 -0.000000\n-1.819853 6.261624 -0.161851\n-0.000000 -0.095943 8.856506\nMn Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.707434 0.414867 0.789683 Sb\n0.292567 0.585132 0.210318 Sb\n0.620922 0.241844 0.045274 S\n0.057620 0.115240 0.750324 S\n0.379080 0.758156 0.954727 S\n0.942382 0.884760 0.249676 S\n0.371924 0.743846 0.550691 Br\n0.628078 0.256154 0.449309 Br\n",
"nsites": 10,
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"elements": [
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"Sb",
"S",
"Br"
],
"chemical_system": "Br-Mn-S-Sb",
"density": 5.278704617725789,
"density_atomic": 0.04955710342163087,
"volume": 201.78741914998938,
"volume_molar": 12.151922417183556,
"formula_full": "Mn2 Sb2 S4 Br2",
"formula_reduced": "MnSbS2Br",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.974259489275862,
"spacegroup": 12
},
{
"id": "jvasp-36699",
"created_at": "2022-09-04T14:38:01.883567Z",
"updated_at": "2022-09-04T14:38:01.883602Z",
"structure_string": "Ca2 Mo2 N6\n1.0\n-1.933344 -2.979699 -1.055015\n-5.440247 2.972348 1.574543\n1.929209 2.956030 -5.377334\nCa Mo N\n2 2 6\ndirect\n0.623365 0.330388 0.246730 Ca\n0.376634 0.669612 0.753269 Ca\n0.849322 0.142865 0.698645 Mo\n0.150677 0.857135 0.301354 Mo\n0.321952 0.014314 0.643905 N\n0.156486 0.583389 0.312973 N\n-0.003220 0.891415 -0.006440 N\n0.003220 0.108586 0.006441 N\n0.678047 0.985686 0.356094 N\n0.843512 0.416611 0.687026 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Mo",
"N"
],
"chemical_system": "Ca-Mo-N",
"density": 4.192489399245317,
"density_atomic": 0.07090550086129942,
"volume": 141.03278135727902,
"volume_molar": 8.493192611078381,
"formula_full": "Ca2 Mo2 N6",
"formula_reduced": "CaMoN3",
"formula_anonymous": "ABC3",
"energy_above_hull": 4.318741213999999,
"spacegroup": 12
}
]
}