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"results": [
{
"id": "jvasp-44395",
"created_at": "2022-09-04T14:38:31.198959Z",
"updated_at": "2022-09-04T14:38:31.198992Z",
"structure_string": "Li2 Sc1 Fe1 Si4 O12\n1.0\n4.829954 4.367711 0.010626\n-4.829954 4.367711 -0.010626\n-1.811237 0.000000 5.015968\nLi Sc Fe Si O\n2 1 1 4 12\ndirect\n0.745601 0.745601 0.750000 Li\n0.246502 0.246502 0.250000 Li\n0.092720 0.092720 0.750000 Sc\n0.905204 0.905205 0.250000 Fe\n0.209682 0.611626 0.758633 Si\n0.394534 0.790587 0.266886 Si\n0.611626 0.209683 0.741368 Si\n0.790586 0.394534 0.233115 Si\n0.887564 0.636219 0.158514 O\n0.664346 0.368021 0.469834 O\n0.374088 0.114095 0.653924 O\n0.627350 0.353074 0.959248 O\n0.368021 0.664346 0.030166 O\n0.200689 0.962133 0.164782 O\n0.353074 0.627351 0.540753 O\n0.114094 0.374089 0.846077 O\n0.791126 0.024839 0.866726 O\n0.024838 0.791126 0.633274 O\n0.636219 0.887564 0.341486 O\n0.962133 0.200689 0.335218 O\n",
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{
"id": "jvasp-40738",
"created_at": "2022-09-04T14:38:31.613641Z",
"updated_at": "2022-09-04T14:38:31.613675Z",
"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n6.633883 -0.261931 -0.048871\n-0.966885 6.568269 0.048871\n-1.466715 1.318020 5.540199\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.276802 0.276802 0.250000 Li\n0.716947 0.716947 0.750000 Li\n0.073753 0.073752 0.750000 Mn\n0.201034 0.613244 0.774872 V\n0.388359 0.804742 0.270024 V\n0.613244 0.201033 0.725129 V\n0.804742 0.388358 0.229976 V\n0.924029 0.924029 0.250000 Ni\n0.781662 0.009725 0.821951 O\n0.605088 0.324350 0.411763 O\n0.639842 0.914660 0.277898 O\n0.684306 0.393482 0.911544 O\n0.324351 0.605088 0.088237 O\n0.081326 0.364042 0.773854 O\n0.393483 0.684305 0.588457 O\n0.210676 0.991940 0.164045 O\n0.914660 0.639842 0.222103 O\n0.009726 0.781662 0.678050 O\n0.364042 0.081325 0.726146 O\n0.991940 0.210676 0.335956 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08361775909116559,
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"volume_molar": 7.201987742142511,
"formula_full": "Li2 Mn1 V4 Ni1 O12",
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"spacegroup": 5
},
{
"id": "jvasp-111652",
"created_at": "2022-09-04T14:38:37.600989Z",
"updated_at": "2022-09-04T14:38:37.601008Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.837271 -0.088768 -0.879872\n-2.354428 4.303460 0.361565\n0.061331 0.173679 9.580088\nLi Mn Co O\n7 2 3 12\ndirect\n0.755954 0.990543 0.267183 Li\n0.583873 0.658678 0.732592 Li\n0.433127 0.348903 0.267566 Li\n0.074723 0.658503 0.267412 Li\n0.915885 0.349095 0.732429 Li\n0.234712 0.990735 0.732824 Li\n0.833578 0.667133 0.500001 Li\n0.000573 0.001172 0.000005 Mn\n0.499953 -0.000105 0.500000 Mn\n0.333585 0.667195 0.000003 Co\n0.166450 0.332896 0.499999 Co\n0.666628 0.333284 -0.000008 Co\n0.630759 0.000534 0.892837 O\n0.036312 0.333347 0.107514 O\n0.870037 0.018605 0.615231 O\n0.703676 0.667387 0.109435 O\n0.369827 0.000649 0.107160 O\n0.225557 0.668597 0.614758 O\n0.520086 0.312674 0.614820 O\n0.443006 0.668507 0.385236 O\n0.296929 0.333235 0.892486 O\n0.148542 0.018520 0.384776 O\n0.792556 0.312588 0.385183 O\n0.963654 0.667324 0.890566 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.42828371789476,
"density_atomic": 0.12138820354710596,
"volume": 197.71278673455737,
"volume_molar": 4.961059299030689,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 5
},
{
"id": "jvasp-57532",
"created_at": "2022-09-04T14:38:32.211530Z",
"updated_at": "2022-09-04T14:38:32.211551Z",
"structure_string": "Na4 Sr1 Si3 O9\n1.0\n6.186034 0.034304 -2.161506\n-3.065092 5.498856 -2.297861\n-0.028873 -0.063238 6.655884\nNa Sr Si O\n4 1 3 9\ndirect\n0.498635 0.498635 -0.002731 Na\n0.531288 0.031288 0.062576 Na\n0.458769 0.457536 0.479190 Na\n0.020421 0.021654 0.479190 Na\n0.984060 0.484060 0.968119 Sr\n0.492936 0.963503 0.531533 Si\n0.959265 0.959264 0.918529 Si\n0.038597 0.568032 0.531534 Si\n0.763287 0.001077 0.720164 O\n0.218431 0.208772 0.061738 O\n0.515908 0.229878 0.642897 O\n0.956877 0.719087 0.720164 O\n0.126990 0.413019 0.642897 O\n0.821582 0.435615 0.249224 O\n0.290002 0.790001 0.580003 O\n0.427643 0.813610 0.249225 O\n0.843307 0.852966 0.061737 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.07540530072748537,
"volume": 225.44834164163035,
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"formula_full": "Na4 Sr1 Si3 O9",
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"formula_anonymous": "AB3C4D9",
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},
{
"id": "jvasp-119407",
"created_at": "2022-09-04T14:38:32.620168Z",
"updated_at": "2022-09-04T14:38:32.620197Z",
"structure_string": "Ca1 B2 H10 N2\n1.0\n5.009719 0.110219 0.296338\n3.128358 3.914436 0.296338\n0.034065 0.016847 6.305270\nCa B H N\n1 2 10 2\ndirect\n0.448141 0.551859 0.000000 Ca\n0.790020 0.865404 0.216345 B\n0.134596 0.209981 0.783655 B\n0.571960 0.693486 0.423527 H\n0.306515 0.428040 0.576474 H\n0.630778 0.060258 0.682559 H\n0.939743 0.369222 0.317442 H\n0.037052 0.807327 0.305283 H\n0.192673 0.962949 0.694718 H\n0.836361 0.469940 0.742814 H\n0.530061 0.163638 0.257187 H\n0.849511 0.857592 0.020415 H\n0.142408 0.150490 0.979585 H\n0.716369 0.616333 0.284247 N\n0.383667 0.283631 0.715754 N\n",
"nsites": 15,
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"elements": [
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],
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"density": 1.364699553712922,
"density_atomic": 0.12353215077252823,
"volume": 121.42587906221239,
"volume_molar": 4.874958237462533,
"formula_full": "Ca1 B2 H10 N2",
"formula_reduced": "CaB2(H5N)2",
"formula_anonymous": "AB2C2D10",
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},
{
"id": "jvasp-52114",
"created_at": "2022-09-04T14:38:33.593771Z",
"updated_at": "2022-09-04T14:38:33.593805Z",
"structure_string": "Co1 P2 O7\n1.0\n4.388114 -0.055213 -0.068027\n-0.676903 4.938736 0.020720\n-0.676793 -0.989106 4.838734\nCo P O\n1 2 7\ndirect\n0.723597 0.444820 0.947286 Co\n0.132104 0.004637 0.797254 P\n0.315091 0.594855 0.387469 P\n0.543206 0.675271 0.196003 O\n0.005711 0.395088 0.243885 O\n0.223596 0.886743 0.505362 O\n0.441484 0.148222 0.997019 O\n0.996165 0.766877 0.919943 O\n0.903989 0.196105 0.716837 O\n0.451032 0.472164 0.625229 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.7004588171628323,
"density_atomic": 0.09569313375574284,
"volume": 104.50070561514941,
"volume_molar": 6.293179587337522,
"formula_full": "Co1 P2 O7",
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"formula_anonymous": "AB2C7",
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"spacegroup": 5
},
{
"id": "jvasp-116887",
"created_at": "2022-09-04T14:38:34.626685Z",
"updated_at": "2022-09-04T14:38:34.626712Z",
"structure_string": "Ti1 V4 Co1 O12\n1.0\n6.484152 0.030738 1.749744\n0.251766 6.479335 1.749744\n0.010477 0.010126 5.704596\nTi V Co O\n1 4 1 12\ndirect\n0.087750 0.912251 0.499999 Ti\n0.799912 0.609753 0.007267 V\n0.610956 0.797035 0.512206 V\n0.390248 0.200088 -0.007268 V\n0.202966 0.389045 0.487793 V\n0.912594 0.087406 -0.000001 Co\n0.186897 0.027518 0.123395 O\n0.376410 0.336032 0.682973 O\n0.364964 0.914517 0.515800 O\n0.345699 0.382922 0.183861 O\n0.663969 0.623592 0.317026 O\n0.811097 0.967782 0.395504 O\n0.617079 0.654302 0.816137 O\n0.085485 0.635037 0.484198 O\n0.911859 0.372584 0.019425 O\n0.972483 0.813104 0.876604 O\n0.627417 0.088142 0.980574 O\n0.032219 0.188904 0.604495 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.4859586072151556,
"density_atomic": 0.07518973998702037,
"volume": 239.39436421920396,
"volume_molar": 8.009258658215298,
"formula_full": "Ti1 V4 Co1 O12",
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"formula_anonymous": "ABC4D12",
"energy_above_hull": 3.6004660018518515,
"spacegroup": 5
},
{
"id": "jvasp-119567",
"created_at": "2022-09-04T14:38:35.575851Z",
"updated_at": "2022-09-04T14:38:35.575869Z",
"structure_string": "Cu5 Sn2 Se7\n1.0\n6.951253 0.013748 0.900698\n4.597666 5.213594 0.900698\n-0.003602 -0.001630 9.050629\nCu Sn Se\n5 2 7\ndirect\n0.732141 0.267860 0.500000 Cu\n0.886968 0.405147 0.074244 Cu\n0.594853 0.113032 0.925756 Cu\n0.448915 0.978348 0.357919 Cu\n0.021652 0.551085 0.642081 Cu\n0.148945 0.702350 0.224374 Sn\n0.297650 0.851055 0.775626 Sn\n0.354223 0.349412 0.443183 Se\n0.650588 0.645777 0.556818 Se\n0.514150 0.485850 0.000000 Se\n0.048803 0.114176 0.292224 Se\n0.885824 0.951196 0.707776 Se\n0.742433 0.809541 0.138551 Se\n0.190459 0.257568 0.861449 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.618106901712123,
"density_atomic": 0.04275433291806964,
"volume": 327.4521912627727,
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{
"id": "jvasp-119614",
"created_at": "2022-09-04T14:38:36.214018Z",
"updated_at": "2022-09-04T14:38:36.214044Z",
"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n6.475040 0.109364 1.831058\n2.503610 5.972440 1.831058\n0.132487 0.089742 6.587188\nGd H C N O\n1 9 5 2 8\ndirect\n0.052329 0.947671 0.000000 Gd\n0.969312 0.030688 0.500001 H\n0.618407 0.754018 0.101328 H\n0.245982 0.381592 0.898673 H\n0.844369 0.594925 0.396919 H\n0.405075 0.155631 0.603082 H\n0.552933 0.696830 0.524013 H\n0.303170 0.447067 0.475988 H\n0.604268 0.425190 0.820333 H\n0.574810 0.395732 0.179668 H\n0.574364 0.243027 0.300760 C\n0.756973 0.425635 0.699241 C\n0.115384 0.405536 0.048056 C\n0.594464 0.884616 0.951945 C\n0.124380 0.875620 0.500000 C\n0.716962 0.586332 0.526680 N\n0.413668 0.283038 0.473321 N\n0.214719 0.795829 0.666953 O\n0.204171 0.785281 0.333048 O\n0.950737 0.281895 0.729158 O\n0.718104 0.049263 0.270843 O\n0.420703 0.935516 0.874915 O\n0.064484 0.579297 0.125086 O\n0.737440 0.971848 0.868632 O\n0.028151 0.262560 0.131369 O\n",
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"elements": [
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"density_atomic": 0.09965725667905034,
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"formula_full": "Gd1 H9 C5 N2 O8",
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{
"id": "jvasp-119651",
"created_at": "2022-09-04T14:38:36.579903Z",
"updated_at": "2022-09-04T14:38:36.579929Z",
"structure_string": "Na4 Nd4 Pt2 O12\n1.0\n6.601287 0.014754 0.127778\n0.100635 6.600536 0.127778\n0.014834 0.014642 6.651399\nNa Nd Pt O\n4 4 2 12\ndirect\n0.242507 0.757493 0.500000 Na\n0.754361 0.245639 0.000000 Na\n0.895988 0.754420 0.144584 Na\n0.245579 0.104011 0.855417 Na\n0.611463 0.388536 0.500000 Nd\n0.756659 0.885847 0.647163 Nd\n0.376792 0.623208 0.000000 Nd\n0.114153 0.243340 0.352838 Nd\n0.506961 0.001431 0.243668 Pt\n0.998569 0.493039 0.756333 Pt\n0.073876 0.783638 0.809698 O\n0.449945 0.308095 0.187036 O\n0.574350 0.942342 0.945698 O\n0.797098 0.085366 0.316811 O\n0.057658 0.425649 0.054303 O\n0.216362 0.926124 0.190303 O\n0.914633 0.202901 0.683190 O\n0.554454 0.704090 0.323975 O\n0.431384 0.060611 0.535315 O\n0.295909 0.445546 0.676026 O\n0.691904 0.550054 0.812965 O\n0.939389 0.568616 0.464686 O\n",
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"elements": [
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],
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"density": 7.169152645535517,
"density_atomic": 0.07591954471369576,
"volume": 289.78045222696437,
"volume_molar": 7.932266694578342,
"formula_full": "Na4 Nd4 Pt2 O12",
"formula_reduced": "Na2Nd2PtO6",
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{
"id": "jvasp-111110",
"created_at": "2022-09-04T14:38:37.892307Z",
"updated_at": "2022-09-04T14:38:37.892338Z",
"structure_string": "Al1 Ag1 P2 Se6\n1.0\n6.346376 -0.000047 0.894699\n-3.365735 5.380364 0.894699\n0.038076 0.068731 7.095145\nAl Ag P Se\n1 1 2 6\ndirect\n0.332821 0.667178 0.000000 Al\n0.666971 0.333028 0.000000 Ag\n0.053372 0.052834 0.834238 P\n0.947167 0.946627 0.165763 P\n0.119491 0.436894 0.748014 Se\n0.397659 0.041755 0.743693 Se\n0.958246 0.602341 0.256308 Se\n0.563106 0.880509 0.251987 Se\n0.724966 0.763791 0.746964 Se\n0.236208 0.275035 0.253037 Se\n",
"nsites": 10,
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],
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"density": 4.610942302113258,
"density_atomic": 0.041409951301540675,
"volume": 241.48784738193947,
"volume_molar": 14.542738087634367,
"formula_full": "Al1 Ag1 P2 Se6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 5
},
{
"id": "jvasp-119733",
"created_at": "2022-09-04T14:38:36.950490Z",
"updated_at": "2022-09-04T14:38:36.950509Z",
"structure_string": "Ti1 V4 Cu1 O12\n1.0\n6.465871 0.072844 1.730416\n0.276147 6.460382 1.730416\n-0.017400 -0.016861 5.807859\nTi V Cu O\n1 4 1 12\ndirect\n0.082805 0.917195 0.000001 Ti\n0.801927 0.615438 0.502150 V\n0.608709 0.789056 0.017529 V\n0.384562 0.198073 0.497852 V\n0.210944 0.391291 0.982472 V\n0.904462 0.095537 0.500001 Cu\n0.183307 0.029668 0.636544 O\n0.371998 0.334471 0.191794 O\n0.362787 0.906893 0.028941 O\n0.359650 0.377860 0.688345 O\n0.665528 0.628002 0.808208 O\n0.798211 0.964145 0.923867 O\n0.622140 0.640349 0.311657 O\n0.093107 0.637213 0.971060 O\n0.929132 0.385454 0.511789 O\n0.970332 0.816692 0.363457 O\n0.614545 0.070868 0.488213 O\n0.035855 0.201789 0.076134 O\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Ti1 V4 Cu1 O12",
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}
]
}