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{
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"results": [
{
"id": "jvasp-96782",
"created_at": "2022-09-04T14:35:58.348785Z",
"updated_at": "2022-09-04T14:35:58.348803Z",
"structure_string": "Al4 Ga4 Cl16\n1.0\n7.148255 0.187942 0.000000\n-0.269104 9.413469 0.000000\n0.000000 0.000000 9.492050\nAl Ga Cl\n4 4 16\ndirect\n0.250083 0.682970 0.499777 Al\n0.249918 0.817030 0.999777 Al\n0.749918 0.317030 0.500223 Al\n0.750083 0.182970 0.000223 Al\n0.823792 0.750182 0.749878 Ga\n0.676210 0.749818 0.249878 Ga\n0.176209 0.249818 0.250122 Ga\n0.323791 0.250182 0.750122 Ga\n0.669003 0.053301 0.822175 Cl\n0.830998 0.446699 0.322175 Cl\n0.509029 0.184419 0.456331 Cl\n-0.009029 0.315581 -0.043669 Cl\n0.490972 0.815581 0.543669 Cl\n0.009029 0.684419 0.043669 Cl\n0.830691 0.053485 0.178390 Cl\n0.010020 0.815582 0.455900 Cl\n0.169310 0.946515 0.821610 Cl\n0.330691 0.553486 0.321610 Cl\n0.169003 0.553301 0.677825 Cl\n0.489981 0.684418 0.955900 Cl\n0.989981 0.184418 0.544100 Cl\n0.510020 0.315582 0.044100 Cl\n0.669310 0.446514 0.678390 Cl\n0.330998 0.946699 0.177825 Cl\n",
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"formula_full": "Al4 Ga4 Cl16",
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{
"id": "jvasp-97366",
"created_at": "2022-09-04T14:35:53.025500Z",
"updated_at": "2022-09-04T14:35:53.025530Z",
"structure_string": "K4 Tl4 Br16\n1.0\n7.972900 -0.000000 0.000000\n0.000000 10.268482 0.000000\n0.000000 0.000000 10.444753\nK Tl Br\n4 4 16\ndirect\n0.177332 0.250000 0.750000 K\n0.322668 0.750000 0.750000 K\n0.822668 0.750000 0.250000 K\n0.677333 0.250000 0.250000 K\n0.750000 0.000000 0.825567 Tl\n0.750000 0.500000 0.674433 Tl\n0.250000 0.500000 0.325567 Tl\n0.250000 0.000000 0.174433 Tl\n0.639355 0.801551 0.961116 Br\n0.639355 0.698449 0.538884 Br\n0.860645 0.301551 0.538884 Br\n0.139355 0.698449 0.461116 Br\n0.989795 0.045944 0.325125 Br\n0.989795 0.454056 0.174874 Br\n0.510205 0.545944 0.174874 Br\n0.510205 0.954056 0.325125 Br\n0.010205 0.954056 0.674874 Br\n0.010205 0.545944 0.825125 Br\n0.489795 0.454056 0.825125 Br\n0.489795 0.045944 0.674874 Br\n0.360645 0.301551 0.461116 Br\n0.360645 0.198449 0.038884 Br\n0.139355 0.801551 0.038884 Br\n0.860645 0.198449 0.961116 Br\n",
"nsites": 24,
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"elements": [
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"Tl",
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"volume": 855.107542753027,
"volume_molar": 21.456574947485194,
"formula_full": "K4 Tl4 Br16",
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"spacegroup": 52
},
{
"id": "jvasp-95572",
"created_at": "2022-09-04T14:36:06.426544Z",
"updated_at": "2022-09-04T14:36:06.426582Z",
"structure_string": "Na2 Nd2 S4 O16\n1.0\n6.308349 0.032558 -0.714186\n-0.191511 6.861498 -1.053842\n-0.033862 0.008114 7.094667\nNa Nd S O\n2 2 4 16\ndirect\n0.061800 0.689287 0.285313 Na\n0.938200 0.310713 0.714687 Na\n0.638342 0.805869 0.795156 Nd\n0.361658 0.194132 0.204844 Nd\n0.567661 0.710539 0.285699 S\n0.432340 0.289461 0.714302 S\n0.132026 0.818229 0.785113 S\n0.867975 0.181771 0.214887 S\n0.553893 0.109198 0.685620 O\n0.446108 0.890802 0.314380 O\n0.308390 0.295334 0.879273 O\n0.691611 0.704667 0.120727 O\n0.586576 0.455958 0.748538 O\n0.018713 0.025503 0.250585 O\n0.981288 0.974497 0.749415 O\n0.003996 0.661173 0.842374 O\n0.996005 0.338827 0.157626 O\n0.245445 0.746302 0.619613 O\n0.754556 0.253698 0.380388 O\n0.718183 0.700876 0.460780 O\n0.281818 0.299124 0.539220 O\n0.413425 0.544043 0.251462 O\n0.302950 0.893016 0.944504 O\n0.697051 0.106984 0.055496 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Nd",
"S",
"O"
],
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"density": 3.8871483762306913,
"density_atomic": 0.07816947498747437,
"volume": 307.0252167338425,
"volume_molar": 7.703954466836279,
"formula_full": "Na2 Nd2 S4 O16",
"formula_reduced": "NaNd(SO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 2
},
{
"id": "jvasp-91356",
"created_at": "2022-09-04T14:35:52.944329Z",
"updated_at": "2022-09-04T14:35:52.944361Z",
"structure_string": "K4 Au4 I16\n1.0\n6.983723 0.000000 0.000000\n0.000000 9.472479 -2.125457\n0.000000 -0.360195 14.219529\nK Au I\n4 4 16\ndirect\n0.066645 0.806386 0.316550 K\n0.566645 0.193614 0.183450 K\n0.933355 0.193614 0.683450 K\n0.433355 0.806386 0.816550 K\n0.000000 0.500000 -0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.298469 0.157571 0.964550 I\n0.798469 0.842430 0.535450 I\n0.701531 0.842430 0.035450 I\n0.073286 0.087499 0.190304 I\n0.155371 0.504847 0.828739 I\n0.655371 0.495154 0.671261 I\n0.844628 0.495153 0.171261 I\n0.344629 0.504847 0.328739 I\n0.700301 0.355629 0.908524 I\n0.200301 0.644372 0.591476 I\n0.299699 0.644372 0.091476 I\n0.799699 0.355628 0.408524 I\n0.426714 0.087500 0.690304 I\n0.926713 0.912501 0.809696 I\n0.573286 0.912501 0.309696 I\n0.201531 0.157571 0.464550 I\n",
"nsites": 24,
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"elements": [
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"Au",
"I"
],
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"density": 5.281246355725962,
"density_atomic": 0.025659658500490262,
"volume": 935.3203200089919,
"volume_molar": 23.469294261593305,
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-98112",
"created_at": "2022-09-04T14:36:07.262577Z",
"updated_at": "2022-09-04T14:36:07.262604Z",
"structure_string": "Rb6 Mn6 O12\n1.0\n6.531338 0.003870 0.141762\n1.443017 7.397739 1.676955\n-0.016142 0.000585 8.516512\nRb Mn O\n6 6 12\ndirect\n0.159001 0.112704 0.118466 Rb\n0.841000 0.887297 0.881533 Rb\n0.822210 0.874226 0.468786 Rb\n0.017337 0.456987 0.764751 Rb\n0.177791 0.125775 0.531212 Rb\n0.982663 0.543014 0.235248 Rb\n0.582927 0.318933 0.785034 Mn\n0.597734 0.320582 0.117705 Mn\n0.402267 0.679419 0.882294 Mn\n0.400072 0.675053 0.549980 Mn\n0.417074 0.681068 0.214965 Mn\n0.599928 0.324948 0.450019 Mn\n0.388803 0.384382 0.605152 O\n0.227334 0.779133 0.362619 O\n0.791111 0.236968 0.298524 O\n0.226120 0.770882 0.037103 O\n0.611198 0.615619 0.394847 O\n0.387979 0.381837 0.944994 O\n0.603286 0.629162 0.721980 O\n0.772667 0.220868 0.637380 O\n0.773881 0.229119 0.962895 O\n0.396715 0.370839 0.278019 O\n0.208890 0.763033 0.701475 O\n0.612022 0.618164 0.055005 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Mn-O-Rb",
"density": 4.174701819198807,
"density_atomic": 0.05832938432704376,
"volume": 411.45642589737867,
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"formula_full": "Rb6 Mn6 O12",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-50361",
"created_at": "2022-09-04T14:36:03.479692Z",
"updated_at": "2022-09-04T14:36:03.479735Z",
"structure_string": "Tb4 Ta4 O16\n1.0\n0.000000 7.545473 -0.045020\n5.356659 0.000000 0.000000\n0.000000 -1.132597 -7.521419\nTb Ta O\n4 4 16\ndirect\n0.353975 0.277793 0.608451 Tb\n0.353975 0.222207 0.108451 Tb\n0.646024 0.777793 0.891549 Tb\n0.646024 0.722207 0.391549 Tb\n0.164253 0.771638 0.813202 Ta\n0.164253 0.728362 0.313202 Ta\n0.835746 0.271638 0.686798 Ta\n0.835746 0.228362 0.186798 Ta\n0.832476 0.371286 0.436622 O\n0.832476 0.128714 0.936622 O\n0.671514 0.498296 0.120526 O\n0.611176 0.009959 0.169352 O\n0.671513 0.001704 0.620526 O\n0.611175 0.490041 0.669352 O\n0.388824 0.509959 0.330648 O\n0.167523 0.871286 0.063378 O\n0.388824 0.990041 0.830648 O\n0.328486 0.501704 0.879474 O\n0.932929 0.598850 0.810494 O\n0.167523 0.628714 0.563378 O\n0.067071 0.401150 0.189506 O\n0.067071 0.098850 0.689506 O\n0.328486 0.998296 0.379474 O\n0.932929 0.901150 0.310494 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.07887529047586991,
"volume": 304.27780177040677,
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"spacegroup": 14
},
{
"id": "jvasp-42668",
"created_at": "2022-09-04T14:36:08.316266Z",
"updated_at": "2022-09-04T14:36:08.316277Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 7.994232 0.007449\n7.818407 0.000000 0.000000\n0.000000 -4.648660 -16.183599\nSr Ca I\n4 4 16\ndirect\n0.278451 0.054950 0.842525 Sr\n0.278451 0.445050 0.342525 Sr\n0.721549 0.554951 0.657475 Sr\n0.721549 0.945050 0.157475 Sr\n0.198541 0.337393 0.595863 Ca\n0.198541 0.162607 0.095863 Ca\n0.801459 0.837393 0.904137 Ca\n0.801459 0.662607 0.404137 Ca\n0.948181 0.295559 0.419062 I\n0.948181 0.204441 0.919062 I\n0.537062 0.604638 0.233274 I\n0.509861 0.747538 0.480670 I\n0.537062 0.895362 0.733274 I\n0.490139 0.247538 0.019330 I\n0.509861 0.752462 0.980670 I\n0.051819 0.795559 0.080938 I\n0.490139 0.252462 0.519330 I\n0.462938 0.395362 0.766726 I\n0.047723 0.676173 0.819737 I\n0.051819 0.704441 0.580938 I\n0.952276 0.323827 0.180263 I\n0.952277 0.176173 0.680263 I\n0.462938 0.104638 0.266726 I\n0.047723 0.823827 0.319737 I\n",
"nsites": 24,
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],
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"density_atomic": 0.023733258348120505,
"volume": 1011.2391500554587,
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},
{
"id": "jvasp-43994",
"created_at": "2022-09-04T14:36:02.762582Z",
"updated_at": "2022-09-04T14:36:02.762603Z",
"structure_string": "Li1 V1 P4 H4 O14\n1.0\n5.304672 0.143520 -0.015167\n2.611446 6.508044 -0.347920\n1.192485 0.346923 7.517687\nLi V P H O\n1 1 4 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.000000 V\n0.332983 0.238609 0.314183 P\n0.372816 0.651168 0.226890 P\n0.627184 0.348831 0.773110 P\n0.667017 0.761390 0.685817 P\n0.055119 0.811481 0.446140 H\n0.673599 0.940778 0.338206 H\n0.326401 0.059221 0.661794 H\n0.944881 0.188518 0.553860 H\n0.823331 0.308095 0.911650 O\n0.653643 0.652083 0.156706 O\n0.579396 0.568012 0.683294 O\n0.759803 0.186173 0.619247 O\n0.382103 0.943811 0.753224 O\n0.617897 0.056188 0.246776 O\n0.216570 0.208813 0.501775 O\n0.420604 0.431987 0.316706 O\n0.346358 0.347916 0.843294 O\n0.176669 0.691904 0.088350 O\n0.783430 0.791186 0.498225 O\n0.133452 0.279855 0.179768 O\n0.240198 0.813825 0.380753 O\n0.866549 0.720144 0.820232 O\n",
"nsites": 24,
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"elements": [
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"V",
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],
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"density_atomic": 0.0932399072606187,
"volume": 257.4005134187512,
"volume_molar": 6.458758847933286,
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{
"id": "jvasp-91370",
"created_at": "2022-09-04T14:36:08.457850Z",
"updated_at": "2022-09-04T14:36:08.457878Z",
"structure_string": "Nb4 Sb4 O16\n1.0\n4.990959 0.000000 0.000000\n0.000000 5.627729 0.000000\n0.000000 0.000000 11.927566\nNb Sb O\n4 4 16\ndirect\n0.012787 0.894853 0.001508 Nb\n0.987214 0.105147 0.501508 Nb\n0.487213 0.394853 0.001508 Nb\n0.512787 0.605147 0.501508 Nb\n0.954623 0.537023 0.754147 Sb\n0.545377 0.037023 0.754147 Sb\n0.454623 0.962977 0.254147 Sb\n0.045377 0.462977 0.254147 Sb\n0.696482 0.926515 0.437242 O\n0.303518 0.073485 0.937242 O\n0.803518 0.426515 0.437242 O\n0.196482 0.573486 0.937242 O\n0.213453 0.855688 0.543302 O\n0.834626 0.181103 0.649907 O\n0.165374 0.818898 0.149906 O\n0.835589 0.853646 0.838995 O\n0.164411 0.146354 0.338995 O\n0.664411 0.353646 0.838995 O\n0.335589 0.646354 0.338995 O\n0.713453 0.644313 0.043302 O\n0.286547 0.355687 0.543302 O\n0.786547 0.144313 0.043302 O\n0.334626 0.318898 0.149906 O\n0.665374 0.681103 0.649907 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.524855423793848,
"density_atomic": 0.07163779915631847,
"volume": 335.01866727689935,
"volume_molar": 8.406373214871223,
"formula_full": "Nb4 Sb4 O16",
"formula_reduced": "NbSbO4",
"formula_anonymous": "ABC4",
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"spacegroup": 33
},
{
"id": "jvasp-96741",
"created_at": "2022-09-04T14:36:03.507058Z",
"updated_at": "2022-09-04T14:36:03.507088Z",
"structure_string": "Tl8 Te4 S12\n1.0\n6.055221 -0.000000 0.000000\n-0.000000 8.216608 0.000000\n0.000000 0.000000 13.556160\nTl Te S\n8 4 12\ndirect\n0.305339 0.825187 0.578931 Tl\n0.194661 0.325187 0.921069 Tl\n0.694661 0.174813 0.078931 Tl\n0.694661 0.174813 0.421069 Tl\n0.305339 0.825187 0.921069 Tl\n0.805339 0.674813 0.078931 Tl\n0.194661 0.325187 0.578931 Tl\n0.805339 0.674813 0.421069 Tl\n0.264286 0.890524 0.250000 Te\n0.235714 0.390524 0.250000 Te\n0.764286 0.609476 0.750000 Te\n0.735714 0.109476 0.750000 Te\n0.821926 0.938800 0.890944 S\n0.160886 0.576676 0.750000 S\n0.660886 0.923324 0.250000 S\n0.339114 0.076676 0.750000 S\n0.321926 0.561200 0.390944 S\n0.678074 0.438800 0.890944 S\n0.178074 0.061200 0.109056 S\n0.178074 0.061200 0.390944 S\n0.678074 0.438800 0.609056 S\n0.321926 0.561200 0.109056 S\n0.839113 0.423324 0.250000 S\n0.821926 0.938800 0.609056 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.229492403701741,
"density_atomic": 0.03558377251929959,
"volume": 674.4647433597185,
"volume_molar": 16.923840092372913,
"formula_full": "Tl8 Te4 S12",
"formula_reduced": "Tl2TeS3",
"formula_anonymous": "AB2C3",
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"spacegroup": 62
},
{
"id": "jvasp-42630",
"created_at": "2022-09-04T14:35:59.440096Z",
"updated_at": "2022-09-04T14:35:59.440129Z",
"structure_string": "Li6 Mn6 O12\n1.0\n0.000000 5.760328 -0.001001\n4.136673 0.000000 0.000000\n0.000000 -0.001241 -8.547695\nLi Mn O\n6 6 12\ndirect\n0.867108 0.000000 0.910834 Li\n0.867125 0.000000 0.589167 Li\n0.380229 0.000000 0.249999 Li\n0.621691 0.500000 0.749987 Li\n0.133410 0.500000 0.413544 Li\n0.133418 0.500000 0.086493 Li\n0.635020 0.500000 0.073889 Mn\n0.635035 0.500000 0.426072 Mn\n0.097598 0.500000 0.750027 Mn\n0.904618 0.000000 0.250006 Mn\n0.363526 0.000000 0.919918 Mn\n0.363523 0.000000 0.580087 Mn\n0.360564 0.500000 0.914652 O\n0.582038 0.000000 0.750012 O\n0.629971 0.000000 0.422398 O\n0.629925 0.000000 0.077591 O\n0.121605 0.000000 0.749986 O\n0.135840 0.000000 0.418434 O\n0.135814 0.000000 0.081565 O\n0.867944 0.500000 0.912850 O\n0.880154 0.500000 0.250033 O\n0.867984 0.500000 0.587168 O\n0.425194 0.500000 0.249998 O\n0.360671 0.500000 0.585295 O\n",
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"volume": 203.67955302092932,
"volume_molar": 5.110778909274665,
"formula_full": "Li6 Mn6 O12",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.9516735603448276,
"spacegroup": 25
},
{
"id": "jvasp-95712",
"created_at": "2022-09-04T14:36:08.268543Z",
"updated_at": "2022-09-04T14:36:08.268567Z",
"structure_string": "Nd6 Cu2 Ge2 Se14\n1.0\n10.612464 -0.000001 -0.000000\n-5.306231 9.190664 0.000000\n0.000000 0.000000 6.133223\nNd Cu Ge Se\n6 2 2 14\ndirect\n0.355930 0.131270 0.248709 Nd\n0.868730 0.224660 0.248709 Nd\n0.775340 0.644070 0.248709 Nd\n0.644069 0.868730 0.748709 Nd\n0.224659 0.355930 0.748709 Nd\n0.131270 0.775340 0.748709 Nd\n0.000000 0.000000 0.717532 Cu\n0.000000 0.000000 0.217532 Cu\n0.666667 0.333333 0.831490 Ge\n0.333333 0.666667 0.331490 Ge\n0.096445 0.518250 0.491245 Se\n0.903555 0.481750 0.991245 Se\n0.518250 0.421805 0.991245 Se\n0.095946 0.837852 0.229392 Se\n0.421805 0.903555 0.491245 Se\n0.258093 0.095946 0.729392 Se\n0.481750 0.578195 0.491245 Se\n0.578195 0.096445 0.991245 Se\n0.904054 0.162147 0.729392 Se\n0.162147 0.258093 0.229392 Se\n0.741907 0.904054 0.229392 Se\n0.666667 0.333333 0.447542 Se\n0.333333 0.666667 0.947542 Se\n0.837852 0.741907 0.729392 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Nd-Se",
"density": 6.226982327290489,
"density_atomic": 0.04011985831139073,
"volume": 598.2074964902351,
"volume_molar": 15.010373948130841,
"formula_full": "Nd6 Cu2 Ge2 Se14",
"formula_reduced": "Nd3CuGeSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.4141670388888887,
"spacegroup": 173
}
]
}