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{
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{
"id": "jvasp-56630",
"created_at": "2022-09-04T14:38:33.954529Z",
"updated_at": "2022-09-04T14:38:33.954551Z",
"structure_string": "Ba1 V2 P4 O14\n1.0\n6.211212 0.015874 0.002258\n-1.725002 6.053660 0.014321\n-1.574678 -1.343510 7.607859\nBa V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.378694 0.695191 0.225943 V\n0.621305 0.304809 0.774057 V\n0.180342 0.464293 0.805291 P\n0.481149 0.247845 0.335693 P\n0.819657 0.535707 0.194710 P\n0.518851 0.752154 0.664307 P\n0.328957 0.307115 0.844476 O\n0.258688 0.598830 0.654236 O\n0.532991 0.769809 0.477399 O\n0.671042 0.692884 0.155524 O\n0.685173 0.635055 0.758724 O\n0.467009 0.230191 0.522602 O\n0.932069 0.318831 0.732296 O\n0.565430 0.976087 0.783349 O\n0.067930 0.681169 0.267705 O\n0.213760 0.642769 0.964731 O\n0.434569 0.023912 0.216651 O\n0.786239 0.357230 0.035269 O\n0.741311 0.401170 0.345764 O\n0.314827 0.364945 0.241276 O\n",
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"formula_full": "Ba1 V2 P4 O14",
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"spacegroup": 2
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{
"id": "jvasp-9811",
"created_at": "2022-09-04T14:38:34.010393Z",
"updated_at": "2022-09-04T14:38:34.010413Z",
"structure_string": "Zn2 Sn4 O10\n1.0\n3.291342 -0.359069 0.064452\n-1.015849 5.496007 -0.252021\n-0.406166 -1.348991 12.792872\nZn Sn O\n2 4 10\ndirect\n0.499353 0.014642 0.259866 Zn\n0.501705 0.985913 0.740057 Zn\n0.762697 0.524505 0.117475 Sn\n0.238388 0.476074 0.882440 Sn\n0.207935 0.412213 0.597989 Sn\n0.793114 0.588317 0.401921 Sn\n0.314907 0.626540 0.748455 O\n0.686144 0.374009 0.251455 O\n0.183305 0.361760 0.048160 O\n0.817781 0.638829 0.951753 O\n0.174743 0.345113 0.433558 O\n0.826282 0.655409 0.566349 O\n0.399484 0.807201 0.372675 O\n0.601578 0.193331 0.627241 O\n0.065176 0.118138 0.820742 O\n0.935891 0.882431 0.179177 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.07085180574422198,
"volume": 225.82346112335765,
"volume_molar": 8.499629186220297,
"formula_full": "Zn2 Sn4 O10",
"formula_reduced": "ZnSn2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.4516651625,
"spacegroup": 2
},
{
"id": "jvasp-33304",
"created_at": "2022-09-04T14:38:34.071449Z",
"updated_at": "2022-09-04T14:38:34.071471Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n5.567287 -0.100710 -0.305605\n-2.121123 6.433978 -0.231771\n0.036843 -0.005768 4.839188\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.666274 0.592465 0.717191 H\n0.333726 0.407535 0.282810 H\n0.703855 0.381889 0.555941 H\n0.522671 0.353729 0.821901 H\n0.477330 0.646271 0.178101 H\n0.296146 0.618111 0.444061 H\n0.704503 0.942217 0.573449 H\n0.645197 0.118990 0.236136 H\n0.354803 0.881010 0.763866 H\n0.007999 0.245732 0.603441 H\n0.992002 0.754268 0.396561 H\n0.295497 0.057783 0.426553 H\n0.688770 0.448067 0.746137 N\n0.311231 0.551934 0.253865 N\n0.665347 0.875616 0.753101 O\n0.898310 0.716840 0.210335 O\n0.101690 0.283160 0.789667 O\n0.823914 0.129215 0.294373 O\n0.176087 0.870785 0.705629 O\n0.334654 0.124384 0.246900 O\n",
"nsites": 22,
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"elements": [
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"Sn",
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"O"
],
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"density": 3.0670057851551125,
"density_atomic": 0.12763453756315532,
"volume": 172.36713839397976,
"volume_molar": 4.7182689536679385,
"formula_full": "Cu1 Sn1 H12 N2 O6",
"formula_reduced": "CuSnH12(NO3)2",
"formula_anonymous": "ABC2D6E12",
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"spacegroup": 2
},
{
"id": "jvasp-116879",
"created_at": "2022-09-04T14:38:34.551508Z",
"updated_at": "2022-09-04T14:38:34.551518Z",
"structure_string": "V6 O2 F22\n1.0\n5.036367 0.013657 -0.005418\n-0.009544 5.290221 -0.879637\n-0.009073 0.105591 13.954754\nV O F\n6 2 22\ndirect\n0.024065 0.778587 0.663328 V\n0.494334 0.691455 0.333188 V\n0.000000 0.500000 -0.000000 V\n0.505668 0.308545 0.666812 V\n0.975937 0.221413 0.336671 V\n0.500000 0.000000 -0.000000 V\n0.796698 0.481876 0.362531 O\n0.203304 0.518124 0.637469 O\n0.185319 0.180088 0.968183 F\n0.607208 0.304729 0.546320 F\n0.892793 0.126604 0.213954 F\n0.610279 0.973195 0.879884 F\n0.686537 -0.001402 0.365581 F\n0.389723 0.026806 0.120115 F\n0.107208 0.873397 0.786046 F\n0.292929 0.368664 0.300561 F\n0.111162 0.191190 0.450776 F\n0.806126 0.137895 0.697449 F\n0.392794 0.695272 0.453680 F\n0.389912 0.361216 0.786767 F\n0.111458 0.523673 0.120034 F\n0.313464 0.001402 0.634419 F\n0.888544 0.476327 0.879966 F\n0.610090 0.638784 0.213232 F\n0.888840 0.808810 0.549224 F\n0.314405 0.680155 0.968696 F\n0.707073 0.631337 0.699438 F\n0.814683 0.819912 0.031817 F\n0.685597 0.319845 0.031304 F\n0.193876 0.862105 0.302551 F\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.08058604950156603,
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"volume_molar": 7.472932098356517,
"formula_full": "V6 O2 F22",
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"spacegroup": 2
},
{
"id": "jvasp-9831",
"created_at": "2022-09-04T14:38:34.338953Z",
"updated_at": "2022-09-04T14:38:34.338970Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.014382 -0.054479 -0.020586\n-1.280678 -7.814727 0.028831\n-1.314013 0.229709 -8.090007\nZn Fe O\n4 4 8\ndirect\n0.413674 0.052696 0.295718 Zn\n0.590523 0.927221 0.732476 Zn\n0.839124 0.735379 0.100482 Zn\n0.165027 0.244534 0.927723 Zn\n0.357762 0.305399 0.597452 Fe\n0.816887 0.404223 0.266596 Fe\n0.187238 0.575696 0.761606 Fe\n0.646396 0.674524 0.430753 Fe\n0.225915 0.736187 0.574839 O\n0.681347 0.394149 0.820555 O\n0.322802 0.585766 0.207653 O\n0.778237 0.243735 0.453365 O\n0.156980 0.086865 0.743304 O\n0.231508 0.246648 0.159227 O\n-0.152792 0.893050 0.284899 O\n0.772605 0.733265 0.868976 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-O-Zn",
"density": 5.320089623224035,
"density_atomic": 0.08362216828127712,
"volume": 191.3368228647376,
"volume_molar": 7.201607999141477,
"formula_full": "Zn4 Fe4 O8",
"formula_reduced": "ZnFeO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-9271",
"created_at": "2022-09-04T14:38:34.622715Z",
"updated_at": "2022-09-04T14:38:34.622750Z",
"structure_string": "Mn4 Zn4 O8\n1.0\n3.102173 -0.022635 -0.015211\n-0.318540 8.044949 0.104317\n-0.792623 -0.175622 8.365543\nMn Zn O\n4 4 8\ndirect\n0.951761 0.241887 0.414510 Mn\n0.701402 0.400953 0.770785 Mn\n0.274398 0.578960 0.201012 Mn\n0.023933 0.738046 0.557287 Mn\n0.328787 0.071942 0.726489 Zn\n0.647066 0.907975 0.245310 Zn\n0.729240 0.737208 0.872481 Zn\n0.246399 0.242681 0.099308 Zn\n0.477919 0.726083 0.404090 O\n0.790543 0.382547 0.211353 O\n0.185197 0.597369 0.760433 O\n0.497791 0.253848 0.567707 O\n0.171256 0.062628 0.255473 O\n0.219603 0.257348 0.873730 O\n0.804582 0.917292 0.716347 O\n0.756230 0.722570 0.098069 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 208.67792280671082,
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"formula_full": "Mn4 Zn4 O8",
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"spacegroup": 2
},
{
"id": "jvasp-47738",
"created_at": "2022-09-04T14:38:34.672420Z",
"updated_at": "2022-09-04T14:38:34.672445Z",
"structure_string": "Li4 Cu2 F10\n1.0\n4.966791 0.019662 0.016910\n-2.348064 4.962657 -0.039022\n-2.045671 -2.046962 6.801358\nLi Cu F\n4 2 10\ndirect\n0.570847 0.953049 0.220558 Li\n0.135755 0.489682 0.759859 Li\n0.864246 0.510319 0.240141 Li\n0.429155 0.046951 0.779444 Li\n-0.000001 -0.000001 -0.000000 Cu\n0.500001 0.500003 0.500000 Cu\n0.686480 0.292169 0.452190 F\n0.877100 0.215813 0.847214 F\n0.686424 0.717461 0.361211 F\n0.982737 0.770798 0.769167 F\n0.554704 0.775518 0.957805 F\n0.445298 0.224485 0.042195 F\n0.017265 0.229204 0.230834 F\n0.313576 0.282537 0.638791 F\n0.122902 0.784189 0.152786 F\n0.313523 0.707830 0.547811 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.4122134461996176,
"density_atomic": 0.0953431285299499,
"volume": 167.81492538262953,
"volume_molar": 6.316281889269325,
"formula_full": "Li4 Cu2 F10",
"formula_reduced": "Li2CuF5",
"formula_anonymous": "AB2C5",
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"spacegroup": 2
},
{
"id": "jvasp-9272",
"created_at": "2022-09-04T14:38:34.741032Z",
"updated_at": "2022-09-04T14:38:34.741063Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.173096 0.272131 -0.043039\n0.790488 8.352687 -0.127499\n0.841637 0.006363 8.258038\nMg Mn O\n4 4 8\ndirect\n0.706741 0.936050 0.732680 Mg\n0.317530 0.084032 0.239123 Mg\n0.129999 0.282136 0.870792 Mg\n0.894236 0.737964 0.101001 Mg\n0.159213 0.776465 0.406907 Mn\n0.492591 0.623787 0.755024 Mn\n0.531628 0.396304 0.216777 Mn\n0.865005 0.243584 0.564888 Mn\n0.407405 0.247049 0.411779 O\n0.420615 0.634675 0.199893 O\n0.603635 0.385412 0.771897 O\n0.616821 0.773036 0.560021 O\n0.886968 0.939608 0.234236 O\n0.909832 0.745453 0.867721 O\n0.137300 0.080478 0.737563 O\n0.114401 0.274632 0.104076 O\n",
"nsites": 16,
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],
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"density_atomic": 0.07360744786296897,
"volume": 217.36930792365388,
"volume_molar": 8.18142855762517,
"formula_full": "Mg4 Mn4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-57146",
"created_at": "2022-09-04T14:38:34.829408Z",
"updated_at": "2022-09-04T14:38:34.829435Z",
"structure_string": "Lu2 Se2 O6 F2\n1.0\n4.237650 -0.015621 -0.089715\n-0.765377 6.391849 -0.060448\n-0.593485 -0.353004 6.756262\nLu Se O F\n2 2 6 2\ndirect\n0.458601 0.368783 0.241367 Lu\n0.541398 0.631217 0.758632 Lu\n0.682719 0.864195 0.284211 Se\n0.317279 0.135806 0.715788 Se\n0.633994 0.674464 0.086550 O\n0.395165 0.017875 0.221888 O\n0.490214 0.682372 0.430477 O\n0.366004 0.325536 0.913448 O\n0.604833 0.982126 0.778110 O\n0.509784 0.317628 0.569521 O\n0.957072 0.339515 0.259572 F\n0.042927 0.660486 0.740427 F\n",
"nsites": 12,
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"elements": [
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"O",
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],
"chemical_system": "F-Lu-O-Se",
"density": 5.84113641599405,
"density_atomic": 0.06576545699391091,
"volume": 182.46661010978843,
"volume_molar": 9.15699675067654,
"formula_full": "Lu2 Se2 O6 F2",
"formula_reduced": "LuSeO3F",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.3874833165277778,
"spacegroup": 2
},
{
"id": "jvasp-119525",
"created_at": "2022-09-04T14:38:34.854671Z",
"updated_at": "2022-09-04T14:38:34.854698Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n4.465804 0.011705 0.024019\n0.016842 5.275528 -0.652425\n-0.062247 0.050289 9.890723\nLi Co O F\n2 6 4 12\ndirect\n-0.000020 0.000003 0.000004 Li\n0.499982 -0.000017 0.499993 Li\n0.499997 0.499994 -0.000001 Co\n0.000001 0.500010 0.500001 Co\n0.017898 0.270891 0.755244 Co\n0.982102 0.729110 0.244752 Co\n0.483019 0.273379 0.253659 Co\n0.516985 0.726624 0.746343 Co\n0.815041 0.518181 0.673012 O\n0.321228 0.474524 0.823836 O\n0.678780 0.525463 0.176161 O\n0.184979 0.481837 0.326989 O\n0.707236 0.019492 0.683577 F\n0.199842 0.721700 0.068706 F\n0.689439 0.288429 0.421957 F\n0.310576 0.711577 0.578043 F\n0.800152 0.278292 0.931289 F\n0.300019 0.237213 0.076085 F\n0.810019 0.778021 0.435695 F\n0.189998 0.221998 0.564303 F\n0.699972 0.762787 0.923920 F\n0.786969 0.029372 0.177759 F\n0.292750 0.980520 0.316423 F\n0.213012 0.970613 0.822241 F\n",
"nsites": 24,
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"elements": [
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"Co",
"O",
"F"
],
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"density": 4.696330891019278,
"density_atomic": 0.1029277863175753,
"volume": 233.17318732523745,
"volume_molar": 5.850840648043449,
"formula_full": "Li2 Co6 O4 F12",
"formula_reduced": "LiCo3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 1.31275261625,
"spacegroup": 2
},
{
"id": "jvasp-12541",
"created_at": "2022-09-04T14:38:34.939180Z",
"updated_at": "2022-09-04T14:38:34.939194Z",
"structure_string": "Sb1 I3 Cl8\n1.0\n7.067991 0.232158 -0.211019\n-1.168214 6.915764 0.413357\n-0.728862 -0.294095 7.643235\nSb I Cl\n1 3 8\ndirect\n0.000000 0.500000 0.500001 Sb\n0.000000 0.000000 0.000000 I\n0.655767 0.769236 0.823311 I\n0.344234 0.230764 0.176690 I\n0.718928 0.289089 0.569050 Cl\n0.281073 0.710912 0.430951 Cl\n0.497428 0.753149 0.081922 Cl\n0.502573 0.246852 0.918079 Cl\n0.824562 0.785281 0.503893 Cl\n0.175439 0.214720 0.496108 Cl\n0.889082 0.463847 0.195259 Cl\n0.110919 0.536154 0.804742 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.47784562116753,
"density_atomic": 0.03197172606808358,
"volume": 375.33162815314,
"volume_molar": 18.835832470151566,
"formula_full": "Sb1 I3 Cl8",
"formula_reduced": "SbI3Cl8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 0.1136681220833333,
"spacegroup": 2
},
{
"id": "jvasp-27287",
"created_at": "2022-09-04T14:38:35.467246Z",
"updated_at": "2022-09-04T14:38:35.467273Z",
"structure_string": "Nb4 Se18\n1.0\n8.246479 0.161954 0.166333\n-0.467846 8.380793 0.131305\n-0.757189 -1.428466 8.329087\nNb Se\n4 18\ndirect\n0.088904 0.098578 0.137823 Nb\n0.911096 0.901421 0.862177 Nb\n0.415676 0.361978 0.397356 Nb\n0.584323 0.638021 0.602643 Nb\n0.096727 0.407258 0.305401 Se\n0.903272 0.592740 0.694598 Se\n0.810901 0.184113 0.003073 Se\n0.189099 0.815886 0.996927 Se\n0.426483 0.661126 0.323609 Se\n0.573517 0.338873 0.676390 Se\n0.733989 0.926689 0.585436 Se\n0.266010 0.073309 0.414564 Se\n0.960807 0.804795 0.148106 Se\n0.553652 0.092706 0.280735 Se\n0.391822 0.212484 0.084134 Se\n0.608177 0.787515 0.915866 Se\n0.670022 0.524109 0.309034 Se\n0.329978 0.475889 0.690965 Se\n0.031481 0.808740 0.582762 Se\n0.968518 0.191258 0.417238 Se\n0.039192 0.195203 0.851894 Se\n0.446348 0.907292 0.719265 Se\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Nb-Se",
"density": 5.142230265517087,
"density_atomic": 0.03799860902762512,
"volume": 578.9685612967023,
"volume_molar": 15.848318962470135,
"formula_full": "Nb4 Se18",
"formula_reduced": "Nb2Se9",
"formula_anonymous": "A2B9",
"energy_above_hull": 2.541401736363636,
"spacegroup": 2
}
]
}