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{
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"results": [
{
"id": "jvasp-113256",
"created_at": "2022-09-04T14:38:49.049209Z",
"updated_at": "2022-09-04T14:38:49.049223Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.988858 -0.000203 0.000054\n0.000490 11.390505 -0.003978\n-0.000064 0.002208 5.973821\nLi Mn P O\n4 4 4 16\ndirect\n0.992073 0.065314 0.220390 Li\n0.492177 0.434674 0.720459 Li\n0.992178 0.565321 0.279598 Li\n0.492071 0.934681 0.779549 Li\n0.987109 0.328996 0.965980 Mn\n0.487112 0.671002 0.034062 Mn\n0.487013 0.170999 0.465902 Mn\n0.987011 0.829000 0.534054 Mn\n0.497727 0.914969 0.263172 P\n0.997822 0.585026 0.763219 P\n0.497819 0.414976 0.236833 P\n0.997727 0.085033 0.736771 P\n0.390996 0.354540 0.019505 O\n0.890908 0.145460 0.519430 O\n0.411762 0.844282 0.051922 O\n0.911832 0.655711 0.551967 O\n0.411831 0.344292 0.448087 O\n0.911761 0.155721 0.948020 O\n0.807810 0.918531 0.277714 O\n0.883374 0.458748 0.741341 O\n0.807904 0.418534 0.222299 O\n0.307809 0.081467 0.722235 O\n0.883273 0.958755 0.758675 O\n0.383377 0.541256 0.258711 O\n0.891006 0.645459 0.980554 O\n0.383280 0.041248 0.241270 O\n0.307906 0.581463 0.777748 O\n0.390901 0.854540 0.480509 O\n",
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{
"id": "jvasp-117236",
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"updated_at": "2022-09-04T14:38:49.319443Z",
"structure_string": "Si4 Ni4 N8\n1.0\n5.151596 -0.000000 0.000000\n0.000000 6.305590 0.000000\n0.000000 -0.000000 4.960361\nSi Ni N\n4 4 8\ndirect\n0.573796 0.375680 0.005568 Si\n0.426204 0.624320 0.505568 Si\n0.926205 0.875680 0.505568 Si\n0.073796 0.124320 0.005568 Si\n0.570239 0.876379 0.001676 Ni\n0.429761 0.123621 0.501676 Ni\n0.929762 0.376379 0.501676 Ni\n0.070239 0.623621 0.001676 Ni\n0.560212 0.400006 0.356978 N\n0.439789 0.599994 0.856978 N\n0.939789 0.900006 0.856978 N\n0.060211 0.099994 0.356978 N\n0.602886 0.847851 0.405777 N\n0.397114 0.152149 0.905777 N\n0.897115 0.347851 0.905777 N\n0.102886 0.652149 0.405777 N\n",
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"volume": 161.13163368998636,
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"formula_full": "Si4 Ni4 N8",
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"spacegroup": 33
},
{
"id": "jvasp-117235",
"created_at": "2022-09-04T14:38:49.523465Z",
"updated_at": "2022-09-04T14:38:49.523488Z",
"structure_string": "Ni4 Ge4 N8\n1.0\n5.382604 -0.000000 0.000000\n0.000000 6.436040 0.000000\n0.000000 -0.000000 5.164328\nNi Ge N\n4 4 8\ndirect\n0.576096 0.876945 0.997025 Ni\n0.423903 0.123055 0.497024 Ni\n0.923903 0.376945 0.497024 Ni\n0.076096 0.623055 0.997025 Ni\n0.578220 0.375663 0.998443 Ge\n0.421779 0.624337 0.498443 Ge\n0.921778 0.875663 0.498443 Ge\n0.078221 0.124337 0.998443 Ge\n0.573098 0.385416 0.363589 N\n0.426901 0.614584 0.863590 N\n0.926901 0.885416 0.863590 N\n0.073099 0.114584 0.363589 N\n0.591991 0.862820 0.381945 N\n0.408008 0.137180 0.881946 N\n0.908007 0.362820 0.881946 N\n0.091992 0.637180 0.381945 N\n",
"nsites": 16,
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],
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"density": 5.915990298957195,
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"volume": 178.90603139382284,
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"formula_full": "Ni4 Ge4 N8",
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"spacegroup": 33
},
{
"id": "jvasp-122533",
"created_at": "2022-09-04T14:38:51.047151Z",
"updated_at": "2022-09-04T14:38:51.047176Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.032920 -0.000000 0.000000\n0.000000 6.630192 0.000000\n-0.000000 -0.000000 10.301114\nLi Fe Si O\n4 4 4 16\ndirect\n0.244900 0.003671 0.153452 Li\n0.744900 0.503670 0.346548 Li\n0.244900 0.496329 0.653452 Li\n0.744900 0.996329 0.846548 Li\n0.247486 0.504407 0.169348 Fe\n0.747486 0.004407 0.330652 Fe\n0.247486 0.995592 0.669348 Fe\n0.747486 0.495592 0.830651 Fe\n0.249279 0.739111 0.910226 Si\n0.749279 0.239111 0.589774 Si\n0.249279 0.760889 0.410226 Si\n0.749279 0.260889 0.089774 Si\n0.131990 0.945230 0.841754 O\n0.115869 0.544574 0.834605 O\n0.615869 0.044574 0.665394 O\n0.631990 0.445230 0.658245 O\n0.072630 0.232017 0.616058 O\n0.183700 0.762199 0.566003 O\n0.683700 0.237800 0.433996 O\n0.072630 0.267983 0.116058 O\n0.131990 0.554770 0.341754 O\n0.115869 0.955426 0.334605 O\n0.615869 0.455426 0.165395 O\n0.631990 0.054770 0.158246 O\n0.572630 0.732017 0.883942 O\n0.183700 0.737800 0.066003 O\n0.572630 0.767983 0.383942 O\n0.683700 0.262200 0.933996 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density_atomic": 0.08145686764463726,
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"formula_full": "Li4 Fe4 Si4 O16",
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},
{
"id": "jvasp-122054",
"created_at": "2022-09-04T14:38:52.333154Z",
"updated_at": "2022-09-04T14:38:52.333180Z",
"structure_string": "Li4 H8 N4\n1.0\n3.165499 -0.000000 0.000000\n0.000000 5.730996 0.000000\n-0.000000 -0.000000 6.852090\nLi H N\n4 8 4\ndirect\n0.834139 0.360426 0.961138 Li\n0.165861 0.860427 0.038862 Li\n0.334139 0.860427 0.538862 Li\n0.665861 0.360426 0.461138 Li\n0.715129 0.680774 0.760844 H\n0.284871 0.180774 0.239156 H\n0.215129 0.180774 0.739156 H\n0.784871 0.680774 0.260844 H\n0.902915 0.061835 0.355384 H\n0.097085 0.561836 0.644616 H\n0.402915 0.561836 0.144616 H\n0.597086 0.061835 0.855384 H\n0.815132 0.646955 0.620560 N\n0.184868 0.146955 0.379440 N\n0.315132 0.146955 0.879440 N\n0.684868 0.646955 0.120560 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "H-Li-N",
"density": 1.2270247962846186,
"density_atomic": 0.1287136594867157,
"volume": 124.30693108878106,
"volume_molar": 4.678711477876623,
"formula_full": "Li4 H8 N4",
"formula_reduced": "LiH2N",
"formula_anonymous": "ABC2",
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"spacegroup": 33
},
{
"id": "jvasp-120559",
"created_at": "2022-09-04T14:38:52.745967Z",
"updated_at": "2022-09-04T14:38:52.746003Z",
"structure_string": "Mg4 Ru4 N8\n1.0\n5.754520 -0.000000 0.000000\n0.000000 6.535805 0.000000\n-0.000000 -0.000000 5.343052\nMg Ru N\n4 4 8\ndirect\n0.591993 0.875108 0.999143 Mg\n0.408006 0.124892 0.499143 Mg\n0.908006 0.375108 0.499143 Mg\n0.091994 0.624893 0.999143 Mg\n0.571015 0.361685 0.009601 Ru\n0.428985 0.638316 0.509601 Ru\n0.928985 0.861685 0.509601 Ru\n0.071015 0.138316 0.009601 Ru\n0.569370 0.390753 0.366544 N\n0.430630 0.609248 0.866544 N\n0.930630 0.890753 0.866544 N\n0.069370 0.109248 0.366544 N\n0.608028 0.871371 0.394712 N\n0.391972 0.128630 0.894711 N\n0.891972 0.371371 0.894711 N\n0.108028 0.628630 0.394712 N\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.0699539557955,
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"volume": 200.95443294676042,
"volume_molar": 7.563599259696081,
"formula_full": "Mg4 Ru4 N8",
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"spacegroup": 33
},
{
"id": "jvasp-121351",
"created_at": "2022-09-04T14:38:53.929270Z",
"updated_at": "2022-09-04T14:38:53.929294Z",
"structure_string": "Mg4 Rh4 N8\n1.0\n5.786329 0.000000 0.000000\n0.000000 6.588788 0.000000\n0.000000 0.000000 5.319372\nMg Rh N\n4 4 8\ndirect\n0.593450 0.873899 0.997289 Mg\n0.406551 0.126101 0.497289 Mg\n0.906551 0.373899 0.497289 Mg\n0.093449 0.626101 0.997289 Mg\n0.579315 0.359168 0.008474 Rh\n0.420685 0.640832 0.508474 Rh\n0.920685 0.859169 0.508474 Rh\n0.079315 0.140832 0.008474 Rh\n0.569936 0.389096 0.370724 N\n0.430064 0.610904 0.870724 N\n0.930064 0.889096 0.870724 N\n0.069936 0.110904 0.370724 N\n0.600696 0.871860 0.393512 N\n0.399304 0.128141 0.893512 N\n0.899304 0.371859 0.893512 N\n0.100696 0.628141 0.393512 N\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.0839194340935645,
"density_atomic": 0.07889526923416113,
"volume": 202.80049938751088,
"volume_molar": 7.633082209436777,
"formula_full": "Mg4 Rh4 N8",
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"spacegroup": 33
},
{
"id": "jvasp-122497",
"created_at": "2022-09-04T14:38:54.381742Z",
"updated_at": "2022-09-04T14:38:54.381772Z",
"structure_string": "Cr4 Ga4 N8\n1.0\n5.544077 -0.000000 0.000000\n0.000000 6.530795 0.000000\n0.000000 -0.000000 5.147497\nCr Ga N\n4 4 8\ndirect\n0.577920 0.875188 0.998877 Cr\n0.422081 0.124812 0.498877 Cr\n0.922081 0.375188 0.498877 Cr\n0.077919 0.624813 0.998877 Cr\n0.582278 0.374842 0.003833 Ga\n0.417723 0.625159 0.503833 Ga\n0.917723 0.874842 0.503833 Ga\n0.082277 0.125159 0.003833 Ga\n0.583993 0.376361 0.388497 N\n0.416007 0.623640 0.888497 N\n0.916008 0.876361 0.888497 N\n0.083993 0.123640 0.388497 N\n0.583441 0.873242 0.378795 N\n0.416559 0.126759 0.878795 N\n0.916560 0.373242 0.878795 N\n0.083441 0.626759 0.378795 N\n",
"nsites": 16,
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],
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"formula_full": "Cr4 Ga4 N8",
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"spacegroup": 33
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{
"id": "jvasp-12091",
"created_at": "2022-09-04T14:36:38.227444Z",
"updated_at": "2022-09-04T14:36:38.227473Z",
"structure_string": "Au4 Se4 O14\n1.0\n4.000428 0.000000 0.000000\n0.000000 7.022152 0.000000\n0.000000 0.000000 11.579313\nAu Se O\n4 4 14\ndirect\n0.499864 0.193123 0.064695 Au\n0.499864 0.306876 0.564695 Au\n0.499864 0.693123 0.435304 Au\n0.499864 0.806876 0.935304 Au\n0.232127 0.106866 0.326707 Se\n0.232127 0.893134 0.673292 Se\n0.232127 0.393134 0.826707 Se\n0.232127 0.606865 0.173292 Se\n0.488393 0.965062 0.789411 O\n0.488393 0.034938 0.210588 O\n0.569617 0.839386 0.582679 O\n0.810479 0.500000 0.500000 O\n0.569617 0.339386 0.917320 O\n0.488393 0.465062 0.710588 O\n0.488393 0.534937 0.289411 O\n0.139960 0.377049 0.126466 O\n0.139960 0.622951 0.873533 O\n0.139960 0.122951 0.626466 O\n0.139960 0.877049 0.373534 O\n0.810479 0.000000 0.000000 O\n0.569617 0.660614 0.082680 O\n0.569617 0.160614 0.417320 O\n",
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"elements": [
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],
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"density": 6.7778020405702595,
"density_atomic": 0.06763370877068157,
"volume": 325.28158517216707,
"volume_molar": 8.904052238830541,
"formula_full": "Au4 Se4 O14",
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"spacegroup": 32
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{
"id": "jvasp-26750",
"created_at": "2022-09-04T14:38:28.225996Z",
"updated_at": "2022-09-04T14:38:28.226007Z",
"structure_string": "Zn4 Bi8 B8 O28\n1.0\n4.942165 0.000000 0.000000\n0.000000 10.896086 0.000000\n0.000000 0.000000 11.005410\nZn Bi B O\n4 8 8 28\ndirect\n0.069651 0.741158 0.242750 Zn\n0.069651 0.241158 0.257250 Zn\n0.069651 0.258843 0.757250 Zn\n0.069651 0.758843 0.742750 Zn\n0.583017 0.321990 0.027932 Bi\n0.579229 0.512715 0.315273 Bi\n0.579229 0.487285 0.684727 Bi\n0.583017 0.678010 0.972068 Bi\n0.579229 0.987286 0.815273 Bi\n0.583017 0.178010 0.527932 Bi\n0.583017 0.821990 0.472068 Bi\n0.579229 0.012715 0.184727 Bi\n0.126176 0.486179 0.127602 B\n0.078113 0.615981 0.521569 B\n0.078113 0.115981 0.978431 B\n0.126176 0.013822 0.627602 B\n0.126176 0.986179 0.372398 B\n0.078113 0.384019 0.478431 B\n0.126176 0.513822 0.872398 B\n0.078113 0.884019 0.021569 B\n0.268563 0.128212 0.674295 O\n0.336423 0.634272 0.483311 O\n0.336423 0.865729 0.983311 O\n0.336423 0.134271 0.016689 O\n0.249310 0.587830 0.201252 O\n0.249310 0.912171 0.701252 O\n0.336423 0.365729 0.516689 O\n0.738146 0.699819 0.328149 O\n0.249310 0.412171 0.798748 O\n0.830380 0.019768 0.639523 O\n0.738146 0.800182 0.828149 O\n0.830380 0.980233 0.360477 O\n0.268563 0.871789 0.325705 O\n0.925232 0.696891 0.585971 O\n0.925232 0.803109 0.085971 O\n0.738146 0.300181 0.671851 O\n0.218527 0.000000 0.500000 O\n0.830380 0.519768 0.860477 O\n0.249310 0.087830 0.298748 O\n0.830380 0.480232 0.139523 O\n0.954905 0.000000 0.000000 O\n0.738146 0.199819 0.171851 O\n0.268563 0.371789 0.174295 O\n0.925232 0.196891 0.914029 O\n0.218527 0.500000 0.000000 O\n0.954905 0.500000 0.500000 O\n0.925232 0.303109 0.414029 O\n0.268563 0.628212 0.825705 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "B-Bi-O-Zn",
"density": 6.9149896584182935,
"density_atomic": 0.08099295562762732,
"volume": 592.6441334069161,
"volume_molar": 7.435388316593057,
"formula_full": "Zn4 Bi8 B8 O28",
"formula_reduced": "ZnBi2B2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 32
},
{
"id": "jvasp-85971",
"created_at": "2022-09-04T14:35:41.678335Z",
"updated_at": "2022-09-04T14:35:41.678353Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.443643 0.000000 0.000000\n0.000000 5.754104 0.000000\n0.000000 0.000000 9.458390\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245928 0.000000 0.130013 Re\n0.745928 0.500000 0.869987 Re\n0.710351 0.500000 0.324173 Pb\n0.210351 0.000000 0.675827 Pb\n0.666544 0.000000 0.460676 Cl\n0.166544 0.500000 0.539324 Cl\n0.640071 0.245313 0.778044 O\n0.140071 0.745312 0.221956 O\n0.629001 0.500000 0.047386 O\n0.637343 0.000000 0.127650 O\n0.640071 0.754687 0.778044 O\n0.140071 0.254687 0.221956 O\n0.129001 0.000000 0.952614 O\n0.137344 0.500000 0.872350 O\n",
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"elements": [
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],
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"density": 6.768095308720218,
"density_atomic": 0.057888720490879786,
"volume": 241.8433138836721,
"volume_molar": 10.402960557659542,
"formula_full": "Re2 Pb2 Cl2 O8",
"formula_reduced": "RePbClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.530746698214286,
"spacegroup": 31
},
{
"id": "jvasp-48091",
"created_at": "2022-09-04T14:35:42.036314Z",
"updated_at": "2022-09-04T14:35:42.036341Z",
"structure_string": "Mn6 O6 F6\n1.0\n0.000000 4.712548 -0.000363\n3.036939 0.000000 0.000000\n0.000000 -0.001434 -14.030642\nMn O F\n6 6 6\ndirect\n0.030332 0.000000 0.000816 Mn\n0.894067 0.000000 0.668689 Mn\n0.041836 0.000000 0.333044 Mn\n0.458170 0.500000 0.833051 Mn\n0.469668 0.500000 0.500815 Mn\n0.605931 0.500000 0.168684 Mn\n0.195586 0.500000 0.933855 O\n0.304419 0.000000 0.433851 O\n0.643649 0.000000 0.566603 O\n0.768351 0.000000 0.231134 O\n0.856350 0.500000 0.066602 O\n0.731654 0.500000 0.731142 O\n0.823090 0.500000 0.395823 F\n0.676913 0.000000 0.895835 F\n0.231348 0.000000 0.764580 F\n0.376518 0.000000 0.105447 F\n0.123472 0.500000 0.605451 F\n0.268656 0.500000 0.264574 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.4623515368973745,
"density_atomic": 0.08964025899436068,
"volume": 200.80263267793984,
"volume_molar": 6.7181206609173865,
"formula_full": "Mn6 O6 F6",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.2221103412931036,
"spacegroup": 31
}
]
}