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{
"id": "jvasp-44630",
"created_at": "2022-09-04T14:37:29.005441Z",
"updated_at": "2022-09-04T14:37:29.005468Z",
"structure_string": "Li4 Mn1 V2 W1 O12\n1.0\n5.003295 0.005577 0.000615\n-0.003991 5.316627 -0.023144\n-0.008746 -0.591833 7.259160\nLi Mn V W O\n4 1 2 1 12\ndirect\n0.001898 0.425291 0.312996 Li\n0.493004 0.904029 0.773533 Li\n0.012392 0.430810 0.762118 Li\n0.493397 0.928473 0.310585 Li\n0.499217 0.486028 0.507784 Mn\n-0.001340 0.986211 0.514410 V\n0.497733 0.464202 0.005524 V\n0.003208 0.977798 0.008405 W\n0.681775 0.196716 0.925759 O\n0.809464 0.327698 0.543108 O\n0.183514 0.333143 0.051607 O\n0.617432 0.514612 0.229930 O\n0.386693 0.531087 0.746145 O\n0.120592 0.030214 0.746126 O\n0.193426 0.725202 0.433898 O\n0.323719 0.834622 0.054476 O\n0.868783 0.018242 0.240698 O\n0.296483 0.218448 0.431310 O\n0.820617 0.695942 0.924117 O\n0.697992 0.828851 0.548681 O\n",
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"formula_full": "Li4 Mn1 V2 W1 O12",
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{
"id": "jvasp-55631",
"created_at": "2022-09-04T14:37:15.484258Z",
"updated_at": "2022-09-04T14:37:15.484277Z",
"structure_string": "Bi8 O12\n1.0\n7.871271 0.000000 0.000000\n0.000000 7.871271 0.000000\n0.000000 -0.000000 5.617330\nBi O\n8 12\ndirect\n0.757687 0.478612 0.767936 Bi\n0.242312 0.521388 0.767936 Bi\n0.478612 0.242312 0.232064 Bi\n0.521388 0.757687 0.232064 Bi\n0.978612 0.257687 0.267936 Bi\n0.742312 0.978612 0.732064 Bi\n0.257687 0.021388 0.732064 Bi\n0.021388 0.742312 0.267936 Bi\n0.210892 0.187818 0.035512 O\n0.187818 0.789108 0.964488 O\n0.687818 0.710892 0.535512 O\n0.312182 0.289108 0.535512 O\n0.289108 0.687818 0.464488 O\n0.500000 0.000000 0.408096 O\n0.000000 0.500000 0.091904 O\n0.500000 0.000000 0.908096 O\n0.789108 0.812182 0.035512 O\n0.000000 0.500000 0.591904 O\n0.710892 0.312182 0.464488 O\n0.812182 0.210892 0.964488 O\n",
"nsites": 20,
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"spacegroup": 114
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{
"id": "jvasp-50996",
"created_at": "2022-09-04T14:37:14.020213Z",
"updated_at": "2022-09-04T14:37:14.020245Z",
"structure_string": "Nb4 H4 O12\n1.0\n6.702691 0.016072 -0.023783\n-2.192110 6.332626 0.030265\n-2.240159 -3.151836 5.421766\nNb H O\n4 4 12\ndirect\n0.023117 0.986642 0.473592 Nb\n0.494732 0.968262 0.981084 Nb\n0.556035 0.531457 0.512921 Nb\n0.992435 0.462911 0.977388 Nb\n0.839345 0.282633 0.458413 H\n0.208363 0.649399 0.457657 H\n0.476411 0.318629 0.772817 H\n0.247777 0.199161 0.043286 H\n0.613872 0.794408 0.803960 O\n0.393725 0.218715 0.177414 O\n0.702816 0.288760 0.970183 O\n0.315335 0.728292 0.023105 O\n0.351813 0.295527 0.617731 O\n0.224078 0.894199 0.680546 O\n0.222039 0.531531 0.330527 O\n0.813464 0.474002 0.670065 O\n0.004367 0.796397 0.189949 O\n0.821792 0.137055 0.327773 O\n0.723866 0.732943 0.418332 O\n0.045231 0.213500 0.820692 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.0867837491309975,
"volume": 230.45789332989744,
"volume_molar": 6.939249364428538,
"formula_full": "Nb4 H4 O12",
"formula_reduced": "NbHO3",
"formula_anonymous": "ABC3",
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"spacegroup": 1
},
{
"id": "jvasp-56828",
"created_at": "2022-09-04T14:37:28.830263Z",
"updated_at": "2022-09-04T14:37:28.830288Z",
"structure_string": "K4 Mn4 Cl12\n1.0\n3.855680 0.000000 0.000000\n0.000000 8.708818 0.000000\n0.000000 0.000000 14.276347\nK Mn Cl\n4 4 12\ndirect\n0.750000 0.068710 0.675320 K\n0.250000 0.431290 0.175320 K\n0.250000 0.931290 0.324680 K\n0.750000 0.568710 0.824680 K\n0.250000 0.666622 0.556129 Mn\n0.250000 0.166621 0.943871 Mn\n0.750000 0.833379 0.056129 Mn\n0.750000 0.333379 0.443871 Mn\n0.250000 0.284810 0.791370 Cl\n0.750000 0.828878 0.493218 Cl\n0.750000 0.715190 0.208630 Cl\n0.250000 0.522326 0.398649 Cl\n0.750000 0.477674 0.601351 Cl\n0.250000 0.171123 0.506782 Cl\n0.750000 0.215190 0.291370 Cl\n0.750000 0.977674 0.898649 Cl\n0.750000 0.328878 0.006782 Cl\n0.250000 0.022326 0.101351 Cl\n0.250000 0.784810 0.708630 Cl\n0.250000 0.671123 0.993218 Cl\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.7766390372793253,
"density_atomic": 0.041720807257238215,
"volume": 479.3771097641013,
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"formula_full": "K4 Mn4 Cl12",
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"spacegroup": 62
},
{
"id": "jvasp-46541",
"created_at": "2022-09-04T14:37:28.923239Z",
"updated_at": "2022-09-04T14:37:28.923261Z",
"structure_string": "Mn2 P4 O14\n1.0\n0.000000 4.810494 0.000012\n12.370946 0.000000 0.000000\n0.000000 -2.405209 -4.166022\nMn P O\n2 4 14\ndirect\n0.000016 0.989418 0.000026 Mn\n0.999983 0.489418 0.999974 Mn\n0.333317 0.366807 0.666636 P\n0.333346 0.112030 0.666686 P\n0.666682 0.866807 0.333365 P\n0.666653 0.612030 0.333314 P\n0.666640 0.739418 0.333326 O\n0.949579 0.899697 0.659391 O\n0.949543 0.579133 0.659340 O\n0.709800 0.579136 0.050434 O\n0.290185 0.399707 0.949524 O\n0.709814 0.899707 0.050476 O\n0.050420 0.399697 0.340609 O\n0.050456 0.079133 0.340660 O\n0.340670 0.899713 0.290247 O\n0.333359 0.239418 0.666674 O\n0.659329 0.399713 0.709753 O\n0.659368 0.079128 0.709826 O\n0.290199 0.079136 0.949566 O\n0.340631 0.579128 0.290174 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.066027271771344,
"density_atomic": 0.08067082039773446,
"volume": 247.92111821093707,
"volume_molar": 7.465079356214311,
"formula_full": "Mn2 P4 O14",
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"formula_anonymous": "AB2C7",
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"spacegroup": 176
},
{
"id": "jvasp-49693",
"created_at": "2022-09-04T14:37:14.194706Z",
"updated_at": "2022-09-04T14:37:14.194722Z",
"structure_string": "Al4 Fe4 O12\n1.0\n4.852496 -0.000497 -0.000833\n0.000454 4.926671 -0.001774\n0.001159 0.002623 7.258385\nAl Fe O\n4 4 12\ndirect\n0.005165 0.040011 0.749893 Al\n0.505173 0.459996 0.249897 Al\n0.494827 0.540002 0.750104 Al\n0.994835 0.959988 0.250109 Al\n-0.000000 0.500000 0.500001 Fe\n0.500001 -0.000001 0.500001 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.360146 0.897058 0.749973 O\n0.860145 0.602940 0.249972 O\n0.333057 0.670327 0.075010 O\n0.833011 0.829644 0.924792 O\n0.166935 0.170323 0.424997 O\n0.833066 0.829676 0.575004 O\n0.666943 0.329671 0.924991 O\n0.166989 0.170355 0.075209 O\n0.639854 0.102941 0.250029 O\n0.333009 0.670357 0.424795 O\n0.666991 0.329642 0.575206 O\n0.139855 0.397059 0.750030 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.007721225528681,
"density_atomic": 0.11525802550846875,
"volume": 173.52370832112226,
"volume_molar": 5.224920983534907,
"formula_full": "Al4 Fe4 O12",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-58326",
"created_at": "2022-09-04T14:37:33.588043Z",
"updated_at": "2022-09-04T14:37:33.588059Z",
"structure_string": "Li2 Al2 Si4 O12\n1.0\n5.086563 0.016106 1.369840\n1.507454 6.155196 0.793730\n0.020708 0.017262 6.386559\nLi Al Si O\n2 2 4 12\ndirect\n0.750000 0.271476 0.728524 Li\n0.249999 0.728525 0.271476 Li\n0.250000 0.092405 0.907595 Al\n0.749999 0.907596 0.092405 Al\n0.260054 0.612237 0.800306 Si\n0.239946 0.199695 0.387763 Si\n0.739945 0.387764 0.199694 Si\n0.760053 0.800306 0.612237 Si\n0.857428 0.192607 0.025481 O\n0.142571 0.807394 0.974519 O\n0.357429 0.025481 0.192607 O\n0.798990 0.903088 0.366707 O\n0.701008 0.633294 0.096913 O\n0.298991 0.366707 0.903087 O\n0.567953 0.625552 0.662939 O\n0.067953 0.662939 0.625552 O\n0.432046 0.374449 0.337062 O\n0.932046 0.337062 0.374449 O\n0.201009 0.096913 0.633293 O\n0.642570 0.974520 0.807394 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.10020441484817762,
"volume": 199.59200430742032,
"volume_molar": 6.009855722549058,
"formula_full": "Li2 Al2 Si4 O12",
"formula_reduced": "LiAl(SiO3)2",
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"spacegroup": 15
},
{
"id": "jvasp-57587",
"created_at": "2022-09-04T14:37:28.207384Z",
"updated_at": "2022-09-04T14:37:28.207410Z",
"structure_string": "Na6 Fe2 F12\n1.0\n0.000000 5.418220 -0.005819\n5.679893 0.000000 0.000000\n0.000000 -0.046124 -7.805712\nNa Fe F\n6 2 12\ndirect\n0.769529 0.076062 0.497264 Na\n0.230472 0.576062 0.502736 Na\n0.730504 0.948347 0.002707 Na\n0.269496 0.448347 0.997292 Na\n0.749991 0.512212 0.250009 Na\n0.250009 0.012212 0.749991 Na\n0.250019 0.012195 0.249994 Fe\n0.749981 0.512195 0.750006 Fe\n0.366476 0.962876 0.474562 F\n0.633524 0.462876 0.525438 F\n0.915409 0.788355 0.681872 F\n0.084591 0.288355 0.318128 F\n0.866446 0.561503 0.974573 F\n0.584564 0.236051 0.818153 F\n0.032246 0.335567 0.696609 F\n0.967755 0.835567 0.303391 F\n0.467721 0.688828 0.803392 F\n0.415437 0.736051 0.181847 F\n0.133555 0.061503 0.025427 F\n0.532280 0.188828 0.196608 F\n",
"nsites": 20,
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],
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"volume": 240.22160757669357,
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"formula_full": "Na6 Fe2 F12",
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"spacegroup": 14
},
{
"id": "jvasp-50481",
"created_at": "2022-09-04T14:37:14.425482Z",
"updated_at": "2022-09-04T14:37:14.425508Z",
"structure_string": "Er4 Al4 O12\n1.0\n5.158439 -0.000000 0.000000\n-0.000000 5.363270 0.000000\n0.000000 0.000000 7.379195\nEr Al O\n4 4 12\ndirect\n0.014646 0.940454 0.750000 Er\n0.485355 0.440454 0.750000 Er\n0.514646 0.559546 0.250000 Er\n0.985355 0.059546 0.250000 Er\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.798456 0.797204 0.048470 O\n0.701545 0.297204 0.451530 O\n0.701545 0.297204 0.048470 O\n0.592785 0.026583 0.750000 O\n0.407215 0.973417 0.250000 O\n0.201544 0.202796 0.548470 O\n0.298456 0.702796 0.951530 O\n0.201544 0.202796 0.951530 O\n0.798456 0.797204 0.451530 O\n0.092785 0.473417 0.250000 O\n0.298456 0.702796 0.548470 O\n0.907215 0.526583 0.750000 O\n",
"nsites": 20,
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},
{
"id": "jvasp-39990",
"created_at": "2022-09-04T14:37:28.386246Z",
"updated_at": "2022-09-04T14:37:28.386266Z",
"structure_string": "Cu2 H12 Br2 N4\n1.0\n-2.430667 0.000024 5.176654\n6.827289 -0.000126 0.152849\n3.413528 6.324428 0.076399\nCu H Br N\n2 12 2 4\ndirect\n-0.000023 -0.000008 -0.000036 Cu\n0.499977 -0.000044 0.000035 Cu\n0.212996 0.825218 0.770508 H\n0.286999 0.404254 0.770503 H\n0.513614 0.860519 0.743481 H\n0.986401 0.396013 0.743481 H\n0.411963 0.092028 0.617617 H\n0.088027 0.290396 0.617571 H\n0.911974 0.709655 0.382381 H\n0.013620 0.604015 0.256503 H\n0.486405 0.139494 0.256532 H\n0.713001 0.595736 0.229485 H\n0.787004 0.174761 0.229504 H\n0.588036 0.907976 0.382428 H\n0.250008 0.365908 0.268183 Br\n0.750001 0.634082 0.731816 Br\n0.098166 0.302485 0.757174 N\n0.598171 0.059662 0.242832 N\n0.901830 0.697532 0.242793 N\n0.401825 0.940322 0.757198 N\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08854528933044621,
"volume": 225.87311139004905,
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"formula_full": "Cu2 H12 Br2 N4",
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"spacegroup": 15
},
{
"id": "jvasp-19472",
"created_at": "2022-09-04T14:37:14.431911Z",
"updated_at": "2022-09-04T14:37:14.431936Z",
"structure_string": "Ca4 Fe4 O12\n1.0\n5.282564 0.000000 0.000000\n-0.000000 5.319242 0.000000\n0.000000 0.000000 7.481903\nCa Fe O\n4 4 12\ndirect\n0.993193 0.037837 0.250000 Ca\n0.493193 0.462163 0.750000 Ca\n0.506806 0.537837 0.250000 Ca\n0.006807 0.962163 0.750000 Ca\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.213339 0.213826 0.966542 O\n0.713339 0.286173 0.033457 O\n0.286661 0.713826 0.966542 O\n0.786660 0.786173 0.033457 O\n0.213339 0.213826 0.533457 O\n0.435818 0.990518 0.250000 O\n0.064182 0.490518 0.250000 O\n0.564182 0.009482 0.750000 O\n0.286661 0.713826 0.533457 O\n0.935817 0.509482 0.750000 O\n0.713339 0.286173 0.466543 O\n0.786660 0.786173 0.466543 O\n",
"nsites": 20,
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],
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"volume": 210.23576034440245,
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"formula_full": "Ca4 Fe4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-58219",
"created_at": "2022-09-04T14:37:33.532721Z",
"updated_at": "2022-09-04T14:37:33.532745Z",
"structure_string": "Ni8 O12\n1.0\n2.888492 0.000000 0.000000\n-1.444246 4.741708 0.000000\n0.000000 0.000000 14.390732\nNi O\n8 12\ndirect\n0.863728 0.727460 0.047086 Ni\n0.136268 0.272539 0.952913 Ni\n0.863728 0.727460 0.452914 Ni\n0.136268 0.272539 0.547086 Ni\n0.411449 0.822899 0.641244 Ni\n0.588549 0.177101 0.358757 Ni\n0.588549 0.177101 0.141243 Ni\n0.411449 0.822899 0.858756 Ni\n0.779218 0.558442 0.575685 O\n0.220779 0.441560 0.424314 O\n0.220779 0.441560 0.075686 O\n0.779218 0.558442 0.924314 O\n0.035943 0.071888 0.655260 O\n0.499999 0.000000 0.000000 O\n0.964055 0.928112 0.155260 O\n0.035943 0.071888 0.844741 O\n0.325449 0.650900 0.750000 O\n0.499999 0.000000 0.500000 O\n0.964055 0.928112 0.344740 O\n0.674547 0.349100 0.250000 O\n",
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],
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"density": 5.573350369302504,
"density_atomic": 0.10147081186424552,
"volume": 197.10101488847204,
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"formula_full": "Ni8 O12",
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"formula_anonymous": "A2B3",
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"spacegroup": 63
}
]
}