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{
"id": "jvasp-112857",
"created_at": "2022-09-04T14:38:44.527660Z",
"updated_at": "2022-09-04T14:38:44.527684Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.782543 -0.000000 0.000000\n0.000000 5.863287 0.000000\n-0.000000 -0.000000 10.104084\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 -0.000000 Li\n0.989897 0.250000 0.226056 Fe\n0.510102 0.250000 0.726056 Fe\n0.489897 0.750000 0.273944 Fe\n0.010103 0.750000 0.773944 Fe\n0.059501 0.250000 0.906952 Si\n0.440499 0.250000 0.406953 Si\n0.559501 0.750000 0.593047 Si\n0.940498 0.750000 0.093047 Si\n0.216147 0.033589 0.829929 O\n0.216147 0.466411 0.829929 O\n0.283852 0.033589 0.329929 O\n0.283852 0.466411 0.329929 O\n0.278868 0.750000 0.100202 O\n0.810023 0.750000 0.942510 O\n0.189976 0.250000 0.057490 O\n0.778868 0.250000 0.399798 O\n0.783852 0.533590 0.170071 O\n0.783852 0.966411 0.170071 O\n0.716147 0.533590 0.670071 O\n0.716147 0.966411 0.670071 O\n0.221132 0.750000 0.600202 O\n0.310024 0.250000 0.557490 O\n0.721131 0.250000 0.899798 O\n0.689976 0.750000 0.442510 O\n",
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],
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"volume": 283.3328853765542,
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"formula_full": "Li4 Fe4 Si4 O16",
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{
"id": "jvasp-112848",
"created_at": "2022-09-04T14:38:44.873635Z",
"updated_at": "2022-09-04T14:38:44.873661Z",
"structure_string": "Li4 Mn3 Nb2 Cu3 O16\n1.0\n5.812650 0.045363 0.216469\n-2.747493 5.132120 -0.014689\n-0.050221 -0.001415 9.688529\nLi Mn Nb Cu O\n4 3 2 3 16\ndirect\n0.341239 0.681674 0.904635 Li\n0.980218 0.992914 0.993731 Li\n0.995097 0.991059 0.485354 Li\n0.680833 0.327257 0.404117 Li\n0.655408 0.832701 0.221632 Mn\n0.830899 0.661910 0.714369 Mn\n0.826368 0.161778 0.716864 Mn\n0.317658 0.637705 0.488142 Nb\n0.657101 0.343862 0.994873 Nb\n0.337928 0.166155 0.714349 Cu\n0.164424 0.831074 0.212582 Cu\n0.162138 0.336931 0.207674 Cu\n0.315226 0.193395 0.066749 O\n0.823717 0.667576 0.098734 O\n0.685800 0.346337 0.615174 O\n0.532549 0.046306 0.834620 O\n0.557206 0.532198 0.841271 O\n0.680984 0.845821 0.608335 O\n0.551864 0.566469 0.355807 O\n0.044174 0.483939 0.359405 O\n0.159146 0.313143 0.599569 O\n0.987821 0.986696 0.805527 O\n0.988361 0.003373 0.296591 O\n0.348139 0.672361 0.120024 O\n0.967059 0.476286 0.828853 O\n0.140548 0.804983 0.587553 O\n0.489614 0.966093 0.342616 O\n0.778493 0.130307 0.088690 O\n",
"nsites": 28,
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"Mn",
"Nb",
"Cu",
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],
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"density": 4.71942487772171,
"density_atomic": 0.09645703450266743,
"volume": 290.2846862789016,
"volume_molar": 6.24334014729995,
"formula_full": "Li4 Mn3 Nb2 Cu3 O16",
"formula_reduced": "Li4Mn3Nb2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
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},
{
"id": "jvasp-120479",
"created_at": "2022-09-04T14:38:39.232183Z",
"updated_at": "2022-09-04T14:38:39.232210Z",
"structure_string": "K2 Dy6 F20\n1.0\n7.087053 -0.000000 4.091712\n2.362351 6.681738 4.091712\n-0.000000 -0.000000 8.183424\nK Dy F\n2 6 20\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.749999 K\n0.760159 0.239841 0.239841 Dy\n0.239840 0.760160 0.760159 Dy\n0.239840 0.760160 0.239840 Dy\n0.760159 0.239841 0.760159 Dy\n0.239841 0.239841 0.760159 Dy\n0.760159 0.760160 0.239840 Dy\n0.832539 0.167461 0.500000 F\n0.112223 0.112223 0.112223 F\n0.887776 0.887777 0.887776 F\n0.887777 0.336669 0.887776 F\n0.112223 0.663331 0.112223 F\n0.887776 0.887777 0.336668 F\n0.167460 0.832540 0.500000 F\n0.112223 0.112223 0.663331 F\n0.500000 0.500000 0.167460 F\n0.167460 0.500000 0.832539 F\n0.832539 0.500000 0.167460 F\n0.500000 0.167461 0.500000 F\n0.663331 0.112223 0.112223 F\n0.500000 0.832540 0.500000 F\n0.500000 0.167461 0.832539 F\n0.500000 0.832540 0.167460 F\n0.167460 0.500000 0.500000 F\n0.832539 0.500000 0.500000 F\n0.500000 0.500000 0.832539 F\n0.336669 0.887777 0.887776 F\n",
"nsites": 28,
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"elements": [
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],
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"volume": 387.51647986427423,
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"formula_full": "K2 Dy6 F20",
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{
"id": "jvasp-20842",
"created_at": "2022-09-04T14:38:36.513082Z",
"updated_at": "2022-09-04T14:38:36.513102Z",
"structure_string": "Be4 Al8 O16\n1.0\n4.461366 -0.000000 0.000000\n-0.000000 5.523769 0.000000\n0.000000 0.000000 9.484499\nBe Al O\n4 8 16\ndirect\n0.066654 0.250000 0.407322 Be\n0.933347 0.750000 0.592678 Be\n0.433346 0.250000 0.907322 Be\n0.566654 0.750000 0.092678 Be\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.505642 0.250000 0.227040 Al\n0.994359 0.250000 0.727040 Al\n0.494358 0.750000 0.772960 Al\n0.005642 0.750000 0.272960 Al\n0.212874 0.750000 0.090382 O\n0.259360 0.250000 0.066461 O\n0.759360 0.750000 0.433539 O\n0.287127 0.750000 0.590382 O\n0.787127 0.250000 0.909618 O\n0.712874 0.250000 0.409618 O\n0.743006 0.515849 0.163200 O\n0.256995 0.484151 0.836800 O\n0.243005 0.484151 0.336800 O\n0.256995 0.015849 0.836800 O\n0.743006 0.984151 0.163200 O\n0.243005 0.015849 0.336800 O\n0.240640 0.250000 0.566461 O\n0.756995 0.515849 0.663200 O\n0.756995 0.984151 0.663200 O\n0.740641 0.750000 0.933539 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density_atomic": 0.11979543659488218,
"volume": 233.73177473102675,
"volume_molar": 5.027020169695908,
"formula_full": "Be4 Al8 O16",
"formula_reduced": "BeAl2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-116566",
"created_at": "2022-09-04T14:38:44.003697Z",
"updated_at": "2022-09-04T14:38:44.003741Z",
"structure_string": "Yb4 Ga18 Co6\n1.0\n7.276332 -0.004038 0.000000\n-3.593404 6.327121 0.000000\n-0.000000 -0.000000 9.530784\nYb Ga Co\n4 18 6\ndirect\n0.331037 0.001100 0.250000 Yb\n0.998900 0.668962 0.750000 Yb\n0.668963 0.998900 0.750000 Yb\n0.001100 0.331037 0.250000 Yb\n0.665187 0.445708 0.250000 Ga\n0.554292 0.334813 0.750000 Ga\n0.334813 0.554291 0.750000 Ga\n0.445709 0.665187 0.250000 Ga\n0.881745 0.881744 0.250000 Ga\n0.118255 0.118255 0.750000 Ga\n0.334923 0.334923 0.438960 Ga\n0.665077 0.665077 0.561040 Ga\n0.334923 0.334923 0.061040 Ga\n0.002157 0.334130 0.568624 Ga\n0.665870 0.997842 0.431376 Ga\n0.002157 0.334130 0.931375 Ga\n0.665870 0.997842 0.068624 Ga\n0.997843 0.665869 0.431376 Ga\n0.334130 0.002157 0.568624 Ga\n0.997843 0.665869 0.068624 Ga\n0.334130 0.002157 0.931375 Ga\n0.665077 0.665077 0.938959 Ga\n0.671713 0.328287 -0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.328287 0.671713 -0.000000 Co\n0.328287 0.671713 0.500000 Co\n0.671713 0.328287 0.500000 Co\n",
"nsites": 28,
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],
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"volume": 438.6421612145371,
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"formula_full": "Yb4 Ga18 Co6",
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},
{
"id": "jvasp-113173",
"created_at": "2022-09-04T14:38:44.912687Z",
"updated_at": "2022-09-04T14:38:44.912707Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.250452 -0.080429 -0.000000\n0.748302 9.388261 -0.000001\n-0.000000 -0.000001 6.114365\nLi Mn P O\n4 4 4 16\ndirect\n0.169206 0.927938 0.640924 Li\n0.330792 0.572062 0.140924 Li\n0.669206 0.427938 0.859077 Li\n0.830792 0.072062 0.359076 Li\n0.222868 0.330518 0.609004 Mn\n0.277130 0.169482 0.109003 Mn\n0.722868 0.830518 0.890997 Mn\n0.777130 0.669482 0.390998 Mn\n0.260568 0.633432 0.651749 P\n0.239431 0.866568 0.151748 P\n0.760567 0.133432 0.848252 P\n0.739432 0.366568 0.348253 P\n0.485832 0.763560 0.165415 O\n0.492284 0.729192 0.646418 O\n0.507717 0.270808 0.353583 O\n0.785194 0.023355 0.660205 O\n0.261779 0.953305 0.938249 O\n0.214805 0.976644 0.339795 O\n0.285194 0.523355 0.839795 O\n0.992283 0.229192 0.853583 O\n0.985831 0.263560 0.334586 O\n0.014169 0.736440 0.665415 O\n0.714805 0.476644 0.160205 O\n0.761779 0.453305 0.561751 O\n0.738219 0.046695 0.061751 O\n0.007716 0.770808 0.146417 O\n0.238219 0.546695 0.438249 O\n0.514169 0.236440 0.834587 O\n",
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],
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"density_atomic": 0.0927886557579234,
"volume": 301.761026402293,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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"spacegroup": 14
},
{
"id": "jvasp-119003",
"created_at": "2022-09-04T14:38:32.326319Z",
"updated_at": "2022-09-04T14:38:32.326347Z",
"structure_string": "Li4 Nb3 Ni3 Te2 O16\n1.0\n6.075136 -0.078873 0.076096\n3.118806 5.214072 0.076096\n0.033874 0.018920 10.380062\nLi Nb Ni Te O\n4 3 3 2 16\ndirect\n0.665224 0.665223 0.901021 Li\n0.994103 0.994102 0.981743 Li\n0.994009 0.994008 0.501056 Li\n0.335393 0.335393 0.406413 Li\n0.843018 0.343983 0.219495 Nb\n0.343983 0.843017 0.219495 Nb\n0.181447 0.181447 0.731257 Nb\n0.657116 0.167750 0.715721 Ni\n0.167750 0.657116 0.715721 Ni\n0.828936 0.828935 0.210720 Ni\n0.670693 0.670692 0.518506 Te\n0.359965 0.359965 0.991649 Te\n0.144343 0.144343 0.100970 O\n0.685292 0.180040 0.088949 O\n0.324174 0.324174 0.602360 O\n0.013455 0.481729 0.835510 O\n0.481729 0.013456 0.835510 O\n0.834161 0.834160 0.603595 O\n0.482423 0.995506 0.323164 O\n0.507602 0.507602 0.321851 O\n0.331307 0.835798 0.603487 O\n0.002975 0.002975 0.800511 O\n0.994437 0.994436 0.314434 O\n0.661926 0.661925 0.101653 O\n0.484096 0.484096 0.847141 O\n0.835798 0.331307 0.603487 O\n0.995507 0.482422 0.323164 O\n0.180041 0.685291 0.088949 O\n",
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"volume": 331.33637105515896,
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"formula_full": "Li4 Nb3 Ni3 Te2 O16",
"formula_reduced": "Li4Nb3Ni3(TeO8)2",
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{
"id": "jvasp-54563",
"created_at": "2022-09-04T14:38:36.413234Z",
"updated_at": "2022-09-04T14:38:36.413259Z",
"structure_string": "Rb8 Se20\n1.0\n6.804190 0.000000 0.000000\n0.000000 7.170978 0.000000\n0.000000 0.000000 18.156440\nRb Se\n8 20\ndirect\n0.587414 0.241909 0.160488 Rb\n0.615187 0.414584 0.509450 Rb\n0.912586 0.758091 0.660488 Rb\n0.884813 0.585416 0.009450 Rb\n0.115187 0.085416 0.490550 Rb\n0.384813 0.914585 0.990550 Rb\n0.412586 0.741909 0.339512 Rb\n0.087414 0.258091 0.839512 Rb\n0.079964 0.756426 0.836775 Se\n0.752818 0.135675 0.348050 Se\n0.923430 0.639093 0.374690 Se\n0.420036 0.243575 0.336775 Se\n0.468333 0.128732 0.704801 Se\n0.747182 0.864326 0.848050 Se\n0.601118 0.920237 0.515395 Se\n0.920036 0.256426 0.663225 Se\n0.101118 0.579764 0.484605 Se\n0.076570 0.139093 0.125310 Se\n0.531667 0.628732 0.795199 Se\n0.579964 0.743575 0.163225 Se\n0.247182 0.635675 0.151950 Se\n0.252818 0.364326 0.651950 Se\n0.968333 0.371269 0.295199 Se\n0.031667 0.871269 0.204801 Se\n0.423430 0.860907 0.625310 Se\n0.898882 0.079764 0.015395 Se\n0.576570 0.360907 0.874690 Se\n0.398882 0.420236 0.984605 Se\n",
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"spacegroup": 19
},
{
"id": "jvasp-42466",
"created_at": "2022-09-04T14:38:31.388535Z",
"updated_at": "2022-09-04T14:38:31.388557Z",
"structure_string": "Li4 Fe3 Co3 Sn2 O16\n1.0\n5.753485 0.030634 -0.026297\n2.875918 4.983185 -0.023979\n0.056587 0.028446 9.519408\nLi Fe Co Sn O\n4 3 3 2 16\ndirect\n0.668379 0.668359 0.103627 Li\n0.000196 0.000178 0.005166 Li\n0.000424 0.000402 0.504487 Li\n0.335129 0.335106 0.607866 Li\n0.830707 0.830685 0.785154 Fe\n0.655399 0.175059 0.285250 Fe\n0.175078 0.655380 0.285250 Fe\n0.339088 0.831500 0.784725 Co\n0.168327 0.168307 0.285126 Co\n0.831521 0.339066 0.784725 Co\n0.666602 0.666581 0.507986 Sn\n0.331404 0.331382 0.004907 Sn\n0.154740 0.154717 0.897747 O\n0.687628 0.154148 0.894594 O\n0.331139 0.331119 0.391923 O\n0.032370 0.485750 0.169426 O\n0.485765 0.032351 0.169428 O\n0.843802 0.843785 0.394673 O\n0.515860 0.971134 0.668956 O\n0.516597 0.516575 0.668936 O\n0.313246 0.839536 0.395290 O\n-0.001749 -0.001767 0.193221 O\n0.999263 -0.000760 0.691839 O\n0.668273 0.668252 0.888512 O\n0.486221 0.486199 0.164503 O\n0.839561 0.313222 0.395290 O\n0.971156 0.515837 0.668955 O\n0.154167 0.687612 0.894593 O\n",
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],
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"formula_full": "Li4 Fe3 Co3 Sn2 O16",
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{
"id": "jvasp-116842",
"created_at": "2022-09-04T14:38:44.646551Z",
"updated_at": "2022-09-04T14:38:44.646572Z",
"structure_string": "Na12 Co4 O12\n1.0\n7.387111 -0.000319 0.000122\n0.000231 7.387219 -0.000223\n-0.000118 0.000125 7.387029\nNa Co O\n12 4 12\ndirect\n0.043182 0.043183 0.043177 Na\n0.204092 0.295910 0.704092 Na\n0.227601 0.727598 0.772394 Na\n0.272397 0.272400 0.272401 Na\n0.295903 0.704101 0.204096 Na\n0.456813 0.956834 0.543191 Na\n0.543179 0.456820 0.956819 Na\n0.704093 0.204094 0.295905 Na\n0.727602 0.772402 0.227605 Na\n0.772398 0.227599 0.727598 Na\n0.795901 0.795900 0.795906 Na\n0.956813 0.543171 0.456814 Na\n0.017846 0.517850 0.982154 Co\n0.482154 0.482156 0.482154 Co\n0.517846 0.982151 0.017849 Co\n0.982159 0.017843 0.517843 Co\n0.001297 0.227045 0.399880 O\n0.100139 0.998701 0.727042 O\n0.227049 0.399882 0.001303 O\n0.272937 0.600107 0.501294 O\n0.399883 0.001303 0.227057 O\n0.498697 0.772945 0.899888 O\n0.501300 0.272952 0.600125 O\n0.600134 0.501302 0.272949 O\n0.727052 0.100113 0.998696 O\n0.772945 0.899890 0.498709 O\n0.899876 0.498698 0.772946 O\n-0.001300 0.727059 0.100115 O\n",
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"volume_molar": 8.669983580887287,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.1688712,
"spacegroup": 198
},
{
"id": "jvasp-46733",
"created_at": "2022-09-04T14:38:31.757316Z",
"updated_at": "2022-09-04T14:38:31.757344Z",
"structure_string": "Li4 Mn1 Co3 P4 O16\n1.0\n0.000000 4.712473 -0.009603\n5.950077 0.000000 0.000000\n0.000000 0.013635 -10.254048\nLi Mn Co P O\n4 1 3 4 16\ndirect\n0.996432 0.250697 0.996317 Li\n0.996432 0.749304 0.996317 Li\n0.502465 0.747917 0.503364 Li\n0.502465 0.252084 0.503364 Li\n0.018688 0.000000 0.279389 Mn\n0.979767 0.500000 0.723134 Co\n0.519900 0.500000 0.219645 Co\n0.477071 0.000000 0.778173 Co\n0.085854 0.500000 0.408044 P\n0.419065 0.500000 0.905294 P\n0.576005 0.000000 0.089333 P\n0.920368 0.000000 0.597846 P\n0.225577 0.705339 0.336382 O\n0.245278 0.000000 0.597299 O\n0.251208 0.000000 0.090899 O\n0.283402 0.293386 0.832625 O\n0.283402 0.706615 0.832625 O\n0.289419 0.500000 0.044664 O\n0.707033 0.000000 0.950316 O\n0.784486 0.207288 0.669644 O\n0.709929 0.207072 0.161881 O\n0.744037 0.500000 0.904207 O\n0.760912 0.500000 0.404400 O\n0.784486 0.792712 0.669644 O\n0.225577 0.294661 0.336382 O\n0.791965 0.000000 0.458534 O\n0.709929 0.792928 0.161881 O\n0.208830 0.500000 0.548396 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O-P",
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"density_atomic": 0.09738507457186667,
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"volume_molar": 6.183843660309443,
"formula_full": "Li4 Mn1 Co3 P4 O16",
"formula_reduced": "Li4MnCo3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
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{
"id": "jvasp-57445",
"created_at": "2022-09-04T14:38:32.065194Z",
"updated_at": "2022-09-04T14:38:32.065223Z",
"structure_string": "Mn4 V4 Ag4 O16\n1.0\n5.377234 0.000000 0.000000\n-0.000000 6.757470 0.000000\n0.000000 0.000000 9.572377\nMn V Ag O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.978199 0.750000 0.678105 V\n0.478200 0.250000 0.821895 V\n0.021800 0.250000 0.321895 V\n0.521799 0.750000 0.178105 V\n0.503102 0.750000 0.847254 Ag\n0.003102 0.250000 0.652747 Ag\n0.496898 0.250000 0.152747 Ag\n0.996897 0.750000 0.347254 Ag\n0.684848 0.548338 0.113517 O\n0.184848 0.451662 0.386483 O\n0.684848 0.951662 0.113517 O\n0.184848 0.048338 0.386483 O\n0.315152 0.451662 0.886483 O\n0.815151 0.548338 0.613517 O\n0.211394 0.750000 0.116691 O\n0.437437 0.250000 0.635188 O\n0.788605 0.250000 0.883309 O\n0.288606 0.750000 0.616691 O\n0.562562 0.750000 0.364813 O\n0.062563 0.250000 0.135188 O\n0.815151 0.951662 0.613517 O\n0.937436 0.750000 0.864813 O\n0.711394 0.250000 0.383309 O\n0.315152 0.048338 0.886483 O\n",
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"elements": [
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],
"chemical_system": "Ag-Mn-O-V",
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"density_atomic": 0.08049986915022779,
"volume": 347.8266523358786,
"volume_molar": 7.480932358736585,
"formula_full": "Mn4 V4 Ag4 O16",
"formula_reduced": "MnVAgO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.675513243054187,
"spacegroup": 62
}
]
}