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{
"id": "jvasp-98245",
"created_at": "2022-09-04T14:36:11.670833Z",
"updated_at": "2022-09-04T14:36:11.670850Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n7.852883 0.000000 -1.134879\n0.000000 9.421543 0.000000\n-0.163337 0.000000 12.305734\nSb S Br F\n4 4 12 24\ndirect\n0.198966 0.270113 0.569104 Sb\n0.198966 0.229887 0.069104 Sb\n0.801033 0.770113 0.930895 Sb\n0.801033 0.729887 0.430896 Sb\n0.200331 0.805586 0.207992 S\n0.200331 0.694413 0.707991 S\n0.799668 0.194413 0.792008 S\n0.799668 0.305586 0.292008 S\n0.425827 0.687327 0.622703 Br\n0.726672 0.060176 0.645205 Br\n0.795352 0.088505 0.228410 Br\n0.795352 0.411495 0.728410 Br\n0.574172 0.312673 0.377296 Br\n0.204647 0.911495 0.771590 Br\n0.273327 0.939824 0.354795 Br\n0.204647 0.588505 0.271590 Br\n0.574172 0.187327 0.877296 Br\n0.726673 0.439824 0.145205 Br\n0.425828 0.812673 0.122703 Br\n0.273327 0.560176 0.854794 Br\n0.135589 0.295055 0.205338 F\n-0.016508 0.206180 0.491365 F\n0.105459 0.046963 0.094198 F\n0.016507 0.793820 0.508635 F\n-0.016508 0.293820 0.991365 F\n0.864411 0.704945 0.794661 F\n0.701412 0.911849 0.455488 F\n0.582660 0.669310 0.356874 F\n0.258559 0.161450 0.932095 F\n0.864411 0.795055 0.294661 F\n0.417339 0.330690 0.643126 F\n0.417339 0.169310 0.143126 F\n0.701412 0.588151 0.955488 F\n0.741440 0.661450 0.567904 F\n0.582660 0.830690 0.856873 F\n0.298588 0.411849 0.044512 F\n0.298588 0.088151 0.544512 F\n0.016507 0.706180 0.008635 F\n0.741440 0.838549 0.067904 F\n0.894541 0.546963 0.405802 F\n0.105459 0.453037 0.594198 F\n0.894540 0.953037 0.905802 F\n0.258559 0.338549 0.432095 F\n0.135588 0.204945 0.705338 F\n",
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],
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"volume": 908.7089680086772,
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"formula_full": "Sb4 S4 Br12 F24",
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{
"id": "jvasp-117250",
"created_at": "2022-09-04T14:38:49.910304Z",
"updated_at": "2022-09-04T14:38:49.910320Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n6.785507 -0.000378 -0.252883\n-0.205939 6.648975 -0.338540\n-0.024311 0.004792 6.616460\nSr Co Ru O\n6 2 2 12\ndirect\n0.610148 0.882649 0.250998 Sr\n0.888137 0.247631 0.613347 Sr\n0.246787 0.616800 0.881661 Sr\n0.111857 0.752364 0.386652 Sr\n0.753212 0.383200 0.118338 Sr\n0.389853 0.117348 0.749004 Sr\n0.733172 0.734415 0.759765 Co\n0.266835 0.265583 0.240235 Co\n0.499995 0.500002 0.500002 Ru\n0.000001 0.000000 -0.000000 Ru\n0.939712 0.078474 0.282107 O\n0.592167 0.463643 0.792596 O\n0.785951 0.599250 0.472303 O\n0.453261 0.785245 0.590511 O\n0.715957 0.028074 0.898759 O\n0.546740 0.214761 0.409486 O\n0.060290 0.921521 0.717893 O\n0.407828 0.536366 0.207408 O\n0.214048 0.400746 0.527698 O\n0.094018 0.288334 0.969952 O\n0.905989 0.711664 0.030057 O\n0.284046 0.971928 0.101232 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
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"density": 5.773113545228215,
"density_atomic": 0.07370616832348575,
"volume": 298.48248118726195,
"volume_molar": 8.170470527744287,
"formula_full": "Sr6 Co2 Ru2 O12",
"formula_reduced": "Sr3CoRuO6",
"formula_anonymous": "ABC3D6",
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},
{
"id": "jvasp-121322",
"created_at": "2022-09-04T14:38:54.073910Z",
"updated_at": "2022-09-04T14:38:54.073936Z",
"structure_string": "Ba6 U2 Ag2 S12\n1.0\n8.471208 0.004042 -0.395119\n-0.414166 8.461078 -0.395119\n0.003847 0.004042 8.480416\nBa U Ag S\n6 2 2 12\ndirect\n0.375455 0.124545 0.750000 Ba\n0.750000 0.375455 0.124545 Ba\n0.124545 0.750000 0.375455 Ba\n0.250000 0.624545 0.875455 Ba\n0.875455 0.250000 0.624545 Ba\n0.624545 0.875455 0.250000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.951617 0.083832 0.295309 S\n0.583832 0.451617 0.795309 S\n0.451617 0.795309 0.583832 S\n0.795309 0.583832 0.451617 S\n0.916168 0.704691 0.048383 S\n0.204692 0.416168 0.548383 S\n0.048383 0.916168 0.704692 S\n0.416168 0.548383 0.204691 S\n0.548383 0.204691 0.416168 S\n0.295308 0.951617 0.083832 S\n0.704692 0.048383 0.916169 S\n0.083832 0.295308 0.951618 S\n",
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{
"id": "jvasp-55735",
"created_at": "2022-09-04T14:38:33.342446Z",
"updated_at": "2022-09-04T14:38:33.342474Z",
"structure_string": "H12 Os1 N5 Cl3 O1\n1.0\n6.173289 0.034936 -2.653293\n-3.504761 5.556220 -1.412713\n0.022037 -0.034936 6.719299\nH Os N Cl O\n12 1 5 3 1\ndirect\n0.465277 0.132592 0.132592 H\n0.160190 0.394045 0.910763 H\n0.839811 0.750574 0.233857 H\n0.516718 0.910763 0.750574 H\n0.160190 0.910763 0.394046 H\n0.839811 0.233856 0.750574 H\n0.483283 0.233856 0.394046 H\n0.516718 0.750573 0.910764 H\n0.534723 0.667315 0.667316 H\n0.000000 0.667315 0.132592 H\n0.000000 0.132591 0.667315 H\n0.483283 0.394046 0.233857 H\n0.000000 0.029671 0.029671 Os\n0.000000 0.238108 0.238108 N\n0.591536 0.812595 0.812596 N\n0.000000 0.812595 0.221059 N\n0.000000 0.221058 0.812595 N\n0.408464 0.221059 0.221059 N\n0.000000 0.751146 0.751147 Cl\n0.500000 0.750702 0.250702 Cl\n0.500000 0.250701 0.750702 Cl\n0.000000 0.378869 0.378869 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.09524224502390874,
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"formula_full": "H12 Os1 N5 Cl3 O1",
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{
"id": "jvasp-95217",
"created_at": "2022-09-04T14:36:08.557142Z",
"updated_at": "2022-09-04T14:36:08.557175Z",
"structure_string": "Sm2 P6 H10 N2 O20\n1.0\n6.740408 -0.006007 -1.952311\n0.432620 7.412984 -2.207213\n-0.039459 -0.020373 8.634931\nSm P H N O\n2 6 10 2 20\ndirect\n0.772244 0.369177 0.007783 Sm\n0.227756 0.630823 0.992218 Sm\n0.671027 0.694271 0.841919 P\n0.328973 0.305729 0.158081 P\n0.854971 0.965072 0.140068 P\n0.145029 0.034928 0.859932 P\n0.672236 0.772089 0.313205 P\n0.327765 0.227910 0.686796 P\n0.344032 0.694321 0.539443 H\n0.655968 0.305678 0.460557 H\n0.148001 0.602292 0.373855 H\n0.851999 0.397707 0.626145 H\n0.687540 0.802542 0.578977 H\n0.806529 0.181681 0.585111 H\n0.312461 0.197457 0.421023 H\n0.894759 0.251576 0.450051 H\n0.193472 0.818318 0.414890 H\n0.105241 0.748424 0.549949 H\n0.197450 0.714884 0.470009 N\n0.802550 0.285115 0.529992 N\n0.747688 0.855074 0.507533 O\n0.198381 0.392541 0.745680 O\n0.801619 0.607459 0.254320 O\n0.450438 0.753867 0.256250 O\n0.549562 0.246132 0.743750 O\n0.279577 0.061286 0.747767 O\n0.720423 0.938714 0.252233 O\n0.131807 0.834287 0.823011 O\n0.868193 0.165713 0.176989 O\n0.043930 0.849026 0.162892 O\n0.277903 0.099014 0.049650 O\n0.722098 0.900985 0.950350 O\n0.134227 0.425766 0.129910 O\n0.865773 0.574233 0.870091 O\n0.465654 0.368060 0.076730 O\n0.534346 0.631940 0.923270 O\n0.413529 0.296601 0.336580 O\n0.586471 0.703399 0.663420 O\n0.956070 0.150973 0.837109 O\n0.252312 0.144925 0.492467 O\n",
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"formula_full": "Sm2 P6 H10 N2 O20",
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{
"id": "jvasp-95739",
"created_at": "2022-09-04T14:36:03.739930Z",
"updated_at": "2022-09-04T14:36:03.739960Z",
"structure_string": "Li12 Al4 Si4 O20\n1.0\n5.347184 0.000000 0.000000\n0.000000 15.540792 0.000000\n0.000000 0.000000 4.822269\nLi Al Si O\n12 4 4 20\ndirect\n0.172924 0.696714 0.897669 Li\n0.170947 0.095799 0.897046 Li\n0.829053 0.904201 0.397045 Li\n0.329053 0.595799 0.397045 Li\n0.663611 0.995391 0.894667 Li\n0.336388 0.004609 0.394667 Li\n0.670946 0.404201 0.897046 Li\n0.163611 0.504608 0.894667 Li\n0.672924 0.803286 0.897669 Li\n0.327076 0.196714 0.397669 Li\n0.827075 0.303286 0.397669 Li\n0.836388 0.495391 0.394667 Li\n0.330541 0.800051 0.398516 Al\n0.830541 0.699949 0.398516 Al\n0.169458 0.300051 0.898516 Al\n0.669458 0.199949 0.898516 Al\n0.834203 0.097680 0.394862 Si\n0.165796 0.902320 0.894862 Si\n0.665796 0.597680 0.894862 Si\n0.334203 0.402320 0.394862 Si\n0.350762 0.208843 0.806901 O\n0.649238 0.791157 0.306901 O\n0.189378 0.891649 0.240906 O\n0.810621 0.108350 0.740907 O\n0.310621 0.391650 0.740907 O\n0.689378 0.608350 0.240906 O\n0.313332 0.813644 0.768445 O\n0.686667 0.186356 0.268444 O\n0.186667 0.313644 0.268444 O\n0.813332 0.686356 0.768445 O\n0.125363 0.102331 0.300011 O\n0.625363 0.397669 0.300011 O\n0.374637 0.602331 0.800011 O\n0.313833 0.987905 0.796479 O\n0.686167 0.012095 0.296479 O\n0.186167 0.487905 0.296479 O\n0.813832 0.512095 0.796479 O\n0.850761 0.291157 0.806901 O\n0.874636 0.897669 0.800011 O\n0.149238 0.708843 0.306901 O\n",
"nsites": 40,
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],
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"formula_full": "Li12 Al4 Si4 O20",
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},
{
"id": "jvasp-47760",
"created_at": "2022-09-04T14:35:44.264300Z",
"updated_at": "2022-09-04T14:35:44.264325Z",
"structure_string": "Li6 Cr2 Si2 O10\n1.0\n5.029105 0.013863 0.005660\n1.620660 5.457082 -0.003010\n1.497587 1.083066 5.913097\nLi Cr Si O\n6 2 2 10\ndirect\n0.508147 0.247001 0.996175 Li\n0.306001 0.446060 0.398208 Li\n0.314869 0.947784 0.394776 Li\n0.685130 0.052216 0.605225 Li\n0.693999 0.553940 0.601793 Li\n0.491852 0.752998 0.003826 Li\n0.899742 0.345522 0.214728 Cr\n0.100258 0.654477 0.785273 Cr\n0.102666 0.151497 0.784512 Si\n0.897334 0.848502 0.215488 Si\n0.355266 0.333747 0.717694 O\n0.642077 0.122977 0.284768 O\n0.644733 0.666253 0.282307 O\n0.159723 0.045518 0.093973 O\n0.002092 0.756151 0.477293 O\n0.161746 0.576234 0.105682 O\n0.838253 0.423766 0.894319 O\n0.997907 0.243849 0.522708 O\n0.840276 0.954481 0.906027 O\n0.357922 0.877022 0.715233 O\n",
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],
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"volume": 162.12760412758658,
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"formula_full": "Li6 Cr2 Si2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-51702",
"created_at": "2022-09-04T14:38:28.101020Z",
"updated_at": "2022-09-04T14:38:28.101042Z",
"structure_string": "Ba2 H10 Br2 O6\n1.0\n4.596794 0.000000 -0.000000\n0.000000 4.596794 -0.000000\n0.000000 -0.000000 11.729607\nBa H Br O\n2 10 2 6\ndirect\n0.500000 0.000000 0.808873 Ba\n0.000000 0.500000 0.191128 Ba\n0.500000 0.000000 0.518479 H\n0.000000 0.500000 0.481521 H\n0.500000 0.319389 0.379276 H\n0.180611 0.000000 0.379276 H\n0.500000 0.680610 0.379276 H\n0.000000 0.819389 0.620724 H\n0.000000 0.180611 0.620724 H\n0.319389 0.500000 0.620724 H\n0.680610 0.500000 0.620724 H\n0.819389 0.000000 0.379276 H\n0.000000 0.500000 0.902754 Br\n0.500000 0.000000 0.097246 Br\n0.000000 0.500000 0.564555 O\n0.500000 0.500000 0.671298 O\n0.000000 0.000000 0.671298 O\n0.000000 0.000000 0.328702 O\n0.500000 0.500000 0.328702 O\n0.500000 0.000000 0.435446 O\n",
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"volume": 247.85263757762846,
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"formula_full": "Ba2 H10 Br2 O6",
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{
"id": "jvasp-52841",
"created_at": "2022-09-04T14:36:37.125411Z",
"updated_at": "2022-09-04T14:36:37.125438Z",
"structure_string": "Na2 H6 S2 O10\n1.0\n3.369743 3.873931 -1.947130\n-3.369743 3.873931 1.947130\n-0.038891 0.000000 8.163178\nNa H S O\n2 6 2 10\ndirect\n0.948420 0.496464 0.491771 Na\n0.503535 0.051580 0.991771 Na\n0.303088 0.597284 0.780343 H\n0.402716 0.696912 0.280343 H\n0.495723 0.528869 0.695130 H\n0.471131 0.504277 0.195130 H\n0.822907 0.591537 0.002184 H\n0.408463 0.177093 0.502184 H\n0.126038 0.137416 0.244790 S\n0.862583 0.873962 0.744790 S\n0.355005 0.462141 0.740768 O\n0.775365 0.687047 0.653099 O\n0.312953 0.224635 0.153099 O\n0.717991 0.141306 0.629014 O\n0.858693 0.282009 0.129013 O\n0.777750 0.789495 0.922039 O\n0.210505 0.222250 0.422039 O\n0.146967 0.870891 0.813862 O\n0.129109 0.853033 0.313862 O\n0.537858 0.644995 0.240768 O\n",
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{
"id": "jvasp-117453",
"created_at": "2022-09-04T14:38:39.384888Z",
"updated_at": "2022-09-04T14:38:39.384911Z",
"structure_string": "Li6 V2 Si2 O10\n1.0\n4.893086 0.010804 1.223578\n1.326068 5.439422 1.412830\n0.012683 0.027984 6.184203\nLi V Si O\n6 2 2 10\ndirect\n0.514542 0.240013 0.995013 Li\n0.310619 0.446841 0.397450 Li\n0.319758 0.948064 0.392904 Li\n0.680243 0.051934 0.607096 Li\n0.689382 0.553157 0.602550 Li\n0.485460 0.759985 0.004987 Li\n0.905400 0.352569 0.207532 V\n0.094601 0.647429 0.792468 V\n0.102294 0.146618 0.782598 Si\n0.897707 0.853380 0.217402 Si\n0.351186 0.329480 0.718911 O\n0.645629 0.121217 0.286084 O\n0.648816 0.670519 0.281089 O\n0.160628 0.044152 0.093710 O\n0.001019 0.756514 0.483079 O\n0.167801 0.584702 0.111651 O\n0.832200 0.415297 0.888349 O\n0.998983 0.243485 0.516921 O\n0.839373 0.955846 0.906290 O\n0.354372 0.878781 0.713915 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.635887255480417,
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"volume": 164.27515405526503,
"volume_molar": 4.9464405054574545,
"formula_full": "Li6 V2 Si2 O10",
"formula_reduced": "Li3VSiO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 2
},
{
"id": "jvasp-117124",
"created_at": "2022-09-04T14:38:48.066486Z",
"updated_at": "2022-09-04T14:38:48.066514Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.842634 -0.004521 0.019026\n-1.404443 6.064942 -1.180153\n-0.064321 0.010154 9.558238\nLi Mn Co O\n6 2 2 10\ndirect\n0.098079 0.196061 0.304047 Li\n0.909015 0.817604 0.701566 Li\n0.508251 0.016197 0.513670 Li\n0.286954 0.573471 0.891061 Li\n0.699849 0.399844 0.091305 Li\n0.599368 0.198470 0.793240 Li\n0.003101 0.006455 0.995533 Mn\n0.801682 0.603487 0.400945 Mn\n0.199000 0.397610 0.605695 Co\n0.398251 0.796979 0.199120 Co\n0.858534 0.717617 0.064239 O\n0.538605 0.077482 0.140938 O\n0.342277 0.684389 0.536385 O\n0.939691 0.879914 0.336113 O\n0.747538 0.494660 0.731898 O\n0.139964 0.280086 0.958296 O\n0.662499 0.324646 0.459467 O\n0.451259 0.902794 0.868995 O\n0.058214 0.116106 0.645007 O\n0.257867 0.516119 0.262486 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.327331964393376,
"density_atomic": 0.12138269923742546,
"volume": 164.7681269707131,
"volume_molar": 4.961284266895933,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.404603564137931,
"spacegroup": 8
},
{
"id": "jvasp-120610",
"created_at": "2022-09-04T14:38:47.743198Z",
"updated_at": "2022-09-04T14:38:47.743221Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.648586 0.000716 1.589415\n0.324983 4.707778 1.616331\n0.030236 0.004018 7.504356\nLi Mn Co O\n6 2 2 10\ndirect\n0.299855 0.509069 0.893226 Li\n0.489009 0.502548 0.498492 Li\n0.916645 0.510182 0.687845 Li\n0.106025 0.483196 0.313354 Li\n0.692184 0.496040 0.106866 Li\n0.204894 0.999261 0.591519 Li\n-0.000476 0.000592 0.999781 Mn\n0.604393 0.001937 0.790884 Mn\n0.798162 -0.001257 0.403224 Co\n0.398853 -0.001195 0.202029 Co\n0.343760 0.776849 0.040871 O\n0.050980 0.218008 0.158504 O\n0.251055 0.229931 0.769191 O\n0.657779 0.223273 0.952987 O\n0.827722 0.230101 0.557350 O\n0.464667 0.224141 0.342776 O\n0.567143 0.771157 0.650988 O\n0.747452 0.781347 0.245257 O\n0.147713 0.771451 0.433493 O\n0.932198 0.773382 0.861358 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.348313367096821,
"density_atomic": 0.1219712326143162,
"volume": 163.97309079626805,
"volume_molar": 4.937345168136933,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.396367564137931,
"spacegroup": 1
}
]
}