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{
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{
"id": "mp-669358",
"created_at": "2022-09-04T14:47:38.662520Z",
"structure_string": "Cd11 I22\n1.0\n2.173082 -3.763888 0.000000\n2.173082 3.763888 0.000000\n0.000000 0.000000 80.839048\nCd I\n11 22\ndirect\n0.000000 0.000000 0.931812 Cd\n0.000000 0.000000 0.022734 Cd\n0.000000 0.000000 0.840900 Cd\n0.000000 0.000000 0.386394 Cd\n0.000000 0.000000 0.749995 Cd\n0.333333 0.666667 0.204548 Cd\n0.333333 0.666667 0.113640 Cd\n0.000000 0.000000 0.477279 Cd\n0.000000 0.000000 0.295465 Cd\n0.000000 0.000000 0.659071 Cd\n0.000000 0.000000 0.568175 Cd\n0.666667 0.333333 0.589550 I\n0.333333 0.666667 0.546785 I\n0.333333 0.666667 0.455883 I\n0.666667 0.333333 0.407783 I\n0.333333 0.666667 0.637687 I\n0.666667 0.333333 0.862293 I\n0.666667 0.333333 0.953199 I\n0.333333 0.666667 0.728592 I\n0.666667 0.333333 0.771379 I\n0.333333 0.666667 0.819519 I\n0.666667 0.333333 0.044127 I\n0.000000 0.000000 0.183141 I\n0.666667 0.333333 0.225924 I\n0.000000 0.000000 0.092244 I\n0.333333 0.666667 0.910397 I\n0.333333 0.666667 0.274081 I\n0.333333 0.666667 0.001371 I\n0.666667 0.333333 0.316867 I\n0.333333 0.666667 0.365008 I\n0.666667 0.333333 0.680461 I\n0.666667 0.333333 0.135036 I\n0.666667 0.333333 0.498660 I\n",
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"volume": 1322.4035073843427,
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},
{
"id": "mp-694935",
"created_at": "2022-09-04T14:40:40.520128Z",
"structure_string": "K6 Li2 Mg8 Si24 O60\n1.0\n5.212002 -9.041543 0.000000\n5.212002 9.041543 0.000000\n0.000000 0.000000 14.032196\nK Li Mg Si O\n6 2 8 24 60\ndirect\n0.668748 0.332737 0.499997 K\n0.000000 0.000000 0.749995 K\n0.667263 0.331252 0.999997 K\n0.332737 0.668748 0.999997 K\n0.331252 0.667263 0.499997 K\n0.000000 0.000000 0.249995 K\n0.000000 0.500000 0.749937 Li\n0.500000 0.000000 0.249937 Li\n0.678098 0.338852 0.750034 Mg\n0.661148 0.321902 0.250034 Mg\n0.000000 0.500000 0.250010 Mg\n0.321902 0.661148 0.750034 Mg\n0.500000 0.000000 0.750010 Mg\n0.338852 0.678098 0.250034 Mg\n0.500000 0.500000 0.750087 Mg\n0.500000 0.500000 0.250087 Mg\n0.341659 0.230818 0.384091 Si\n0.342121 0.232508 0.616168 Si\n0.345577 0.110869 0.116707 Si\n0.341941 0.109377 0.884142 Si\n0.769182 0.658341 0.884091 Si\n0.767492 0.657879 0.116168 Si\n0.889131 0.654423 0.616707 Si\n0.890623 0.658059 0.384142 Si\n0.769543 0.110534 0.615725 Si\n0.765819 0.110710 0.383196 Si\n0.110710 0.765819 0.883196 Si\n0.110534 0.769543 0.115725 Si\n0.889290 0.234181 0.883196 Si\n0.889466 0.230457 0.115725 Si\n0.230457 0.889466 0.615725 Si\n0.234181 0.889290 0.383196 Si\n0.110869 0.345577 0.616707 Si\n0.109377 0.341941 0.384142 Si\n0.230818 0.341659 0.884091 Si\n0.232508 0.342121 0.116168 Si\n0.654423 0.889131 0.116707 Si\n0.658059 0.890623 0.884142 Si\n0.658341 0.769182 0.384091 Si\n0.657879 0.767492 0.616168 Si\n0.274730 0.216333 0.853432 O\n0.274765 0.216431 0.146501 O\n0.274474 0.058898 0.647244 O\n0.271783 0.057573 0.353470 O\n0.360532 0.239960 0.500160 O\n0.358584 0.118944 0.999999 O\n0.497438 0.342044 0.667685 O\n0.496937 0.342207 0.332999 O\n0.657793 0.503063 0.832999 O\n0.657956 0.502562 0.167685 O\n0.501116 0.160129 0.165007 O\n0.497173 0.155466 0.832442 O\n0.783569 0.725235 0.646501 O\n0.783667 0.725270 0.353432 O\n0.760040 0.639468 0.000160 O\n0.881056 0.641416 0.499999 O\n0.942427 0.728217 0.853470 O\n0.941102 0.725526 0.147244 O\n0.658914 0.159947 0.335069 O\n0.658109 0.154469 0.666766 O\n0.839871 0.498884 0.665007 O\n0.844534 0.502827 0.332442 O\n0.057210 0.785492 0.646683 O\n0.058448 0.783968 0.352657 O\n0.840053 0.341086 0.835069 O\n0.845531 0.341891 0.166766 O\n0.761064 0.118399 0.499814 O\n0.216032 0.941552 0.852657 O\n0.214508 0.942790 0.146683 O\n0.118399 0.761064 0.999814 O\n0.881601 0.238936 0.999814 O\n0.783968 0.058448 0.852657 O\n0.785492 0.057210 0.146683 O\n0.238936 0.881601 0.499814 O\n0.159947 0.658914 0.835069 O\n0.154469 0.658109 0.166766 O\n0.941552 0.216032 0.352657 O\n0.942790 0.214508 0.646683 O\n0.160129 0.501116 0.665007 O\n0.155466 0.497173 0.332442 O\n0.341086 0.840053 0.335069 O\n0.341891 0.845531 0.666766 O\n0.057573 0.271783 0.853470 O\n0.058898 0.274474 0.147244 O\n0.118944 0.358584 0.499999 O\n0.239960 0.360532 0.000160 O\n0.216431 0.274765 0.646501 O\n0.216333 0.274730 0.353432 O\n0.498884 0.839871 0.165007 O\n0.502827 0.844534 0.832442 O\n0.342207 0.496937 0.832999 O\n0.342044 0.497438 0.167685 O\n0.502562 0.657956 0.667685 O\n0.503063 0.657793 0.332999 O\n0.641416 0.881056 0.999999 O\n0.639468 0.760040 0.500160 O\n0.725526 0.941102 0.647244 O\n0.728217 0.942427 0.353470 O\n0.725270 0.783667 0.853432 O\n0.725235 0.783569 0.146501 O\n",
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],
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"density_atomic": 0.0756131335371077,
"volume": 1322.5215689669078,
"volume_molar": 7.964411046454766,
"formula_full": "K6 Li2 Mg8 Si24 O60",
"formula_reduced": "K3LiMg4(Si2O5)6",
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"updated_at": "2021-11-28T01:35:07.152000Z",
"spacegroup": 37
},
{
"id": "mp-542387",
"created_at": "2022-09-04T14:40:37.670216Z",
"structure_string": "Na24 Tl4 Sb16\n1.0\n5.400292 7.541673 0.000000\n-5.400292 7.541673 0.000000\n0.000000 7.296640 16.236433\nNa Tl Sb\n24 4 16\ndirect\n0.529234 0.856370 0.946471 Na\n0.143630 0.470766 0.553529 Na\n0.470766 0.143630 0.053529 Na\n0.856370 0.529234 0.446471 Na\n0.943345 0.653255 0.900588 Na\n0.346745 0.056655 0.599412 Na\n0.056655 0.346745 0.099412 Na\n0.653255 0.943345 0.400588 Na\n0.784687 0.977399 0.738074 Na\n0.022601 0.215313 0.761926 Na\n0.215313 0.022601 0.261926 Na\n0.977399 0.784687 0.238074 Na\n0.493706 0.728981 0.765391 Na\n0.271019 0.506294 0.734609 Na\n0.506294 0.271019 0.234609 Na\n0.728981 0.493706 0.265391 Na\n0.157080 0.884462 0.922836 Na\n0.115538 0.842920 0.577164 Na\n0.842920 0.115538 0.077164 Na\n0.884462 0.157080 0.422836 Na\n0.717103 0.418607 0.908146 Na\n0.581393 0.282897 0.591854 Na\n0.282897 0.581393 0.091854 Na\n0.418607 0.717103 0.408146 Na\n0.558771 0.257199 0.830963 Tl\n0.742801 0.441229 0.669037 Tl\n0.441229 0.742801 0.169037 Tl\n0.257199 0.558771 0.330963 Tl\n0.296295 0.497249 0.927298 Sb\n0.502751 0.703705 0.572702 Sb\n0.703705 0.502751 0.072702 Sb\n0.497249 0.296295 0.427298 Sb\n0.796131 0.016177 0.928717 Sb\n0.983823 0.203869 0.571283 Sb\n0.203869 0.983823 0.071283 Sb\n0.016177 0.796131 0.428717 Sb\n0.383213 0.097409 0.770675 Sb\n0.902591 0.616787 0.729325 Sb\n0.616787 0.902591 0.229325 Sb\n0.097409 0.383213 0.270675 Sb\n0.854550 0.732328 0.085806 Sb\n0.267672 0.145450 0.414194 Sb\n0.145450 0.267672 0.914194 Sb\n0.732328 0.854550 0.585806 Sb\n",
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"formula_full": "Na24 Tl4 Sb16",
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{
"id": "mp-1196712",
"created_at": "2022-09-04T14:43:02.589777Z",
"structure_string": "Dy16 Ga4 Sb4 S36\n1.0\n6.932316 -7.048014 0.000000\n6.932316 7.048014 0.000000\n0.000000 0.000000 13.534794\nDy Ga Sb S\n16 4 4 36\ndirect\n0.042749 0.625661 0.317000 Dy\n0.374339 0.957251 0.683000 Dy\n0.542749 0.125661 0.183000 Dy\n0.874339 0.457251 0.817000 Dy\n0.091143 0.127871 0.187107 Dy\n0.872129 0.908857 0.812893 Dy\n0.591143 0.627871 0.312893 Dy\n0.372129 0.408857 0.687107 Dy\n0.320260 0.337600 0.399179 Dy\n0.662400 0.679740 0.600821 Dy\n0.820260 0.837601 0.100821 Dy\n0.162399 0.179740 0.899179 Dy\n0.328631 0.449844 0.103709 Dy\n0.550156 0.671369 0.896291 Dy\n0.828631 0.949844 0.396291 Dy\n0.050156 0.171369 0.603709 Dy\n0.823796 0.386778 0.091321 Ga\n0.613222 0.176204 0.908679 Ga\n0.323796 0.886778 0.408679 Ga\n0.113222 0.676204 0.591321 Ga\n0.831488 0.330011 0.386810 Sb\n0.669989 0.168512 0.613190 Sb\n0.331488 0.830011 0.113190 Sb\n0.169989 0.668512 0.886810 Sb\n0.015075 0.163558 0.400776 S\n0.836442 0.984925 0.599224 S\n0.515075 0.663558 0.099224 S\n0.336442 0.484925 0.900776 S\n0.147275 0.662532 0.081505 S\n0.337468 0.852725 0.918495 S\n0.647275 0.162532 0.418495 S\n0.837468 0.352725 0.581505 S\n0.818460 0.204101 0.197244 S\n0.795899 0.181540 0.802756 S\n0.318460 0.704101 0.302756 S\n0.295899 0.681540 0.697244 S\n0.821573 0.577464 0.190904 S\n0.422536 0.178427 0.809096 S\n0.321573 0.077464 0.309096 S\n0.922536 0.678427 0.690904 S\n0.125006 0.874994 0.500000 S\n0.625006 0.374994 0.000000 S\n0.116716 0.491971 0.488729 S\n0.508029 0.883284 0.511271 S\n0.616716 0.991971 0.011271 S\n0.008029 0.383284 0.988729 S\n0.811624 0.681436 0.431602 S\n0.318564 0.188376 0.568398 S\n0.311624 0.181436 0.068398 S\n0.818564 0.688376 0.931602 S\n0.002842 0.881632 0.248524 S\n0.118368 0.997158 0.751476 S\n0.502842 0.381632 0.251476 S\n0.618368 0.497158 0.748524 S\n0.499464 0.500536 0.500000 S\n0.999464 0.000536 0.000000 S\n0.142334 0.390497 0.245413 S\n0.609503 0.857666 0.754587 S\n0.642334 0.890497 0.254587 S\n0.109503 0.357666 0.745413 S\n",
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},
{
"id": "mp-1218733",
"created_at": "2022-09-04T14:45:13.088264Z",
"structure_string": "Sr18 Fe2 P14 O56\n1.0\n5.372040 7.336526 0.000000\n-5.372040 7.336526 0.000000\n0.000000 7.019521 16.779234\nSr Fe P O\n18 2 14 56\ndirect\n0.278104 0.837368 0.634558 Sr\n0.158903 0.723205 0.864738 Sr\n0.723205 0.158903 0.364738 Sr\n0.837368 0.278104 0.134558 Sr\n0.719215 0.713417 0.587393 Sr\n0.285100 0.278575 0.912649 Sr\n0.278575 0.285100 0.412649 Sr\n0.713417 0.719215 0.087393 Sr\n0.271666 0.838177 0.139762 Sr\n0.158493 0.729805 0.359788 Sr\n0.729805 0.158493 0.859788 Sr\n0.838177 0.271666 0.639762 Sr\n0.496108 0.039082 0.748456 Sr\n0.964589 0.503373 0.749545 Sr\n0.503373 0.964589 0.249545 Sr\n0.039082 0.496108 0.248456 Sr\n0.508015 0.504963 0.483482 Sr\n0.504963 0.508015 0.983482 Sr\n0.999444 0.998962 0.500258 Fe\n0.998962 0.999444 0.000258 Fe\n0.105292 0.593164 0.057215 P\n0.407333 0.895097 0.442448 P\n0.895097 0.407333 0.942448 P\n0.593164 0.105292 0.557215 P\n0.884919 0.893447 0.204279 P\n0.106311 0.115050 0.295616 P\n0.115050 0.106311 0.795616 P\n0.893447 0.884919 0.704279 P\n0.114675 0.592770 0.552537 P\n0.407016 0.886508 0.947230 P\n0.886508 0.407016 0.447230 P\n0.592770 0.114675 0.052537 P\n0.474744 0.525813 0.251022 P\n0.525813 0.474744 0.751022 P\n0.499201 0.787850 0.505792 O\n0.211795 0.502855 0.992801 O\n0.502855 0.211795 0.492801 O\n0.787850 0.499201 0.005792 O\n0.416413 0.524625 0.828346 O\n0.472495 0.588253 0.676091 O\n0.588253 0.472495 0.176091 O\n0.524625 0.416413 0.328346 O\n0.022982 0.762020 0.509236 O\n0.238085 0.977165 0.990274 O\n0.977165 0.238085 0.490274 O\n0.762020 0.022982 0.009236 O\n0.027861 0.489937 0.884324 O\n0.509557 0.972829 0.614785 O\n0.972829 0.509557 0.114785 O\n0.489937 0.027861 0.384324 O\n0.015137 0.498790 0.393872 O\n0.500847 0.985384 0.105317 O\n0.985384 0.500847 0.605317 O\n0.498790 0.015137 0.893872 O\n0.787093 0.013045 0.749424 O\n0.986958 0.212727 0.750563 O\n0.212727 0.986958 0.250563 O\n0.013045 0.787093 0.249424 O\n0.524834 0.296415 0.764783 O\n0.705139 0.473687 0.736019 O\n0.473687 0.705139 0.236019 O\n0.296415 0.524834 0.264783 O\n0.977681 0.979066 0.119154 O\n0.020646 0.022209 0.380762 O\n0.022209 0.020646 0.880762 O\n0.979066 0.977681 0.619154 O\n0.489210 0.773076 0.013898 O\n0.226049 0.511773 0.484803 O\n0.511773 0.226049 0.984803 O\n0.773076 0.489210 0.513898 O\n0.213221 0.207837 0.804601 O\n0.792064 0.786522 0.695448 O\n0.786522 0.792064 0.195448 O\n0.207837 0.213221 0.304601 O\n0.791591 0.388194 0.894235 O\n0.613908 0.206914 0.605310 O\n0.206914 0.613908 0.105310 O\n0.388194 0.791591 0.394235 O\n0.773759 0.026371 0.245661 O\n0.973235 0.226474 0.254496 O\n0.226474 0.973235 0.754496 O\n0.026371 0.773759 0.745661 O\n0.788183 0.388669 0.396924 O\n0.612141 0.211448 0.102656 O\n0.211448 0.612141 0.602656 O\n0.388669 0.788183 0.896924 O\n0.017899 0.761646 0.011443 O\n0.238870 0.981462 0.487907 O\n0.981462 0.238870 0.987907 O\n0.761646 0.017899 0.511443 O\n",
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{
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"structure_string": "H4 Ru12 C34 O34\n1.0\n8.230684 0.000000 0.000000\n-3.704505 10.531578 0.000000\n-2.189920 -1.766118 15.264485\nH Ru C O\n4 12 34 34\ndirect\n0.420234 0.724344 0.761527 H\n0.579766 0.275656 0.238473 H\n0.160280 0.702091 0.633876 H\n0.839720 0.297909 0.366124 H\n0.295256 0.750850 0.848061 Ru\n0.704744 0.249150 0.151939 Ru\n0.037102 0.497872 0.790441 Ru\n0.962898 0.502128 0.209559 Ru\n0.260400 0.979506 0.781421 Ru\n0.739600 0.020494 0.218579 Ru\n0.016866 0.723841 0.710972 Ru\n0.983134 0.276159 0.289028 Ru\n0.389082 0.837001 0.672467 Ru\n0.610918 0.162999 0.327533 Ru\n0.272336 0.583909 0.677685 Ru\n0.727664 0.416091 0.322315 Ru\n0.161427 0.760890 0.936241 C\n0.838573 0.239110 0.063759 C\n0.492800 0.892055 0.906529 C\n0.507200 0.107945 0.093471 C\n0.400705 0.641099 0.906271 C\n0.599295 0.358901 0.093729 C\n0.864443 0.356493 0.720079 C\n0.135557 0.643507 0.279921 C\n0.139824 0.387170 0.843655 C\n0.860176 0.612830 0.156345 C\n0.894099 0.496875 0.876714 C\n0.105901 0.503125 0.123286 C\n0.192851 0.087118 0.706005 C\n0.807149 0.912882 0.293995 C\n0.461592 0.119275 0.831338 C\n0.538408 0.880725 0.168662 C\n0.124578 0.009535 0.864530 C\n0.875422 0.990465 0.135470 C\n0.840213 0.577339 0.642003 C\n0.159787 0.422661 0.357997 C\n0.871604 0.742512 0.791466 C\n0.128396 0.257488 0.208534 C\n0.958581 0.834407 0.630188 C\n0.041419 0.165593 0.369812 C\n0.615582 0.952160 0.709920 C\n0.384418 0.047840 0.290080 C\n0.354602 0.938529 0.584538 C\n0.645398 0.061471 0.415462 C\n0.452402 0.706065 0.595039 C\n0.547598 0.293935 0.404961 C\n0.133238 0.448695 0.594176 C\n0.866762 0.551305 0.405824 C\n0.403857 0.484472 0.715403 C\n0.596143 0.515528 0.284597 C\n0.087356 0.765724 0.993795 O\n0.912644 0.234276 0.006205 O\n0.616652 0.960344 0.952917 O\n0.383348 0.039656 0.047083 O\n0.483717 0.589570 0.944515 O\n0.516283 0.410430 0.055485 O\n0.757611 0.269050 0.678009 O\n0.242389 0.730950 0.321991 O\n0.200242 0.316185 0.874476 O\n0.799758 0.683815 0.125524 O\n0.807923 0.492137 0.930258 O\n0.192077 0.507863 0.069742 O\n0.152966 0.157761 0.663106 O\n0.847034 0.842239 0.336894 O\n0.581216 0.208172 0.862376 O\n0.418784 0.791828 0.137624 O\n0.042361 0.032871 0.913354 O\n0.957639 0.967129 0.086646 O\n0.726053 0.502097 0.593872 O\n0.273947 0.497903 0.406128 O\n0.773433 0.750824 0.836556 O\n0.226567 0.249176 0.163444 O\n0.908170 0.887039 0.576177 O\n0.091830 0.112961 0.423823 O\n0.758252 0.020589 0.735046 O\n0.241748 0.979411 0.264954 O\n0.331822 0.999396 0.529062 O\n0.668178 0.000604 0.470938 O\n0.530981 0.691426 0.540726 O\n0.469019 0.308574 0.459274 O\n0.042814 0.363515 0.543184 O\n0.957186 0.636485 0.456816 O\n0.486771 0.422914 0.740701 O\n0.513229 0.577086 0.259299 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"H",
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"C",
"O"
],
"chemical_system": "C-H-O-Ru",
"density": 2.7223264021970066,
"density_atomic": 0.0634845072134873,
"volume": 1323.1574708065807,
"volume_molar": 9.486000639098595,
"formula_full": "H4 Ru12 C34 O34",
"formula_reduced": "H2Ru6(CO)17",
"formula_anonymous": "A2B6C17D17",
"energy": -679.86562681,
"energy_per_atom": -8.093638414404762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -656.50762681,
"band_gap": 1.5791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0087825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.037000Z",
"spacegroup": 2
},
{
"id": "mp-754925",
"created_at": "2022-09-04T14:48:06.794136Z",
"structure_string": "Ba4 La4 I20\n1.0\n11.492414 0.000000 0.000000\n0.000000 8.907527 0.000000\n0.000000 6.757199 12.925425\nBa La I\n4 4 20\ndirect\n0.468909 0.867516 0.296342 Ba\n0.031091 0.867516 0.796342 Ba\n0.968909 0.132484 0.203658 Ba\n0.531091 0.132484 0.703658 Ba\n0.655397 0.505165 0.138946 La\n0.155397 0.494835 0.361054 La\n0.844603 0.505165 0.638946 La\n0.344603 0.494835 0.861054 La\n0.702283 0.851938 0.146588 I\n0.188057 0.878193 0.175422 I\n0.175938 0.546801 0.013343 I\n0.923771 0.480938 0.244170 I\n0.479494 0.260733 0.075396 I\n0.979494 0.739267 0.424604 I\n0.423771 0.519062 0.255830 I\n0.797717 0.851938 0.646588 I\n0.675938 0.453199 0.486657 I\n0.311943 0.878193 0.675422 I\n0.688057 0.121807 0.324578 I\n0.324062 0.546801 0.513343 I\n0.202283 0.148062 0.353412 I\n0.576229 0.480938 0.744170 I\n0.020506 0.260733 0.575396 I\n0.520506 0.739267 0.924604 I\n0.076229 0.519062 0.755830 I\n0.824062 0.453199 0.986657 I\n0.811943 0.121807 0.824578 I\n0.297717 0.148062 0.853412 I\n",
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"nelements": 3,
"elements": [
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"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 4.571906343219108,
"density_atomic": 0.021161419145650995,
"volume": 1323.1626767222008,
"volume_molar": 28.458113884283815,
"formula_full": "Ba4 La4 I20",
"formula_reduced": "BaLaI5",
"formula_anonymous": "ABC5",
"energy": -110.16421672,
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"updated_at": "2021-11-28T01:38:29.971000Z",
"spacegroup": 14
}
]
}