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{
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"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.244209 -0.149681 -1.837437\n-2.694858 8.678786 0.239294\n0.154999 0.457285 8.918811\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.995922 0.035920 0.639736 Mg\n0.253545 0.748601 0.212073 Co\n0.620356 0.556203 0.875226 Co\n0.061690 0.768688 0.477972 Co\n0.401049 0.461976 0.145710 Co\n0.736343 0.082991 0.354743 Co\n0.766631 0.279662 0.779401 Co\n0.179449 0.450578 0.526034 Ag\n0.765312 0.502985 0.481068 Ag\n0.273625 0.209981 0.871546 P\n0.752868 0.816438 0.143364 P\n0.391676 0.184395 0.431676 P\n0.141739 0.634845 0.845173 P\n0.589499 0.788705 0.577118 P\n0.886982 0.390882 0.159910 P\n0.348487 0.141011 0.182023 H\n0.208574 0.880170 0.921468 H\n0.682911 0.863374 0.830374 H\n0.821177 0.145006 0.081391 H\n0.312467 0.546764 0.908623 O\n0.184682 0.770635 0.969392 O\n0.663611 0.911320 0.716993 O\n0.845629 0.255899 0.035968 O\n0.393088 0.348531 0.368698 O\n0.169173 0.723082 0.697128 O\n0.551951 0.623973 0.641904 O\n0.876105 0.312348 0.316167 O\n0.186001 0.101682 0.490541 O\n0.387866 0.085845 0.286113 O\n0.733281 0.781571 0.971076 O\n0.763281 0.986479 0.160552 O\n0.300160 0.243030 0.042840 O\n0.235819 0.036067 0.840752 O\n0.549823 0.706016 0.200016 O\n0.974010 0.786705 0.246407 O\n0.474359 0.312948 0.808664 O\n0.797584 0.849465 0.508501 O\n0.903160 0.520342 0.831059 O\n0.618204 0.191521 0.551657 O\n0.120635 0.508708 0.168378 O\n0.383370 0.801769 0.449700 O\n0.707635 0.472886 0.101025 O\n0.050265 0.234690 0.761216 O\n",
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},
{
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"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.445280 0.532483 -1.229975\n-0.788405 7.466887 -2.470403\n-0.103541 0.192691 9.734492\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.123021 0.744500 0.983195 Sr\n0.876979 0.255500 0.016805 Sr\n0.000000 0.000000 0.500000 Mg\n0.030280 0.435111 0.603006 Zn\n0.969720 0.564889 0.396994 Zn\n0.592223 0.819313 0.574669 Sn\n0.407777 0.180687 0.425331 Sn\n0.405644 0.473765 0.240573 P\n0.594356 0.526235 0.759427 P\n0.738005 0.934946 0.229204 P\n0.261995 0.065054 0.770796 P\n0.769958 0.496911 0.894557 O\n0.676602 0.455983 0.228067 O\n0.691153 0.704576 0.746900 O\n0.086031 0.189084 0.691762 O\n0.323398 0.544017 0.771933 O\n0.242232 0.885501 0.630644 O\n0.757768 0.114499 0.369356 O\n0.152332 0.025218 0.887738 O\n0.308847 0.295424 0.253100 O\n0.847668 0.974782 0.112262 O\n0.230042 0.503088 0.105443 O\n0.371372 0.616534 0.387614 O\n0.628628 0.383466 0.612386 O\n0.469897 0.881732 0.185626 O\n0.913969 0.810916 0.308238 O\n0.530103 0.118268 0.814374 O\n",
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"elements": [
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],
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"density_atomic": 0.06718951516638602,
"volume": 401.8484124068769,
"volume_molar": 8.962917421099046,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
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"spacegroup": 2
},
{
"id": "mp-1196356",
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"structure_string": "Ni2 H48 C12 S12 N28 O12\n1.0\n0.000000 -9.624355 0.000000\n-11.544188 -4.812178 0.000000\n-0.851549 -4.812178 -12.883761\nNi H C S N O\n2 48 12 12 28 12\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.854078 0.030091 0.911553 H\n0.795723 0.469909 0.588447 H\n0.145922 0.969909 0.088447 H\n0.204277 0.530091 0.411553 H\n0.955202 0.128890 0.867758 H\n0.951850 0.371110 0.632242 H\n0.044798 0.871110 0.132242 H\n0.048150 0.628890 0.367758 H\n0.581246 0.098604 0.993833 H\n0.673683 0.401396 0.506167 H\n0.418754 0.901396 0.006167 H\n0.326317 0.598604 0.493833 H\n0.478187 0.249165 0.996281 H\n0.723633 0.250835 0.503719 H\n0.521813 0.750835 0.003719 H\n0.276367 0.749165 0.496281 H\n0.407627 0.397603 0.714341 H\n0.519571 0.102397 0.785659 H\n0.592373 0.602397 0.285659 H\n0.480429 0.897603 0.214341 H\n0.510777 0.406704 0.794802 H\n0.712282 0.093296 0.705198 H\n0.489223 0.593296 0.205198 H\n0.287718 0.906704 0.294802 H\n0.153086 0.404627 0.782591 H\n0.340304 0.095373 0.717409 H\n0.846914 0.595373 0.217409 H\n0.659696 0.904627 0.282591 H\n0.046155 0.440319 0.911755 H\n0.398229 0.059681 0.588245 H\n0.953845 0.559681 0.088245 H\n0.601771 0.940319 0.411755 H\n0.153338 0.780017 0.827793 H\n0.761149 0.719983 0.672207 H\n0.846662 0.219983 0.172207 H\n0.238851 0.280017 0.327793 H\n0.226217 0.705190 0.931167 H\n0.862574 0.794810 0.568833 H\n0.773783 0.294810 0.068833 H\n0.137426 0.205190 0.431167 H\n0.316788 0.785059 0.663844 H\n0.765691 0.714941 0.836156 H\n0.683212 0.214941 0.336156 H\n0.234309 0.285059 0.163844 H\n0.518671 0.702442 0.632421 H\n0.853535 0.797558 0.867579 H\n0.481329 0.297558 0.367579 H\n0.146465 0.202442 0.132421 H\n0.716043 0.203107 0.927732 C\n0.846883 0.296893 0.572268 C\n0.283957 0.796893 0.072268 C\n0.153117 0.703107 0.427732 C\n0.279309 0.424924 0.867229 C\n0.571462 0.075076 0.632771 C\n0.720691 0.575076 0.132771 C\n0.428538 0.924924 0.367229 C\n0.392757 0.695762 0.787676 C\n0.876195 0.804238 0.712324 C\n0.607243 0.304238 0.212324 C\n0.123805 0.195762 0.287676 C\n0.723679 0.341030 0.900513 S\n0.965222 0.158970 0.599487 S\n0.276321 0.658970 0.099487 S\n0.034778 0.841030 0.400513 S\n0.272636 0.448805 0.988055 S\n0.709496 0.051195 0.511945 S\n0.727364 0.551195 0.011945 S\n0.290504 0.948805 0.488055 S\n0.556292 0.609495 0.824784 S\n0.990572 0.890505 0.675216 S\n0.443708 0.390505 0.175216 S\n0.009428 0.109495 0.324784 S\n0.850840 0.113960 0.896152 N\n0.860952 0.386040 0.603848 N\n0.149160 0.886040 0.103848 N\n0.139048 0.613960 0.396152 N\n0.582287 0.181432 0.976953 N\n0.740672 0.318568 0.523047 N\n0.417713 0.818568 0.023047 N\n0.259328 0.681432 0.476953 N\n0.410863 0.404682 0.786412 N\n0.601957 0.095318 0.713588 N\n0.589137 0.595318 0.213588 N\n0.398043 0.904682 0.286412 N\n0.149158 0.424419 0.852694 N\n0.426272 0.075581 0.647306 N\n0.850842 0.575581 0.147306 N\n0.573728 0.924419 0.352694 N\n0.246418 0.728506 0.853729 N\n0.828653 0.771494 0.646271 N\n0.753582 0.271494 0.146271 N\n0.171347 0.228506 0.353729 N\n0.411932 0.733176 0.687620 N\n0.832729 0.766824 0.812380 N\n0.588068 0.266824 0.312380 N\n0.167271 0.233176 0.187620 N\n0.214166 0.121987 0.933580 N\n0.269733 0.378013 0.566420 N\n0.785834 0.878013 0.066420 N\n0.730267 0.621987 0.433580 N\n0.107202 0.144043 0.020599 O\n0.271844 0.355957 0.479401 O\n0.892798 0.855957 0.979401 O\n0.728156 0.644043 0.520599 O\n0.176579 0.134292 0.851668 O\n0.162538 0.365708 0.648332 O\n0.823421 0.865708 0.148332 O\n0.837462 0.634292 0.351668 O\n0.359006 0.086286 0.929419 O\n0.374711 0.413714 0.570581 O\n0.640994 0.913714 0.070581 O\n0.625289 0.586286 0.429419 O\n",
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"elements": [
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],
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"density": 1.4835196493091605,
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"volume": 1431.4549491358898,
"volume_molar": 7.561774732714886,
"formula_full": "Ni2 H48 C12 S12 N28 O12",
"formula_reduced": "NiH24C6S6(N7O3)2",
"formula_anonymous": "AB6C6D6E14F24",
"energy": -673.63230147,
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{
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"created_at": "2022-09-04T14:45:33.755970Z",
"structure_string": "Fe4 P4 H4 C16 O12 F12\n1.0\n8.202441 0.014453 1.321204\n2.770776 7.852730 1.564642\n0.005934 0.041428 13.209501\nFe P H C O F\n4 4 4 16 12 12\ndirect\n0.790160 0.776244 0.656688 Fe\n0.209840 0.223756 0.343312 Fe\n0.878585 0.905856 0.804860 Fe\n0.121415 0.094144 0.195140 Fe\n0.874188 0.644751 0.810203 P\n0.125812 0.355249 0.189797 P\n0.615555 0.958066 0.760808 P\n0.384445 0.041934 0.239192 P\n0.028031 0.502773 0.819035 H\n0.971969 0.497227 0.180965 H\n0.486362 0.916406 0.832842 H\n0.513638 0.083594 0.167158 H\n0.891239 0.106794 0.738147 C\n0.108761 0.893206 0.261853 C\n0.994535 0.645818 0.601118 C\n0.005465 0.354182 0.398882 C\n0.831993 0.943761 0.935440 C\n0.168007 0.056239 0.064560 C\n0.468338 0.178569 0.712753 C\n0.531662 0.821431 0.287247 C\n0.742615 0.544699 0.916641 C\n0.257385 0.455301 0.083359 C\n0.648984 0.677919 0.626746 C\n0.351016 0.322081 0.373254 C\n0.109986 0.817545 0.796013 C\n0.890014 0.182455 0.203987 C\n0.777798 0.938442 0.546207 C\n0.222202 0.061558 0.453793 C\n0.906762 0.233235 0.694617 O\n0.093238 0.766765 0.305383 O\n0.777141 0.037880 0.473056 O\n0.222859 0.962120 0.526944 O\n0.801708 0.968163 0.020996 O\n0.198292 0.031837 0.979004 O\n0.259458 0.761959 0.789715 O\n0.740542 0.238041 0.210285 O\n0.126986 0.562911 0.565515 O\n0.873014 0.437089 0.434485 O\n0.557485 0.615196 0.606861 O\n0.442515 0.384804 0.393139 O\n0.321602 0.171371 0.681734 F\n0.678398 0.828629 0.318266 F\n0.414247 0.281691 0.788351 F\n0.585753 0.718309 0.211649 F\n0.546776 0.257188 0.631095 F\n0.453224 0.742812 0.368905 F\n0.742972 0.589497 0.010858 F\n0.257028 0.410503 0.989142 F\n0.809184 0.370407 0.927299 F\n0.190816 0.629593 0.072701 F\n0.574687 0.591334 0.897802 F\n0.425313 0.408666 0.102198 F\n",
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{
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"structure_string": "Na2 Ca2 Sc2 Zn2 Si8 O24\n1.0\n9.106773 0.000000 0.000000\n0.000000 5.360913 0.000000\n0.000000 2.558416 9.557819\nNa Ca Sc Zn Si O\n2 2 2 2 8 24\ndirect\n0.552873 0.000000 0.750000 Na\n0.447127 0.000000 0.250000 Na\n0.049537 0.500000 0.250000 Ca\n0.950463 0.500000 0.750000 Ca\n0.646379 0.500000 0.250000 Sc\n0.353621 0.500000 0.750000 Sc\n0.151624 0.000000 0.750000 Zn\n0.848376 0.000000 0.250000 Zn\n0.840724 0.197472 0.539169 Si\n0.840724 0.802528 0.960831 Si\n0.339273 0.700013 0.036816 Si\n0.159276 0.197472 0.039169 Si\n0.339273 0.299987 0.463184 Si\n0.159276 0.802528 0.460831 Si\n0.660727 0.700013 0.536816 Si\n0.660727 0.299987 0.963184 Si\n0.766498 0.095458 0.902241 O\n0.997374 0.209196 0.612357 O\n0.835927 0.283156 0.367888 O\n0.260273 0.589964 0.400378 O\n0.835927 0.716844 0.132112 O\n0.497061 0.700221 0.110110 O\n0.233502 0.095458 0.402241 O\n0.997374 0.790804 0.887643 O\n0.334653 0.775999 0.866909 O\n0.002626 0.209196 0.112357 O\n0.766498 0.904542 0.597759 O\n0.164073 0.283156 0.867888 O\n0.334653 0.224001 0.633091 O\n0.739727 0.589964 0.900378 O\n0.497061 0.299779 0.389890 O\n0.164073 0.716844 0.632112 O\n0.502939 0.700221 0.610110 O\n0.260273 0.410036 0.099622 O\n0.002626 0.790804 0.387643 O\n0.665347 0.775999 0.366909 O\n0.233502 0.904542 0.097759 O\n0.665347 0.224001 0.133091 O\n0.502939 0.299779 0.889890 O\n0.739727 0.410036 0.599622 O\n",
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{
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"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.072953 0.000000 0.000000\n0.008926 9.562625 0.000000\n0.015408 4.702237 8.429942\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000172 0.004796 0.997889 Ba\n0.498766 0.755553 0.996819 Sm\n0.496286 0.330934 0.330517 Sm\n0.501506 0.000309 0.245455 Sm\n0.506146 0.663899 0.672311 Sm\n0.498595 0.244543 0.758088 Sm\n0.986030 0.178220 0.283482 Al\n0.016041 0.718072 0.818736 Al\n0.015441 0.465781 0.716576 Al\n0.741160 0.392972 0.990249 Si\n0.983930 0.527503 0.186162 Si\n0.747640 0.613530 0.395029 Si\n0.984696 0.288682 0.523185 Si\n0.745490 0.990330 0.614804 Si\n0.254487 0.012311 0.604702 Si\n0.018242 0.809775 0.476821 Si\n0.250410 0.604173 0.384252 Si\n0.256959 0.380263 0.014403 Si\n0.997018 0.507701 0.008897 N\n0.498313 0.488069 0.002491 N\n0.785813 0.651506 0.200228 N\n0.244335 0.577398 0.219215 N\n0.771969 0.199137 0.140685 N\n0.263060 0.216846 0.200614 N\n0.905995 0.337016 0.332744 N\n0.244660 0.208185 0.570505 N\n0.001212 0.991948 0.492520 N\n0.786992 0.154823 0.643887 N\n0.500785 0.005552 0.511203 N\n0.208799 0.799522 0.346807 N\n0.756391 0.776656 0.426885 N\n0.225358 0.867744 0.799980 N\n0.498329 0.517008 0.480954 N\n0.738552 0.805488 0.780696 N\n0.104479 0.670287 0.662468 N\n0.997425 0.484984 0.506997 N\n0.737901 0.419952 0.800653 N\n0.223178 0.338610 0.861545 N\n0.507439 0.999920 0.000545 O\n",
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"chemical_system": "Cl-H-Mo-N-O-P",
"density": 2.554120316544042,
"density_atomic": 0.09917866534797189,
"volume": 1431.7595372128465,
"volume_molar": 6.07201230110438,
"formula_full": "Mo8 P9 H56 N12 Cl1 O56",
"formula_reduced": "Mo8P9H56N12ClO56",
"formula_anonymous": "AB8C9D12E56F56",
"energy": -918.18840761,
"energy_per_atom": -6.466115546549296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -849.15440761,
"band_gap": 2.4828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0810318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.053000Z",
"spacegroup": 81
},
{
"id": "mp-1235481",
"created_at": "2022-09-04T14:43:53.020931Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.734540 -0.041134 0.154134\n-0.043512 5.883413 -0.010977\n0.238630 -0.018770 8.345241\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.649627 0.417025 0.417886 Li\n0.503931 0.430080 0.766949 La\n0.022239 0.063801 0.261532 La\n0.041563 0.509862 0.519727 Co\n0.492036 0.006134 0.999590 Co\n0.978841 0.499622 0.004235 Sb\n0.501793 0.979067 0.509543 Sb\n0.448237 0.599930 0.197968 Pb\n0.983423 0.965143 0.759677 Pb\n0.609020 0.984510 0.276128 O\n0.093687 0.521255 0.766116 O\n0.413528 0.020954 0.742875 O\n0.913409 0.460106 0.249572 O\n0.203776 0.809730 0.457632 O\n0.694190 0.684157 0.961012 O\n0.786881 0.196220 0.545021 O\n0.263874 0.307489 0.032441 O\n0.320655 0.277436 0.467543 O\n0.787029 0.225504 0.956517 O\n0.678628 0.689210 0.554683 O\n0.161252 0.790264 0.053353 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Li",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.393145570826879,
"density_atomic": 0.07464675383705612,
"volume": 281.32502648193105,
"volume_molar": 8.067518613261507,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.60197169,
"energy_per_atom": -6.885808175714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.08197169,
"band_gap": 0.0784000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9872261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.727000Z",
"spacegroup": 1
},
{
"id": "mp-558541",
"created_at": "2022-09-04T14:43:35.249682Z",
"structure_string": "H18 C6 Se2 S2 N4 Cl2\n1.0\n5.693720 0.000000 0.000000\n1.772237 8.112794 0.000000\n1.314418 2.847839 8.657813\nH C Se S N Cl\n18 6 2 2 4 2\ndirect\n0.548042 0.045748 0.837455 H\n0.285897 0.856553 0.067416 H\n0.630177 0.646763 0.000928 H\n0.180794 0.092307 0.515327 H\n0.198025 0.197090 0.306500 H\n0.801975 0.802910 0.693500 H\n0.714103 0.143447 0.932584 H\n0.157973 0.505295 0.867092 H\n0.141560 0.276023 0.932834 H\n0.451958 0.954252 0.162545 H\n0.819206 0.907693 0.484673 H\n0.813925 0.135276 0.739550 H\n0.842027 0.494705 0.132908 H\n0.369823 0.353237 0.999072 H\n0.186075 0.864724 0.260450 H\n0.858440 0.723977 0.067166 H\n0.983884 0.688745 0.566308 H\n0.016116 0.311255 0.433692 H\n0.175154 0.215055 0.420194 C\n0.259915 0.372409 0.903636 C\n0.824846 0.784945 0.579806 C\n0.657051 0.145881 0.822323 C\n0.740085 0.627591 0.096364 C\n0.342949 0.854119 0.177677 C\n0.447383 0.310282 0.440390 Se\n0.552617 0.689718 0.559610 Se\n0.533195 0.650233 0.256340 S\n0.466805 0.349767 0.743660 S\n0.705845 0.644607 0.376632 N\n0.294155 0.355393 0.623368 N\n0.655665 0.476963 0.700325 N\n0.344335 0.523037 0.299675 N\n0.720365 0.156068 0.204921 Cl\n0.279635 0.843932 0.795079 Cl\n",
"nsites": 34,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.8235879154762655,
"density_atomic": 0.0850166839090837,
"volume": 399.9215028941776,
"volume_molar": 7.083481127586721,
"formula_full": "H18 C6 Se2 S2 N4 Cl2",
"formula_reduced": "H9C3SeSN2Cl",
"formula_anonymous": "ABCD2E3F9",
"energy": -169.94242008999998,
"energy_per_atom": -4.998306473235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.27042008999996,
"band_gap": 3.4454,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.857000Z",
"spacegroup": 2
}
]
}