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{
"id": "mp-1031859",
"created_at": "2022-09-04T14:46:10.516884Z",
"structure_string": "Ba1 Mg6 Ni1 O8\n1.0\n8.619226 0.000000 0.000000\n0.000000 4.693007 0.000000\n0.000000 0.000000 4.693007\nBa Mg Ni O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.232372 0.000000 0.500000 Mg\n0.767628 0.000000 0.500000 Mg\n0.232372 0.500000 0.000000 Mg\n0.767628 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.213095 0.000000 0.000000 O\n0.786905 0.000000 0.000000 O\n0.248466 0.500000 0.500000 O\n0.751534 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:47:10.331825Z",
"structure_string": "Hf4 Se16 Cl24\n1.0\n11.101618 0.000000 0.000000\n0.000000 11.101618 0.000000\n0.000000 0.000000 11.129247\nHf Se Cl\n4 16 24\ndirect\n0.750000 0.250000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.250000 Hf\n0.250000 0.750000 0.750000 Hf\n0.854792 0.145208 0.250000 Se\n0.354792 0.354792 0.750000 Se\n0.645208 0.645208 0.750000 Se\n0.145208 0.854792 0.250000 Se\n0.645208 0.354792 0.250000 Se\n0.145208 0.145208 0.750000 Se\n0.854792 0.854792 0.750000 Se\n0.354792 0.645208 0.250000 Se\n0.160265 0.660265 0.170938 Se\n0.839735 0.339735 0.170938 Se\n0.160265 0.339735 0.670938 Se\n0.839735 0.660265 0.670938 Se\n0.660265 0.160265 0.329062 Se\n0.339735 0.160265 0.829062 Se\n0.660265 0.839735 0.829062 Se\n0.339735 0.839735 0.329062 Se\n0.419179 0.695406 0.886347 Cl\n0.580821 0.304594 0.886347 Cl\n0.195406 0.080821 0.386347 Cl\n0.804594 0.919179 0.386347 Cl\n0.695406 0.419179 0.613653 Cl\n0.080821 0.195406 0.113653 Cl\n0.919179 0.804594 0.113653 Cl\n0.304594 0.580821 0.613653 Cl\n0.080821 0.804594 0.613653 Cl\n0.919179 0.195406 0.613653 Cl\n0.304594 0.419179 0.113653 Cl\n0.695406 0.580821 0.113653 Cl\n0.804594 0.080821 0.886347 Cl\n0.419179 0.304594 0.386347 Cl\n0.580821 0.695406 0.386347 Cl\n0.195406 0.919179 0.886347 Cl\n0.118267 0.618267 0.863210 Cl\n0.881733 0.381733 0.863210 Cl\n0.118267 0.381733 0.363210 Cl\n0.881733 0.618267 0.363210 Cl\n0.381733 0.881733 0.636790 Cl\n0.618267 0.881733 0.136790 Cl\n0.381733 0.118267 0.136790 Cl\n0.618267 0.118267 0.636790 Cl\n",
"nsites": 44,
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"elements": [
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"volume": 1371.634310106064,
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"formula_full": "Hf4 Se16 Cl24",
"formula_reduced": "Hf(Se2Cl3)2",
"formula_anonymous": "AB4C6",
"energy": -196.15048625,
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"updated_at": "2021-11-28T01:37:56.354000Z",
"spacegroup": 138
},
{
"id": "mp-1218954",
"created_at": "2022-09-04T14:47:10.335995Z",
"structure_string": "Sn1 Pb4 S5\n1.0\n-2.104240 2.104240 15.043745\n2.104240 -2.104240 15.043745\n2.104240 2.104240 -15.043745\nSn Pb S\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sn\n0.400470 0.400470 0.000000 Pb\n0.800193 0.800193 0.000000 Pb\n0.199807 0.199807 0.000000 Pb\n0.599530 0.599530 0.000000 Pb\n0.500000 0.500000 0.000000 S\n0.700087 0.700087 0.000000 S\n0.098680 0.098680 0.000000 S\n0.901320 0.901320 0.000000 S\n0.299913 0.299913 0.000000 S\n",
"nsites": 10,
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"elements": [
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"Pb",
"S"
],
"chemical_system": "Pb-S-Sn",
"density": 6.904268633718987,
"density_atomic": 0.03753129082532801,
"volume": 266.4443396455604,
"volume_molar": 16.04565318050813,
"formula_full": "Sn1 Pb4 S5",
"formula_reduced": "SnPb4S5",
"formula_anonymous": "AB4C5",
"energy": -46.99918585,
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"spacegroup": 139
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{
"id": "mp-1196343",
"created_at": "2022-09-04T14:47:10.627104Z",
"structure_string": "Rb8 Ba2 V12 O36\n1.0\n7.794018 -7.009113 0.000000\n7.794018 7.009113 0.000000\n1.490766 0.000000 10.375548\nRb Ba V O\n8 2 12 36\ndirect\n0.499624 0.499624 0.499624 Rb\n0.999624 0.999624 0.999624 Rb\n0.915386 0.085235 0.496901 Rb\n0.496901 0.915386 0.085235 Rb\n0.085235 0.496901 0.915386 Rb\n0.996901 0.585235 0.415386 Rb\n0.415386 0.996901 0.585235 Rb\n0.585235 0.415386 0.996901 Rb\n0.267433 0.267433 0.267433 Ba\n0.767433 0.767433 0.767433 Ba\n0.798975 0.669060 0.102346 V\n0.102346 0.798975 0.669060 V\n0.669060 0.102346 0.798975 V\n0.602346 0.169060 0.298975 V\n0.298975 0.602346 0.169060 V\n0.169060 0.298975 0.602346 V\n0.705836 0.833668 0.387425 V\n0.387425 0.705836 0.833668 V\n0.833668 0.387425 0.705836 V\n0.887425 0.333668 0.205836 V\n0.205836 0.887425 0.333668 V\n0.333668 0.205836 0.887425 V\n0.004341 0.348686 0.659424 O\n0.659424 0.004341 0.348686 O\n0.348686 0.659424 0.004341 O\n0.159424 0.848686 0.504341 O\n0.504341 0.159424 0.848686 O\n0.848686 0.504341 0.159424 O\n0.174619 0.163046 0.529060 O\n0.529060 0.174619 0.163046 O\n0.163046 0.529060 0.174619 O\n0.029060 0.663046 0.674619 O\n0.674619 0.029060 0.663046 O\n0.663046 0.674619 0.029060 O\n0.772417 0.764236 0.239446 O\n0.239446 0.772417 0.764236 O\n0.764236 0.239446 0.772417 O\n0.739446 0.264236 0.272417 O\n0.272417 0.739446 0.264236 O\n0.264236 0.272417 0.739446 O\n0.911565 0.727080 0.991183 O\n0.991183 0.911565 0.727080 O\n0.727080 0.991183 0.911565 O\n0.491183 0.227080 0.411565 O\n0.411565 0.491183 0.227080 O\n0.227080 0.411565 0.491183 O\n0.993374 0.313841 0.318696 O\n0.318696 0.993374 0.313841 O\n0.313841 0.318696 0.993374 O\n0.818696 0.813841 0.493374 O\n0.493374 0.818696 0.813841 O\n0.813841 0.493374 0.818696 O\n0.575279 0.764904 0.454216 O\n0.454216 0.575279 0.764904 O\n0.764904 0.454216 0.575279 O\n0.954216 0.264904 0.075279 O\n0.075279 0.954216 0.264904 O\n0.264904 0.075279 0.954216 O\n",
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"elements": [
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"V",
"O"
],
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"density": 3.1430195877045914,
"density_atomic": 0.051163764100371836,
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"formula_full": "Rb8 Ba2 V12 O36",
"formula_reduced": "Rb4BaV6O18",
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"energy": -444.48346425,
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"updated_at": "2021-11-28T01:37:54.101000Z",
"spacegroup": 161
},
{
"id": "mp-753048",
"created_at": "2022-09-04T14:46:14.070665Z",
"structure_string": "Ti3 Sn3 O12\n1.0\n3.347236 4.594969 0.000000\n-3.347236 4.594969 0.000000\n0.000000 2.855724 6.876495\nTi Sn O\n3 3 12\ndirect\n0.676028 0.676028 0.314257 Ti\n0.654970 0.654970 0.819277 Ti\n0.994830 0.994830 0.000300 Ti\n0.336859 0.336859 0.166209 Sn\n0.332168 0.332168 0.671072 Sn\n0.998610 0.998610 0.501776 Sn\n0.633390 0.016170 0.677303 O\n0.966522 0.373429 0.339033 O\n0.093684 0.093684 0.715313 O\n0.447206 0.447206 0.366974 O\n0.770948 0.770948 0.044070 O\n0.899445 0.899445 0.288906 O\n0.571388 0.571388 0.628092 O\n0.220293 0.220293 0.974227 O\n0.373429 0.966522 0.339033 O\n0.704769 0.309292 0.988429 O\n0.016170 0.633390 0.677303 O\n0.309292 0.704769 0.988429 O\n",
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],
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"density": 5.430199298931047,
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"formula_full": "Ti3 Sn3 O12",
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{
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"created_at": "2022-09-04T14:46:10.619062Z",
"structure_string": "Co4 H4 Ru12 C52 O52\n1.0\n15.314071 0.000000 0.000000\n0.000000 8.556525 0.000000\n0.000000 4.249042 15.217916\nCo H Ru C O\n4 4 12 52 52\ndirect\n0.906649 0.103514 0.826628 Co\n0.593351 0.103514 0.326628 Co\n0.093351 0.896486 0.173372 Co\n0.406649 0.896486 0.673372 Co\n0.932853 0.247075 0.634164 H\n0.567147 0.247075 0.134164 H\n0.067147 0.752925 0.365836 H\n0.432853 0.752925 0.865836 H\n0.925903 0.425665 0.803106 Ru\n0.574097 0.425665 0.303106 Ru\n0.074097 0.574335 0.196894 Ru\n0.425903 0.574335 0.696894 Ru\n0.026135 0.257433 0.701883 Ru\n0.473865 0.257433 0.201883 Ru\n0.973865 0.742567 0.298117 Ru\n0.526135 0.742567 0.798117 Ru\n0.830901 0.286292 0.681577 Ru\n0.669099 0.286292 0.181577 Ru\n0.169099 0.713708 0.318423 Ru\n0.330901 0.713708 0.818423 Ru\n0.827962 0.493020 0.858937 C\n0.672038 0.493020 0.358937 C\n0.172038 0.506980 0.141063 C\n0.327962 0.506980 0.641063 C\n0.016059 0.491622 0.869924 C\n0.483941 0.491622 0.369924 C\n0.983941 0.508378 0.130076 C\n0.516059 0.508378 0.630076 C\n0.936730 0.628473 0.715953 C\n0.563270 0.628473 0.215953 C\n0.063270 0.371527 0.284047 C\n0.436730 0.371527 0.784047 C\n0.122253 0.280640 0.774246 C\n0.377747 0.280640 0.274246 C\n0.877747 0.719360 0.225754 C\n0.622253 0.719360 0.725754 C\n0.049156 0.460440 0.618535 C\n0.450844 0.460440 0.118535 C\n0.950844 0.539560 0.381465 C\n0.549156 0.539560 0.881465 C\n0.082398 0.129605 0.633710 C\n0.417602 0.129605 0.133710 C\n0.917602 0.870395 0.366290 C\n0.582398 0.870395 0.866290 C\n0.782350 0.199921 0.590901 C\n0.717650 0.199921 0.090901 C\n0.217650 0.800079 0.409099 C\n0.282350 0.800079 0.909099 C\n0.726224 0.313802 0.741353 C\n0.773776 0.313802 0.241353 C\n0.273776 0.686198 0.258647 C\n0.226224 0.686198 0.758647 C\n0.828318 0.502176 0.604755 C\n0.671682 0.502176 0.104755 C\n0.171682 0.497824 0.395245 C\n0.328318 0.497824 0.895245 C\n0.932594 0.208852 0.914419 C\n0.567406 0.208852 0.414419 C\n0.067406 0.791148 0.085581 C\n0.432594 0.791148 0.585581 C\n0.828065 0.030954 0.755054 C\n0.671935 0.030954 0.255054 C\n0.171935 0.969046 0.244946 C\n0.328065 0.969046 0.744946 C\n0.007710 0.012766 0.799579 C\n0.492290 0.012766 0.299579 C\n0.992290 0.987234 0.200421 C\n0.507710 0.987234 0.700421 C\n0.871567 0.940395 0.912799 C\n0.628433 0.940395 0.412799 C\n0.128433 0.059605 0.087201 C\n0.371567 0.059605 0.587201 C\n0.769433 0.534370 0.894422 O\n0.730567 0.534370 0.394422 O\n0.230567 0.465630 0.105578 O\n0.269433 0.465630 0.605578 O\n0.069206 0.529583 0.912749 O\n0.430794 0.529583 0.412749 O\n0.930794 0.470417 0.087251 O\n0.569206 0.470417 0.587251 O\n0.945173 0.758011 0.669412 O\n0.554827 0.758011 0.169412 O\n0.054827 0.241989 0.330588 O\n0.445173 0.241989 0.830588 O\n0.180520 0.296579 0.818098 O\n0.319480 0.296579 0.318098 O\n0.819480 0.703421 0.181902 O\n0.680520 0.703421 0.681902 O\n0.064802 0.579006 0.564601 O\n0.435198 0.579006 0.064601 O\n0.935198 0.420994 0.435399 O\n0.564802 0.420994 0.935399 O\n0.119034 0.053627 0.594516 O\n0.380966 0.053627 0.094516 O\n0.880966 0.946373 0.405484 O\n0.619034 0.946373 0.905484 O\n0.752413 0.147886 0.537092 O\n0.747587 0.147886 0.037092 O\n0.247587 0.852114 0.462908 O\n0.252413 0.852114 0.962908 O\n0.662436 0.324636 0.778979 O\n0.837564 0.324636 0.278979 O\n0.337564 0.675364 0.221021 O\n0.162436 0.675364 0.721021 O\n0.823519 0.626484 0.552842 O\n0.676481 0.626484 0.052842 O\n0.176481 0.373516 0.447158 O\n0.323519 0.373516 0.947158 O\n0.950284 0.184272 0.989248 O\n0.549716 0.184272 0.489248 O\n0.049716 0.815728 0.010752 O\n0.450284 0.815728 0.510752 O\n0.790835 0.913748 0.749005 O\n0.709165 0.913748 0.249005 O\n0.209165 0.086252 0.250995 O\n0.290835 0.086252 0.750995 O\n0.051480 0.895047 0.815578 O\n0.448520 0.895047 0.315578 O\n0.948520 0.104953 0.184422 O\n0.551480 0.104953 0.684422 O\n0.847011 0.833115 0.969354 O\n0.652989 0.833115 0.469354 O\n0.152989 0.166885 0.030646 O\n0.347011 0.166885 0.530646 O\n",
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"formula_full": "Co4 H4 Ru12 C52 O52",
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{
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