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{
"id": "mp-19155",
"created_at": "2022-09-04T14:47:16.100693Z",
"structure_string": "Cr4 Hg4 O16\n1.0\n8.856266 0.000000 0.000000\n0.000000 5.604554 0.000000\n0.000000 4.892715 7.675362\nCr Hg O\n4 4 16\ndirect\n0.309477 0.628526 0.158008 Cr\n0.190523 0.628526 0.658008 Cr\n0.809477 0.371474 0.341992 Cr\n0.690523 0.371474 0.841992 Cr\n0.461690 0.089015 0.665905 Hg\n0.961690 0.910985 0.834095 Hg\n0.538310 0.910985 0.334095 Hg\n0.038310 0.089015 0.165905 Hg\n0.275910 0.302266 0.213459 O\n0.775910 0.697734 0.286541 O\n0.724090 0.697734 0.786541 O\n0.224090 0.302266 0.713459 O\n0.420268 0.779762 0.989567 O\n0.920268 0.220238 0.510433 O\n0.579732 0.220238 0.010433 O\n0.079732 0.779762 0.489567 O\n0.357741 0.812008 0.607498 O\n0.857741 0.187992 0.892502 O\n0.642259 0.187992 0.392502 O\n0.142259 0.812008 0.107498 O\n0.106765 0.614440 0.831946 O\n0.606765 0.385560 0.668054 O\n0.893235 0.385560 0.168054 O\n0.393235 0.614440 0.331946 O\n",
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{
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"structure_string": "Be4 N4 F12\n1.0\n4.719892 0.000000 0.000000\n0.000000 4.815126 0.000000\n0.000000 0.000000 12.894820\nBe N F\n4 4 12\ndirect\n0.893750 0.750000 0.815293 Be\n0.393750 0.750000 0.684707 Be\n0.106250 0.250000 0.184707 Be\n0.606250 0.250000 0.315293 Be\n0.028116 0.250000 0.891400 N\n0.528116 0.250000 0.608600 N\n0.971884 0.750000 0.108600 N\n0.471884 0.750000 0.391400 N\n0.207977 0.750000 0.783944 F\n0.707977 0.750000 0.716056 F\n0.792023 0.250000 0.216056 F\n0.292023 0.250000 0.283944 F\n0.808658 0.008537 0.887736 F\n0.308658 0.491463 0.612264 F\n0.191342 0.508537 0.112264 F\n0.691342 0.991463 0.387736 F\n0.191342 0.991463 0.112264 F\n0.691342 0.508537 0.387736 F\n0.808658 0.491463 0.887736 F\n0.308658 0.008537 0.612264 F\n",
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"formula_full": "Be4 N4 F12",
"formula_reduced": "BeNF3",
"formula_anonymous": "ABC3",
"energy": -98.37253333,
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"spacegroup": 62
},
{
"id": "mp-697767",
"created_at": "2022-09-04T14:47:16.143240Z",
"structure_string": "Li4 Mo4 P8 O28\n1.0\n8.271793 0.000000 0.000000\n0.000000 7.321752 0.000000\n0.000000 3.517857 9.206387\nLi Mo P O\n4 4 8 28\ndirect\n0.519922 0.692560 0.274972 Li\n0.980078 0.692560 0.774972 Li\n0.019922 0.307440 0.225028 Li\n0.480078 0.307440 0.725028 Li\n0.498951 0.256210 0.251130 Mo\n0.998951 0.743790 0.248870 Mo\n0.501049 0.743790 0.748870 Mo\n0.001049 0.256210 0.751130 Mo\n0.241031 0.084493 0.042054 P\n0.282990 0.665229 0.049291 P\n0.717010 0.334771 0.950709 P\n0.758969 0.915507 0.957946 P\n0.217010 0.665229 0.549291 P\n0.258969 0.084493 0.542054 P\n0.782990 0.334771 0.450709 P\n0.741031 0.915507 0.457946 P\n0.371838 0.184730 0.095161 O\n0.081887 0.548525 0.649105 O\n0.415380 0.045669 0.633958 O\n0.915380 0.954331 0.866042 O\n0.418113 0.548525 0.149105 O\n0.581887 0.451475 0.850895 O\n0.678320 0.126080 0.935444 O\n0.887766 0.398498 0.889184 O\n0.216348 0.191502 0.878917 O\n0.290252 0.682603 0.890689 O\n0.709748 0.317397 0.109311 O\n0.387766 0.601502 0.610816 O\n0.790252 0.317397 0.609311 O\n0.628162 0.815270 0.904839 O\n0.321680 0.873920 0.064556 O\n0.283652 0.191502 0.378917 O\n0.128162 0.184730 0.595161 O\n0.584620 0.954331 0.366042 O\n0.084620 0.045669 0.133958 O\n0.871838 0.815270 0.404839 O\n0.918113 0.451475 0.350895 O\n0.209748 0.682603 0.390689 O\n0.612234 0.398498 0.389184 O\n0.112234 0.601502 0.110816 O\n0.178320 0.873920 0.564556 O\n0.716348 0.808498 0.621083 O\n0.783652 0.808498 0.121083 O\n0.821680 0.126080 0.435444 O\n",
"nsites": 44,
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"elements": [
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"P",
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],
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"density": 3.297687041148074,
"density_atomic": 0.07891304055417095,
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"formula_full": "Li4 Mo4 P8 O28",
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},
{
"id": "mp-1183962",
"created_at": "2022-09-04T14:47:16.229503Z",
"structure_string": "Eu2 Cd1 Pb1\n1.0\n0.000000 4.008366 4.008366\n4.008366 0.000000 4.008366\n4.008366 4.008366 0.000000\nEu Cd Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pb\n",
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"density": 8.038603630881845,
"density_atomic": 0.031054739219677923,
"volume": 128.8048169300159,
"volume_molar": 19.39201845296467,
"formula_full": "Eu2 Cd1 Pb1",
"formula_reduced": "Eu2CdPb",
"formula_anonymous": "ABC2",
"energy": -27.181286,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:04.084000Z",
"spacegroup": 225
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{
"id": "mp-752478",
"created_at": "2022-09-04T14:47:16.104747Z",
"structure_string": "Na8 Ni2 O8\n1.0\n5.705722 0.000000 0.000000\n2.118312 5.303327 0.000000\n1.407831 2.375725 8.225646\nNa Ni O\n8 2 8\ndirect\n0.765676 0.020536 0.927654 Na\n0.256951 0.549793 0.898036 Na\n0.234324 0.979464 0.072346 Na\n0.743049 0.450207 0.101964 Na\n0.750913 0.905009 0.320917 Na\n0.246468 0.740050 0.482936 Na\n0.753532 0.259950 0.517064 Na\n0.249087 0.094991 0.679083 Na\n0.218648 0.348969 0.255422 Ni\n0.781352 0.651031 0.744578 Ni\n0.523476 0.792544 0.884142 O\n0.978409 0.331567 0.860833 O\n0.021591 0.668433 0.139167 O\n0.476524 0.207456 0.115858 O\n0.024643 0.134946 0.303405 O\n0.356497 0.341846 0.429256 O\n0.975357 0.865054 0.696595 O\n0.643503 0.658154 0.570744 O\n",
"nsites": 18,
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],
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"density": 2.864053411116265,
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"volume": 248.90236845655912,
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"formula_full": "Na8 Ni2 O8",
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"updated_at": "2021-11-28T01:38:02.418000Z",
"spacegroup": 2
},
{
"id": "mp-1571",
"created_at": "2022-09-04T14:47:16.135715Z",
"structure_string": "Pr1 Pd3\n1.0\n4.227506 0.000000 0.000000\n0.000000 4.227506 0.000000\n0.000000 0.000000 4.227506\nPr Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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"formula_full": "Pr1 Pd3",
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"spacegroup": 221
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{
"id": "mp-1173962",
"created_at": "2022-09-04T14:47:16.102566Z",
"structure_string": "Li6 Mn4 O10\n1.0\n5.224248 -0.100689 -0.415747\n2.228041 5.271443 1.587275\n-0.129899 -0.070865 6.505080\nLi Mn O\n6 4 10\ndirect\n0.600012 0.300017 0.200015 Li\n0.600008 0.800018 0.200010 Li\n0.209269 0.095167 0.389326 Li\n0.990809 0.504856 0.010685 Li\n0.391221 0.697885 0.799559 Li\n0.808868 0.902059 0.600539 Li\n0.199229 0.600522 0.398305 Mn\n0.799108 0.403154 0.599392 Mn\n0.000771 0.999404 0.001692 Mn\n0.400863 0.196799 0.800532 Mn\n0.927058 0.940005 0.292081 O\n0.272950 0.660018 0.107969 O\n0.120889 0.543718 0.687099 O\n0.079052 0.056305 0.712865 O\n0.485716 0.718399 0.496940 O\n0.714227 0.881564 0.903070 O\n0.722416 0.338493 0.900304 O\n0.477542 0.261546 0.499657 O\n0.276166 0.138571 0.073755 O\n0.923824 0.461499 0.326205 O\n",
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"formula_full": "Li6 Mn4 O10",
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{
"id": "mp-1203532",
"created_at": "2022-09-04T14:47:16.163130Z",
"structure_string": "K8 Ag36 Te22\n1.0\n0.000000 9.509491 9.509491\n9.509491 0.000000 9.509491\n9.509491 9.509491 0.000000\nK Ag Te\n8 36 22\ndirect\n0.000000 0.000000 0.000000 K\n0.767328 0.767328 0.232672 K\n0.232672 0.767328 0.232672 K\n0.767328 0.232672 0.232672 K\n0.232672 0.232672 0.767328 K\n0.767328 0.232672 0.767328 K\n0.232672 0.767328 0.767328 K\n0.500000 0.500000 0.500000 K\n0.000000 0.613999 0.386001 Ag\n0.000000 0.000000 0.386001 Ag\n0.613999 0.000000 0.386001 Ag\n0.000000 0.386001 0.613999 Ag\n0.613999 0.386001 0.000000 Ag\n0.000000 0.386001 0.000000 Ag\n0.386001 0.000000 0.000000 Ag\n0.386001 0.613999 0.000000 Ag\n0.386001 0.000000 0.613999 Ag\n0.613999 0.000000 0.000000 Ag\n0.000000 0.000000 0.613999 Ag\n0.000000 0.613999 0.000000 Ag\n0.741912 0.741912 0.522452 Ag\n0.993724 0.741912 0.522452 Ag\n0.741912 0.993724 0.522452 Ag\n0.993724 0.522452 0.741912 Ag\n0.741912 0.522452 0.741912 Ag\n0.741912 0.522452 0.993724 Ag\n0.522452 0.993724 0.741912 Ag\n0.522452 0.741912 0.993724 Ag\n0.522452 0.741912 0.741912 Ag\n0.741912 0.741912 0.993724 Ag\n0.741912 0.993724 0.741912 Ag\n0.993724 0.741912 0.741912 Ag\n0.258088 0.258088 0.477548 Ag\n0.006276 0.258088 0.477548 Ag\n0.258088 0.006276 0.477548 Ag\n0.006276 0.477548 0.258088 Ag\n0.258088 0.477548 0.258088 Ag\n0.258088 0.477548 0.006276 Ag\n0.477548 0.006276 0.258088 Ag\n0.477548 0.258088 0.006276 Ag\n0.477548 0.258088 0.258088 Ag\n0.258088 0.258088 0.006276 Ag\n0.258088 0.006276 0.258088 Ag\n0.006276 0.258088 0.258088 Ag\n0.890341 0.890341 0.328978 Te\n0.890341 0.328978 0.890341 Te\n0.328978 0.890341 0.890341 Te\n0.890341 0.890341 0.890341 Te\n0.109659 0.109659 0.671022 Te\n0.109659 0.671022 0.109659 Te\n0.671022 0.109659 0.109659 Te\n0.109659 0.109659 0.109659 Te\n0.815519 0.500000 0.500000 Te\n0.184481 0.815519 0.500000 Te\n0.500000 0.184481 0.500000 Te\n0.184481 0.500000 0.500000 Te\n0.500000 0.815519 0.500000 Te\n0.815519 0.184481 0.500000 Te\n0.500000 0.500000 0.815519 Te\n0.815519 0.500000 0.184481 Te\n0.184481 0.500000 0.815519 Te\n0.500000 0.500000 0.184481 Te\n0.500000 0.184481 0.815519 Te\n0.500000 0.815519 0.184481 Te\n0.750000 0.750000 0.750000 Te\n0.250000 0.250000 0.250000 Te\n",
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],
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"formula_full": "K8 Ag36 Te22",
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{
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"created_at": "2022-09-04T14:47:16.193233Z",
"structure_string": "Li2 Zr4 P6 O24\n1.0\n8.841416 0.000000 0.000000\n4.334057 7.801762 0.000000\n4.405810 2.651360 7.629121\nLi Zr P O\n2 4 6 24\ndirect\n0.860186 0.619062 0.517330 Li\n0.596118 0.790719 0.742989 Li\n0.133897 0.644131 0.070337 Zr\n0.636510 0.160288 0.565069 Zr\n0.353637 0.862518 0.427465 Zr\n0.862680 0.351518 0.940089 Zr\n0.044210 0.251894 0.241627 P\n0.239369 0.046916 0.740604 P\n0.463815 0.530226 0.251507 P\n0.534001 0.484809 0.745072 P\n0.747373 0.953472 0.270116 P\n0.950789 0.755445 0.752872 P\n0.032191 0.304683 0.060055 O\n0.195346 0.066435 0.274499 O\n0.085283 0.399224 0.244036 O\n0.264628 0.032185 0.570410 O\n0.085452 0.223611 0.765491 O\n0.422617 0.041141 0.733493 O\n0.804269 0.116202 0.119344 O\n0.287431 0.593854 0.212845 O\n0.484186 0.343522 0.398160 O\n0.629765 0.512283 0.083778 O\n0.134174 0.763927 0.607524 O\n0.455512 0.670107 0.310174 O\n0.543810 0.346121 0.684855 O\n0.860091 0.237012 0.385179 O\n0.369758 0.503780 0.909911 O\n0.526488 0.674185 0.599758 O\n0.716095 0.423643 0.776018 O\n0.195667 0.881005 0.898919 O\n0.575151 0.956802 0.263951 O\n0.901865 0.769083 0.256284 O\n0.717582 0.952896 0.451474 O\n0.890195 0.618906 0.747145 O\n0.793743 0.939277 0.722850 O\n0.968768 0.697108 0.932432 O\n",
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