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{
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{
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"structure_string": "Sr16 U8 O36\n1.0\n0.000000 6.238110 0.000000\n-0.002151 0.000000 8.666627\n18.166096 0.000000 -0.013545\nSr U O\n16 8 36\ndirect\n0.498703 0.499138 0.999175 Sr\n0.501297 0.500862 0.334158 Sr\n0.001297 0.999138 0.499175 Sr\n0.998703 0.000862 0.834158 Sr\n0.049649 0.257047 0.331046 Sr\n0.044268 0.246075 0.662680 Sr\n0.050734 0.252261 0.993261 Sr\n0.455732 0.746075 0.162680 Sr\n0.449266 0.752261 0.493261 Sr\n0.450351 0.757047 0.831046 Sr\n0.950351 0.742953 0.002287 Sr\n0.949266 0.747739 0.340073 Sr\n0.955732 0.753925 0.670653 Sr\n0.544268 0.253925 0.170653 Sr\n0.549649 0.242953 0.502287 Sr\n0.550734 0.247739 0.840073 Sr\n0.000000 0.500000 0.166667 U\n0.995721 0.502658 0.502131 U\n0.004279 0.497342 0.831202 U\n0.504279 0.002658 0.002131 U\n0.495721 0.997342 0.331202 U\n0.500000 0.000000 0.666667 U\n0.500000 0.500000 0.666667 U\n0.000000 0.000000 0.166667 U\n0.175437 0.555535 0.072674 O\n0.179329 0.553348 0.407471 O\n0.208144 0.555307 0.729558 O\n0.291856 0.055307 0.229558 O\n0.324563 0.055535 0.572674 O\n0.320671 0.053348 0.907471 O\n0.824563 0.444465 0.260659 O\n0.791856 0.444693 0.603776 O\n0.820671 0.446652 0.925862 O\n0.708144 0.944693 0.103776 O\n0.679329 0.946652 0.425862 O\n0.675437 0.944465 0.760659 O\n0.448979 0.227523 0.039603 O\n0.448455 0.225261 0.367994 O\n0.457650 0.261878 0.702002 O\n0.042350 0.761878 0.202002 O\n0.051021 0.727523 0.539603 O\n0.051545 0.725261 0.867994 O\n0.551021 0.772477 0.293730 O\n0.542350 0.738122 0.631331 O\n0.551545 0.774739 0.965340 O\n0.957650 0.238122 0.131331 O\n0.948455 0.274739 0.465340 O\n0.948979 0.272477 0.793730 O\n0.718529 0.558441 0.109463 O\n0.716609 0.569478 0.443269 O\n0.695087 0.560265 0.762101 O\n0.804913 0.060265 0.262101 O\n0.781471 0.058441 0.609463 O\n0.783391 0.069478 0.943269 O\n0.281471 0.441559 0.223870 O\n0.304913 0.439735 0.571232 O\n0.283391 0.430522 0.890065 O\n0.195087 0.939735 0.071232 O\n0.216609 0.930522 0.390064 O\n0.218529 0.941559 0.723870 O\n",
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"formula_full": "Sr16 U8 O36",
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"energy": -509.80826314000007,
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"updated_at": "2021-11-28T01:34:49.064000Z",
"spacegroup": 14
},
{
"id": "mp-759590",
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"structure_string": "Fe4 O7 F1\n1.0\n-3.015815 3.217632 3.321329\n3.015815 -3.217632 3.321329\n3.015815 3.217632 -3.321329\nFe O F\n4 7 1\ndirect\n0.730004 0.730004 0.000000 Fe\n0.756117 0.256117 0.500000 Fe\n0.258427 0.516220 0.257793 Fe\n0.258427 0.000634 0.742207 Fe\n0.452126 0.952126 0.500000 O\n0.432465 0.432465 0.000000 O\n0.943079 0.497315 0.939932 O\n0.943079 0.003147 0.445764 O\n0.557383 0.497315 0.554236 O\n0.557383 0.003147 0.060068 O\n0.064845 0.564845 0.500000 O\n0.046664 0.046664 0.000000 F\n",
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"volume": 128.91782155869342,
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"formula_full": "Fe4 O7 F1",
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"formula_anonymous": "AB4C7",
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{
"id": "mp-1183397",
"created_at": "2022-09-04T14:40:21.789467Z",
"structure_string": "Co1 B1 O3\n1.0\n3.354742 0.000000 0.000000\n0.000000 3.354742 0.000000\n0.000000 0.000000 3.354742\nCo B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 37.75525238159948,
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"formula_full": "Co1 B1 O3",
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"updated_at": "2021-11-28T01:34:50.313000Z",
"spacegroup": 221
},
{
"id": "mp-1236192",
"created_at": "2022-09-04T14:40:15.632092Z",
"structure_string": "Li1 Pu2 Te1 O2\n1.0\n4.036151 0.002970 0.002063\n0.002970 4.036151 0.002063\n-2.016180 -2.016180 6.736992\nLi Pu Te O\n1 2 1 2\ndirect\n0.824532 0.824532 0.644581 Li\n0.338008 0.338008 0.673795 Pu\n0.633791 0.633791 0.270106 Pu\n0.009747 0.009747 0.020455 Te\n0.254985 0.755605 0.510346 O\n0.755605 0.254985 0.510346 O\n",
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"formula_full": "Li1 Pu2 Te1 O2",
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{
"id": "mp-555331",
"created_at": "2022-09-04T14:40:26.908191Z",
"structure_string": "K2 Gd2 Pd2 O6\n1.0\n1.969770 6.584959 0.000000\n-1.969770 6.584959 0.000000\n0.000000 1.871716 7.314428\nK Gd Pd O\n2 2 2 6\ndirect\n0.644582 0.644582 0.435270 K\n0.355418 0.355418 0.564730 K\n0.650192 0.650192 0.923832 Gd\n0.349808 0.349808 0.076168 Gd\n0.992244 0.992244 0.777242 Pd\n0.007756 0.007756 0.222758 Pd\n0.828330 0.828330 0.870559 O\n0.847132 0.847132 0.268828 O\n0.492994 0.492994 0.819058 O\n0.171670 0.171670 0.129441 O\n0.507006 0.507006 0.180942 O\n0.152868 0.152868 0.731172 O\n",
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"volume": 189.74876544859617,
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"formula_full": "K2 Gd2 Pd2 O6",
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{
"id": "mp-771006",
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"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n0.107872 -0.026997 5.177763\n8.927833 6.845036 0.204964\n-8.586822 6.388039 -0.275018\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.757490 0.154306 0.071054 Na\n0.757599 0.654120 0.570781 Na\n0.257576 0.382048 0.123433 Na\n0.257318 0.881969 0.623731 Na\n0.749775 0.620891 0.877262 Na\n0.748331 0.120883 0.377702 Na\n0.229328 0.164876 0.873791 Li\n0.230762 0.664723 0.373655 Li\n0.765092 0.839168 0.123766 Li\n0.762316 0.339839 0.624014 Li\n0.245763 0.855890 0.945084 Li\n0.244499 0.355640 0.444897 Li\n0.784597 0.052073 0.705549 Fe\n0.217770 0.445563 0.789795 Fe\n0.786025 0.551825 0.205765 Fe\n0.218182 0.945485 0.289857 Fe\n0.715072 0.330938 0.911388 P\n0.715392 0.830845 0.411163 P\n0.291781 0.668464 0.083003 P\n0.289774 0.168522 0.582971 P\n0.711827 0.402467 0.362847 C\n0.713083 0.902477 0.862817 C\n0.280349 0.594499 0.641450 C\n0.280322 0.094659 0.141567 C\n0.296809 0.167513 0.066947 O\n0.297011 0.667401 0.566980 O\n0.954803 0.414341 0.343702 O\n0.955971 0.913924 0.843273 O\n0.536797 0.460196 0.308093 O\n0.537935 0.960495 0.808361 O\n0.827494 0.195791 0.875879 O\n0.828169 0.695719 0.375750 O\n0.794330 0.387569 0.057418 O\n0.794578 0.887517 0.557167 O\n0.413502 0.328748 0.895549 O\n0.413867 0.828510 0.395337 O\n0.177648 0.599009 0.173746 O\n0.175983 0.098829 0.673597 O\n0.823452 0.404218 0.823265 O\n0.823640 0.904072 0.322988 O\n0.592512 0.670691 0.102746 O\n0.590490 0.170948 0.602889 O\n0.216329 0.607961 0.938437 O\n0.214210 0.108102 0.438394 O\n0.181424 0.804779 0.111885 O\n0.179289 0.304804 0.611906 O\n0.487076 0.547312 0.684677 O\n0.487219 0.048337 0.185550 O\n0.056649 0.565227 0.673734 O\n0.056715 0.064624 0.173122 O\n0.638601 0.835650 0.935662 O\n0.637481 0.335536 0.435607 O\n",
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
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{
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"created_at": "2022-09-04T14:40:22.407874Z",
"structure_string": "Ce2 Mn3 Cu9\n1.0\n0.000000 0.000000 -4.927466\n-3.304224 3.304224 2.463732\n6.279929 6.279929 0.000000\nCe Mn Cu\n2 3 9\ndirect\n0.000000 0.000000 0.003652 Ce\n0.500000 0.000000 0.497707 Ce\n0.000000 0.000000 0.301748 Mn\n0.500000 0.000000 0.808221 Mn\n0.500000 0.000000 0.191876 Mn\n0.000000 0.000000 0.692298 Cu\n0.806817 0.613635 0.501075 Cu\n0.303773 0.607546 0.000262 Cu\n0.696227 0.392454 0.000262 Cu\n0.193183 0.386365 0.501075 Cu\n0.000000 0.500000 0.251421 Cu\n0.500000 0.500000 0.749491 Cu\n0.500000 0.500000 0.251421 Cu\n0.000000 0.500000 0.749491 Cu\n",
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"formula_full": "Ce2 Mn3 Cu9",
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{
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"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n6.678921 0.000000 0.000000\n0.000000 7.259479 0.000000\n0.000000 0.000000 11.629426\nZr Cr Cu S\n4 4 4 16\ndirect\n0.704889 0.000000 0.309779 Zr\n0.295111 0.500000 0.809779 Zr\n0.818349 0.000000 0.008302 Zr\n0.181651 0.500000 0.508302 Zr\n0.807552 0.500000 0.729518 Cr\n0.192448 0.000000 0.229518 Cr\n0.649153 0.500000 0.964414 Cr\n0.350847 0.000000 0.464414 Cr\n0.959782 0.000000 0.628082 Cu\n0.580257 0.500000 0.409323 Cu\n0.040218 0.500000 0.128082 Cu\n0.419743 0.000000 0.909323 Cu\n0.941757 0.210553 0.166413 S\n0.594525 0.261866 0.836482 S\n0.058243 0.289447 0.666413 S\n0.405475 0.238134 0.336482 S\n0.405475 0.761866 0.336482 S\n0.058243 0.710553 0.666413 S\n0.594525 0.738134 0.836482 S\n0.941757 0.789447 0.166413 S\n0.643441 0.000000 0.542705 S\n0.908400 0.500000 0.382290 S\n0.356559 0.500000 0.042705 S\n0.091600 0.000000 0.882290 S\n0.976685 0.500000 0.914736 S\n0.473586 0.000000 0.105061 S\n0.023315 0.000000 0.414736 S\n0.526414 0.500000 0.605061 S\n",
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{
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"structure_string": "Cs6 Bi4\n1.0\n5.299366 5.128676 0.000000\n-5.299366 5.128676 0.000000\n0.000000 2.563995 9.993599\nCs Bi\n6 4\ndirect\n0.839797 0.160203 0.750000 Cs\n0.759091 0.663481 0.015389 Cs\n0.160203 0.839797 0.250000 Cs\n0.663481 0.759091 0.515389 Cs\n0.336519 0.240909 0.484611 Cs\n0.240909 0.336519 0.984611 Cs\n0.122388 0.687920 0.660848 Bi\n0.877612 0.312080 0.339152 Bi\n0.687920 0.122388 0.160848 Bi\n0.312080 0.877612 0.839152 Bi\n",
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"formula_full": "Cs6 Bi4",
"formula_reduced": "Cs3Bi2",
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"updated_at": "2021-11-28T01:35:06.547000Z",
"spacegroup": 15
},
{
"id": "mp-754023",
"created_at": "2022-09-04T14:40:15.571872Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.412864 0.032197 -0.027547\n-2.723522 1.556854 4.823458\n2.633126 -7.840047 4.794243\nLi Mn O F\n3 5 1 11\ndirect\n0.139271 0.850510 0.575823 Li\n0.840191 0.128015 0.444081 Li\n0.853661 0.620944 0.924901 Li\n0.122089 0.360280 0.069154 Mn\n0.381517 0.917044 0.175853 Mn\n0.353796 0.378128 0.670342 Mn\n0.643360 0.611506 0.324579 Mn\n0.660766 0.118932 0.829590 Mn\n0.746571 0.228223 0.019909 O\n0.064841 0.532203 0.711457 F\n0.041645 0.020751 0.227175 F\n0.449129 0.871704 0.381801 F\n0.537907 0.615756 0.125901 F\n0.245471 0.270599 0.470089 F\n0.233455 0.780504 0.975866 F\n0.756110 0.721053 0.523999 F\n0.452587 0.394736 0.869023 F\n0.563152 0.130750 0.627688 F\n0.955434 0.479256 0.282305 F\n0.959048 0.969106 0.770464 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
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"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
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"updated_at": "2021-11-28T01:34:51.236000Z",
"spacegroup": 1
},
{
"id": "mp-1102704",
"created_at": "2022-09-04T14:40:22.457556Z",
"structure_string": "Nd2 Fe2 Co6 B2\n1.0\n-2.554438 -4.424416 0.000000\n-2.564631 4.430301 0.000000\n0.000000 0.000000 -6.828926\nNd Fe Co B\n2 2 6 2\ndirect\n0.999979 0.000000 0.000000 Nd\n0.999991 0.000000 0.500000 Nd\n0.333066 0.666199 0.000000 Fe\n0.666868 0.333801 0.000000 Fe\n0.499996 0.000000 0.287668 Co\n0.499992 0.500004 0.287787 Co\n0.999988 0.499996 0.287787 Co\n0.499996 0.000000 0.712332 Co\n0.499992 0.500004 0.712213 Co\n0.999988 0.499996 0.712213 Co\n0.333364 0.666783 0.500000 B\n0.666580 0.333217 0.500000 B\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Fe",
"Co",
"B"
],
"chemical_system": "B-Co-Fe-Nd",
"density": 8.31925973685174,
"density_atomic": 0.07753427688485882,
"volume": 154.7702575187543,
"volume_molar": 7.767068968661556,
"formula_full": "Nd2 Fe2 Co6 B2",
"formula_reduced": "NdFeCo3B",
"formula_anonymous": "ABCD3",
"energy": -85.38733475,
"energy_per_atom": -7.115611229166666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:51.209000Z",
"spacegroup": 191
}
]
}