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{
"id": "mp-1246752",
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"structure_string": "Rh4 C6 N12\n1.0\n9.903424 -0.180169 -0.110912\n1.682343 5.344708 0.000014\n-26.345592 8.292808 5.104491\nRh C N\n4 6 12\ndirect\n0.000016 0.999995 0.165010 Rh\n0.999996 0.000009 0.665000 Rh\n0.999982 0.000008 0.835010 Rh\n0.000002 0.999994 0.335016 Rh\n0.961148 0.679614 0.070391 C\n0.000000 0.679617 0.750010 C\n0.038856 0.640766 0.429627 C\n0.961150 0.359234 0.570393 C\n0.038863 0.320377 0.929631 C\n0.999988 0.320388 0.250004 C\n0.873765 0.752915 0.084497 N\n0.132517 0.620404 0.837413 N\n0.993736 0.626674 0.457821 N\n0.873774 0.373324 0.584500 N\n0.993755 0.379578 0.957826 N\n0.132500 0.247084 0.337408 N\n0.126252 0.247076 0.915527 N\n0.867475 0.379596 0.162602 N\n0.006256 0.373332 0.542195 N\n0.126227 0.626684 0.415519 N\n0.006265 0.620409 0.042199 N\n0.867475 0.752922 0.662602 N\n",
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{
"id": "mp-1222488",
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"structure_string": "Lu4 Al4 Fe4\n1.0\n-2.577786 -4.546740 0.000000\n-5.226468 0.040934 0.000000\n0.000000 0.000000 -8.538178\nLu Al Fe\n4 4 4\ndirect\n0.333281 0.333288 0.553185 Lu\n0.669226 0.669223 0.426028 Lu\n0.669226 0.669223 0.073972 Lu\n0.333281 0.333288 0.946815 Lu\n0.994303 0.994333 0.485084 Al\n0.994303 0.994333 0.014916 Al\n0.834699 0.340562 0.750000 Al\n0.340558 0.834703 0.750000 Al\n0.832969 0.832967 0.750000 Fe\n0.180043 0.644407 0.250000 Fe\n0.644413 0.180007 0.250000 Fe\n0.173698 0.173666 0.250000 Fe\n",
"nsites": 12,
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"elements": [
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"volume": 203.79700400863558,
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"formula_full": "Lu4 Al4 Fe4",
"formula_reduced": "LuAlFe",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:52.744000Z",
"spacegroup": 38
},
{
"id": "mp-546862",
"created_at": "2022-09-04T14:45:12.766728Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n1.996263 5.991942 0.000000\n-1.996263 5.991942 0.000000\n0.000000 4.246020 6.675071\nHg Pb Cl O\n1 2 2 2\ndirect\n0.000000 0.000000 0.500000 Hg\n0.182725 0.182725 0.745176 Pb\n0.817275 0.817275 0.254824 Pb\n0.566682 0.566682 0.165900 Cl\n0.433318 0.433318 0.834100 Cl\n0.806588 0.806588 0.566713 O\n0.193412 0.193412 0.433287 O\n",
"nsites": 7,
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"elements": [
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"Pb",
"Cl",
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],
"chemical_system": "Cl-Hg-O-Pb",
"density": 7.465152115547622,
"density_atomic": 0.04383558398127808,
"volume": 159.6876182370391,
"volume_molar": 13.73801878075132,
"formula_full": "Hg1 Pb2 Cl2 O2",
"formula_reduced": "HgPb2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy": -30.821707159999995,
"energy_per_atom": -4.403101022857142,
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"updated_at": "2021-11-28T01:36:53.545000Z",
"spacegroup": 12
},
{
"id": "mp-562283",
"created_at": "2022-09-04T14:45:07.403467Z",
"structure_string": "Ge1 Pb3 O5\n1.0\n3.788586 -3.844613 0.000000\n3.788586 3.844613 0.000000\n0.000000 0.000000 5.500928\nGe Pb O\n1 3 5\ndirect\n0.000000 0.000000 0.516627 Ge\n0.500000 0.500000 0.548134 Pb\n0.000000 0.500000 0.021466 Pb\n0.500000 0.000000 0.021466 Pb\n0.186546 0.813454 0.709460 O\n0.809321 0.809321 0.327228 O\n0.190679 0.190679 0.327228 O\n0.813454 0.186546 0.709460 O\n0.500000 0.500000 0.969012 O\n",
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"elements": [
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"chemical_system": "Ge-O-Pb",
"density": 8.02282433129631,
"density_atomic": 0.056162544142509555,
"volume": 160.24915070020626,
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"formula_full": "Ge1 Pb3 O5",
"formula_reduced": "GePb3O5",
"formula_anonymous": "AB3C5",
"energy": -55.215840830000005,
"energy_per_atom": -6.1350934255555565,
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"updated_at": "2021-11-28T01:36:48.259000Z",
"spacegroup": 35
},
{
"id": "mp-760008",
"created_at": "2022-09-04T14:45:07.428179Z",
"structure_string": "Li12 Fe4 P8 O32\n1.0\n-0.026779 5.821166 -4.796228\n-0.026605 -5.822010 -4.797243\n-10.293573 -0.000240 -4.553058\nLi Fe P O\n12 4 8 32\ndirect\n0.357086 0.607894 0.935668 Li\n0.857087 0.107895 0.935669 Li\n0.142092 0.892927 0.064333 Li\n0.642092 0.392927 0.064332 Li\n0.237590 0.484618 0.769874 Li\n0.737590 0.984619 0.769873 Li\n0.265319 0.012476 0.230127 Li\n0.765318 0.512476 0.230127 Li\n0.248978 0.749527 0.501543 Li\n0.748978 0.249527 0.501544 Li\n0.500472 0.501027 0.498450 Li\n0.000472 0.001026 0.498448 Li\n0.773256 0.522518 0.725998 Fe\n0.727436 0.976823 0.274005 Fe\n0.273240 0.022495 0.725991 Fe\n0.227433 0.476825 0.274022 Fe\n0.977531 0.727047 0.902852 P\n0.477544 0.227065 0.902856 P\n0.522908 0.772508 0.097149 P\n0.022895 0.272501 0.097151 P\n0.115406 0.364717 0.588754 P\n0.615411 0.864718 0.588748 P\n0.385300 0.134549 0.411242 P\n0.885283 0.634544 0.411249 P\n0.054611 0.303944 0.953157 O\n0.554609 0.803939 0.953157 O\n0.446056 0.195388 0.046848 O\n0.946052 0.695389 0.046846 O\n0.826575 0.576297 0.883328 O\n0.326568 0.076308 0.883324 O\n0.673692 0.923437 0.116669 O\n0.173688 0.423439 0.116677 O\n0.457821 0.707155 0.587593 O\n0.957828 0.207166 0.587589 O\n0.042729 0.792293 0.412411 O\n0.542725 0.292292 0.412409 O\n0.250514 0.999827 0.550932 O\n0.750510 0.499820 0.550930 O\n0.250057 0.499618 0.449066 O\n0.750058 0.999612 0.449066 O\n0.979561 0.937957 0.829698 O\n0.479558 0.437962 0.829703 O\n0.188396 0.729117 0.829461 O\n0.688394 0.229121 0.829469 O\n0.311948 0.770439 0.170326 O\n0.811947 0.270447 0.170323 O\n0.520876 0.561694 0.170514 O\n0.020879 0.061696 0.170515 O\n0.042482 0.503688 0.660104 O\n0.542495 0.003694 0.660103 O\n0.254244 0.291625 0.660047 O\n0.754248 0.791631 0.660040 O\n0.246469 0.207512 0.339839 O\n0.746465 0.707515 0.339843 O\n0.458384 0.995603 0.340005 O\n0.958379 0.495603 0.340008 O\n",
"nsites": 56,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0879736788858887,
"density_atomic": 0.09765059949123893,
"volume": 573.4731818520402,
"volume_molar": 6.167028969996542,
"formula_full": "Li12 Fe4 P8 O32",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -401.61463367,
"energy_per_atom": -7.171689886964286,
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"updated_at": "2021-11-28T01:36:48.442000Z",
"spacegroup": 11
},
{
"id": "mp-1220250",
"created_at": "2022-09-04T14:45:07.434388Z",
"structure_string": "Nd4 Fe4 As4 O3 F1\n1.0\n-2.864071 2.864071 9.107580\n2.864071 -2.864071 9.107580\n2.864071 2.864071 -9.107580\nNd Fe As O F\n4 4 4 3 1\ndirect\n0.690311 0.690311 0.520327 Nd\n0.169985 0.169985 0.479673 Nd\n0.309689 0.830015 0.000000 Nd\n0.830015 0.309689 0.000000 Nd\n0.249772 0.249772 0.000000 Fe\n0.750228 0.750228 0.000000 Fe\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.409840 0.409840 0.502357 As\n0.907482 0.907482 0.497643 As\n0.590160 0.092518 0.000000 As\n0.092518 0.590160 0.000000 As\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.484865086004981,
"density_atomic": 0.053541364730081135,
"volume": 298.83437003634543,
"volume_molar": 11.247641501779992,
"formula_full": "Nd4 Fe4 As4 O3 F1",
"formula_reduced": "Nd4Fe4As4O3F",
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"energy": -115.02338013,
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"updated_at": "2021-11-28T01:36:50.735000Z",
"spacegroup": 121
},
{
"id": "mp-1110932",
"created_at": "2022-09-04T14:45:07.448409Z",
"structure_string": "K2 Na1 Pr1 Br6\n1.0\n0.000000 5.786712 5.786712\n5.786712 0.000000 5.786712\n5.786712 5.786712 0.000000\nK Na Pr Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.749980 0.250020 0.250020 Br\n0.250020 0.250020 0.749980 Br\n0.250020 0.749980 0.749980 Br\n0.250020 0.749980 0.250020 Br\n0.749980 0.250020 0.749980 Br\n0.749980 0.749980 0.250020 Br\n",
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"elements": [
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"Pr",
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],
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"volume": 387.5480900563017,
"volume_molar": 23.338691495882056,
"formula_full": "K2 Na1 Pr1 Br6",
"formula_reduced": "K2NaPrBr6",
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"energy": -38.75848217,
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{
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"structure_string": "Li5 Cu2 Ni5 O12\n1.0\n4.309687 2.621231 0.000000\n-4.309687 2.621231 0.000000\n0.000000 1.237829 9.554280\nLi Cu Ni O\n5 2 5 12\ndirect\n0.837276 0.652596 0.255959 Li\n0.661257 0.840640 0.745807 Li\n0.347404 0.162724 0.744041 Li\n0.159360 0.338743 0.254193 Li\n0.080312 0.919688 0.500000 Li\n0.739670 0.260330 0.500000 Cu\n0.256456 0.743544 0.000000 Cu\n0.918654 0.081346 0.000000 Ni\n0.001477 0.498042 0.747166 Ni\n0.501958 0.998523 0.252834 Ni\n0.591837 0.408163 0.000000 Ni\n0.410033 0.589967 0.500000 Ni\n0.014525 0.228039 0.614194 O\n0.771961 0.985475 0.385806 O\n0.831058 0.323042 0.141130 O\n0.676958 0.168942 0.858870 O\n0.681564 0.522893 0.613187 O\n0.477107 0.318436 0.386813 O\n0.536824 0.715999 0.110792 O\n0.284001 0.463176 0.889208 O\n0.328591 0.815452 0.631887 O\n0.184548 0.671409 0.368113 O\n0.225449 0.018281 0.115912 O\n0.981719 0.774551 0.884088 O\n",
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{
"id": "mp-770571",
"created_at": "2022-09-04T14:45:07.521480Z",
"structure_string": "Ho8 W4 O24\n1.0\n5.265059 0.000000 0.000000\n0.000000 9.120012 0.000000\n0.000000 0.000000 9.976477\nHo W O\n8 4 24\ndirect\n0.019540 0.396920 0.034566 Ho\n0.037755 0.280608 0.628120 Ho\n0.462245 0.719392 0.128120 Ho\n0.480460 0.603080 0.534566 Ho\n0.519540 0.103080 0.965434 Ho\n0.537755 0.219392 0.371880 Ho\n0.962245 0.780608 0.871880 Ho\n0.980460 0.896920 0.465434 Ho\n0.039492 0.005008 0.152234 W\n0.460508 0.994992 0.652234 W\n0.539492 0.494992 0.847766 W\n0.960508 0.505008 0.347766 W\n0.086103 0.657481 0.469864 O\n0.176796 0.547344 0.201164 O\n0.179715 0.861117 0.681073 O\n0.193724 0.859041 0.264840 O\n0.232290 0.385372 0.432853 O\n0.250751 0.090041 0.505703 O\n0.249249 0.909959 0.005703 O\n0.267710 0.614628 0.932853 O\n0.306276 0.140959 0.764840 O\n0.320285 0.138883 0.181073 O\n0.323204 0.452656 0.701164 O\n0.413897 0.342519 0.969864 O\n0.586103 0.842519 0.530136 O\n0.676796 0.952656 0.798836 O\n0.679715 0.638883 0.318927 O\n0.693724 0.640959 0.735160 O\n0.732290 0.114628 0.567147 O\n0.750751 0.409959 0.494297 O\n0.749249 0.590041 0.994297 O\n0.767710 0.885372 0.067147 O\n0.806276 0.359041 0.235160 O\n0.820285 0.361117 0.818927 O\n0.823204 0.047344 0.298836 O\n0.913897 0.157481 0.030136 O\n",
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"formula_full": "Ho8 W4 O24",
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{
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}