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{
"id": "mp-1220289",
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{
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"updated_at": "2021-11-28T01:36:49.806000Z",
"spacegroup": 2
},
{
"id": "mp-1280694",
"created_at": "2022-09-04T14:45:00.083943Z",
"structure_string": "Mg2 Mn2 P2 O10\n1.0\n3.450029 0.078321 4.178509\n2.941557 -6.254841 0.002969\n-0.002359 0.000608 -8.352864\nMg Mn P O\n2 2 2 10\ndirect\n0.354615 0.297433 0.108586 Mg\n0.358185 0.795060 0.746058 Mg\n0.491834 0.491458 0.486440 Mn\n0.494440 0.991781 0.505281 Mn\n0.533409 0.233607 0.871583 P\n0.529735 0.732957 0.159794 P\n0.424593 0.068638 0.725352 O\n0.710777 0.349896 0.840615 O\n0.711761 0.848056 0.369570 O\n0.406982 0.573306 0.191429 O\n0.841066 0.622101 0.175311 O\n0.147210 0.893367 0.871780 O\n0.145383 0.393138 0.771967 O\n0.843695 0.128792 0.168767 O\n0.506091 0.734478 0.591913 O\n0.511172 0.233325 0.414087 O\n",
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"elements": [
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"formula_full": "Mg2 Mn2 P2 O10",
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"energy": -124.082082,
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},
{
"id": "mp-1228431",
"created_at": "2022-09-04T14:45:00.091077Z",
"structure_string": "Ba2 Cu3 Br1 Cl1 O4\n1.0\n-2.782412 2.782412 7.401774\n2.782412 -2.782412 7.401774\n2.782412 2.782412 -7.401774\nBa Cu Br Cl O\n2 3 1 1 4\ndirect\n0.634257 0.634257 0.000000 Ba\n0.365743 0.365743 0.000000 Ba\n0.500128 0.000128 0.500000 Cu\n0.999872 0.499872 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Cl\n0.757023 0.242977 0.000000 O\n0.242977 0.757023 0.000000 O\n0.242977 0.242977 0.485955 O\n0.757023 0.757023 0.514045 O\n",
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"density": 4.670163730067026,
"density_atomic": 0.04799035890497585,
"volume": 229.2127054473742,
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"formula_full": "Ba2 Cu3 Br1 Cl1 O4",
"formula_reduced": "Ba2Cu3BrClO4",
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{
"id": "mp-978832",
"created_at": "2022-09-04T14:45:11.011453Z",
"structure_string": "Sm3 Pd1\n1.0\n-2.235690 2.235690 5.485030\n2.235690 -2.235690 5.485030\n2.235690 2.235690 -5.485030\nSm Pd\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Pd\n",
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"density": 8.441736695960333,
"density_atomic": 0.03647521195300358,
"volume": 109.66351628480713,
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"formula_full": "Sm3 Pd1",
"formula_reduced": "Sm3Pd",
"formula_anonymous": "AB3",
"energy": -19.95050519,
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"updated_at": "2021-11-28T01:36:48.157000Z",
"spacegroup": 139
},
{
"id": "mp-1518904",
"created_at": "2022-09-04T14:45:00.122824Z",
"structure_string": "Na1 Ca1 Sm1 W1 O6\n1.0\n-0.000000 -4.210240 -4.210240\n4.210240 -0.000000 -4.210240\n4.210240 -4.210240 -0.000000\nNa Ca Sm W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 -0.000000 Sm\n0.500000 0.500000 0.500000 W\n0.730813 0.269187 0.269187 O\n0.269187 0.730813 0.730813 O\n0.730813 0.269187 0.730813 O\n0.269187 0.730813 0.269187 O\n0.730813 0.730813 0.269187 O\n0.269187 0.269187 0.730813 O\n",
"nsites": 10,
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"elements": [
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"Sm",
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],
"chemical_system": "Ca-Na-O-Sm-W",
"density": 5.487545221997072,
"density_atomic": 0.06699608814763346,
"volume": 149.26244615900362,
"volume_molar": 8.988794609514411,
"formula_full": "Na1 Ca1 Sm1 W1 O6",
"formula_reduced": "NaCaSmWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.37587265,
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"spacegroup": 216
},
{
"id": "mp-850462",
"created_at": "2022-09-04T14:44:59.775835Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n7.165181 0.000000 0.000000\n-0.054583 8.297521 0.000000\n-3.520714 -0.076239 9.088444\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.325378 0.360905 0.751676 Li\n0.674518 0.861660 0.748601 Li\n0.324779 0.360458 0.250739 Li\n0.674459 0.862214 0.250298 Li\n0.268156 0.999071 0.241705 Mn\n0.271606 0.999711 0.743473 V\n0.728000 0.499680 0.755957 V\n0.727297 0.499457 0.256716 V\n0.086763 0.784314 0.936924 P\n0.478029 0.680869 0.939065 P\n0.521692 0.178857 0.560342 P\n0.087950 0.783068 0.436326 P\n0.914140 0.283925 0.563333 P\n0.481877 0.680193 0.440159 P\n0.522712 0.178941 0.061013 P\n0.913196 0.287715 0.062105 P\n0.246482 0.653659 0.921285 O\n0.085267 0.933476 0.844644 O\n0.395583 0.176458 0.895805 O\n0.493928 0.843716 0.870762 O\n0.516586 0.538865 0.851621 O\n0.846040 0.326774 0.899048 O\n0.885926 0.696572 0.876048 O\n0.113752 0.196614 0.623666 O\n0.148914 0.824752 0.599173 O\n0.481661 0.038155 0.647521 O\n0.506280 0.342300 0.628888 O\n0.604800 0.674676 0.605961 O\n0.916918 0.433441 0.657970 O\n0.752155 0.152431 0.578189 O\n0.249103 0.654574 0.420949 O\n0.084915 0.933653 0.343016 O\n0.391943 0.176327 0.395004 O\n0.505481 0.841999 0.375846 O\n0.517821 0.536126 0.352962 O\n0.851447 0.324406 0.400807 O\n0.887324 0.695000 0.377631 O\n0.114611 0.204815 0.119890 O\n0.144497 0.824217 0.101037 O\n0.481276 0.036075 0.146421 O\n0.505889 0.342228 0.129024 O\n0.604805 0.678012 0.104005 O\n0.912832 0.436886 0.156509 O\n0.753214 0.153914 0.077882 O\n",
"nsites": 44,
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{
"id": "mp-1222964",
"created_at": "2022-09-04T14:45:00.790456Z",
"structure_string": "La1 Ce1 Mn4 Si4\n1.0\n3.976298 0.000000 0.000000\n0.000000 3.976298 0.000000\n0.000000 0.000000 10.521275\nLa Ce Mn Si\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.244537 Mn\n0.500000 0.000000 0.755463 Mn\n0.500000 0.000000 0.244537 Mn\n0.000000 0.500000 0.755463 Mn\n0.500000 0.500000 0.121031 Si\n0.000000 0.000000 0.629213 Si\n0.000000 0.000000 0.370787 Si\n0.500000 0.500000 0.878969 Si\n",
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"volume": 166.3513086120137,
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"formula_full": "La1 Ce1 Mn4 Si4",
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"formula_anonymous": "ABC4D4",
"energy": -74.59341106999999,
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{
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"structure_string": "La2 Mo2 N6\n1.0\n2.881985 -7.232880 0.000000\n2.881985 7.232880 0.000000\n0.000000 0.000000 3.960740\nLa Mo N\n2 2 6\ndirect\n0.611470 0.959330 0.750000 La\n0.959330 0.611470 0.250000 La\n0.425770 0.250510 0.750000 Mo\n0.250510 0.425770 0.250000 Mo\n0.913820 0.191080 0.250000 N\n0.463370 0.351050 0.250000 N\n0.350040 0.725520 0.250000 N\n0.351050 0.463370 0.750000 N\n0.191080 0.913820 0.750000 N\n0.725520 0.350040 0.750000 N\n",
"nsites": 10,
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{
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"structure_string": "Zr4 Al2 C2\n1.0\n1.665179 -2.884174 0.000000\n1.665179 2.884174 0.000000\n0.000000 0.000000 14.614324\nZr Al C\n4 2 2\ndirect\n0.333333 0.666667 0.086779 Zr\n0.666667 0.333333 0.586779 Zr\n0.666667 0.333333 0.913221 Zr\n0.333333 0.666667 0.413221 Zr\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 8,
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{
"id": "mp-1228503",
"created_at": "2022-09-04T14:45:16.821726Z",
"structure_string": "Ba4 Pr2 Nb2 Cu4 O16\n1.0\n-2.826162 2.826162 12.256132\n2.826162 -2.826162 12.256132\n2.826162 2.826162 -12.256132\nBa Pr Nb Cu O\n4 2 2 4 16\ndirect\n0.901504 0.401504 0.500000 Ba\n0.401504 0.901504 0.500000 Ba\n0.098496 0.598496 0.500000 Ba\n0.598496 0.098496 0.500000 Ba\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.320599 0.320599 0.000000 Cu\n0.820599 0.820599 0.000000 Cu\n0.679401 0.679401 0.000000 Cu\n0.179401 0.179401 0.000000 Cu\n0.290609 0.790609 0.081217 O\n0.709391 0.209391 0.918783 O\n0.790609 0.709391 0.500000 O\n0.209391 0.290609 0.500000 O\n0.418404 0.418404 0.000000 O\n0.918404 0.918404 0.000000 O\n0.581596 0.581596 0.000000 O\n0.081596 0.081596 0.000000 O\n0.061671 0.561671 0.996814 O\n0.564856 0.064856 0.003186 O\n0.561671 0.564856 0.500000 O\n0.064856 0.061671 0.500000 O\n0.938329 0.438329 0.003186 O\n0.435144 0.935144 0.996814 O\n0.438329 0.435144 0.500000 O\n0.935144 0.938329 0.500000 O\n",
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"total_magnetization": 0.9204658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.969000Z",
"spacegroup": 140
},
{
"id": "mp-1187386",
"created_at": "2022-09-04T14:45:00.990230Z",
"structure_string": "Tb1 Np3\n1.0\n-2.289922 2.289922 4.617637\n2.289922 -2.289922 4.617637\n2.289922 2.289922 -4.617637\nTb Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Np\n0.250000 0.750000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Np"
],
"chemical_system": "Np-Tb",
"density": 14.914542098087521,
"density_atomic": 0.04129893302530742,
"volume": 96.85480246060727,
"volume_molar": 14.581831342494285,
"formula_full": "Tb1 Np3",
"formula_reduced": "TbNp3",
"formula_anonymous": "AB3",
"energy": -40.67712403,
"energy_per_atom": -10.1692810075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.67712403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.8371858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.943000Z",
"spacegroup": 139
}
]
}