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{
"id": "mp-674492",
"created_at": "2022-09-04T14:41:52.274471Z",
"structure_string": "Na4 U4 O14\n1.0\n7.899641 0.000000 0.000000\n0.000000 6.541280 0.000000\n0.000000 2.429037 6.457966\nNa U O\n4 4 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.486382 0.493664 Na\n0.000000 0.500000 0.000000 Na\n0.750000 0.513618 0.506336 Na\n0.750000 0.992578 0.034162 U\n0.500000 0.000000 0.500000 U\n0.250000 0.007422 0.965838 U\n0.000000 0.000000 0.500000 U\n0.473952 0.693173 0.589625 O\n0.545078 0.967025 0.825585 O\n0.250000 0.699422 0.086736 O\n0.750000 0.300578 0.913264 O\n0.454922 0.032975 0.174415 O\n0.026048 0.693173 0.589625 O\n0.526048 0.306827 0.410375 O\n0.250000 0.042486 0.618200 O\n0.954922 0.967025 0.825585 O\n0.750000 0.688115 0.134752 O\n0.250000 0.311885 0.865248 O\n0.045078 0.032975 0.174415 O\n0.750000 0.957514 0.381800 O\n0.973952 0.306827 0.410375 O\n",
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{
"id": "mp-779888",
"created_at": "2022-09-04T14:41:52.298668Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.171408 0.000000 0.000000\n0.000000 8.274758 0.000000\n0.000000 0.009001 14.304379\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.707746 0.990113 Li\n0.500000 0.660711 0.358842 Li\n0.500000 0.635150 0.650388 Li\n0.500000 0.206912 0.491932 Li\n0.500000 0.157708 0.856723 Li\n0.500000 0.132831 0.150786 Li\n0.000000 0.808429 0.179874 Mn\n0.000000 0.365689 0.005470 Mn\n0.000000 0.325934 0.314617 Mn\n0.000000 0.307986 0.679954 Mn\n0.000000 0.862353 0.504341 Fe\n0.000000 0.824306 0.816191 Fe\n0.500000 0.997338 0.666238 B\n0.000000 0.000731 0.998800 B\n0.500000 0.999040 0.334519 B\n0.500000 0.500040 0.166704 B\n0.000000 0.501298 0.500891 B\n0.500000 0.502072 0.833334 B\n0.500000 0.987661 0.431459 O\n0.500000 0.980221 0.763177 O\n0.500000 0.862119 0.608521 O\n0.500000 0.859853 0.280145 O\n0.000000 0.847175 0.958238 O\n0.500000 0.652232 0.124941 O\n0.500000 0.653120 0.790479 O\n0.000000 0.638998 0.444181 O\n0.000000 0.518476 0.597543 O\n0.500000 0.490799 0.930225 O\n0.500000 0.486445 0.263821 O\n0.500000 0.361561 0.111605 O\n0.500000 0.362064 0.779806 O\n0.000000 0.347807 0.460756 O\n0.500000 0.151495 0.626363 O\n0.500000 0.149555 0.291306 O\n0.000000 0.137033 0.941857 O\n0.000000 0.017111 0.095860 O\n",
"nsites": 36,
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"elements": [
"Li",
"Mn",
"Fe",
"B",
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2112596283875754,
"density_atomic": 0.0959016487217748,
"volume": 375.3845786785319,
"volume_molar": 6.279496588709483,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -282.35665899,
"energy_per_atom": -7.843240527500001,
"energy_above_hull": null,
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"energy_uncorrected": -258.80665899,
"band_gap": 2.6541999999999994,
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"updated_at": "2021-11-28T01:35:26.488000Z",
"spacegroup": 6
},
{
"id": "mp-1021384",
"created_at": "2022-09-04T14:41:52.300850Z",
"structure_string": "Mg12 Ti2 W2\n1.0\n4.809400 0.000000 0.000000\n0.000000 6.003122 0.000000\n0.000000 0.000000 11.041011\nMg Ti W\n12 2 2\ndirect\n0.000000 0.259477 0.075270 Mg\n0.000000 0.740523 0.075270 Mg\n0.000000 0.000000 0.328205 Mg\n0.500000 0.743793 0.425129 Mg\n0.500000 0.256207 0.425129 Mg\n0.500000 0.000000 0.173069 Mg\n0.000000 0.759477 0.575270 Mg\n0.000000 0.240523 0.575270 Mg\n0.000000 0.500000 0.828205 Mg\n0.500000 0.243793 0.925129 Mg\n0.500000 0.756207 0.925129 Mg\n0.500000 0.500000 0.673069 Mg\n0.000000 0.500000 0.300113 Ti\n0.000000 0.000000 0.800113 Ti\n0.500000 0.500000 0.197815 W\n0.500000 0.000000 0.697815 W\n",
"nsites": 16,
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"elements": [
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"Ti",
"W"
],
"chemical_system": "Mg-Ti-W",
"density": 3.9333419365857187,
"density_atomic": 0.05019299047778832,
"volume": 318.7696100131832,
"volume_molar": 11.997971634435592,
"formula_full": "Mg12 Ti2 W2",
"formula_reduced": "Mg6TiW",
"formula_anonymous": "ABC6",
"energy": -56.98632751,
"energy_per_atom": -3.561645469375,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.597000Z",
"spacegroup": 38
},
{
"id": "mp-1209713",
"created_at": "2022-09-04T14:41:52.305887Z",
"structure_string": "Pr10 Fe4 Sb2\n1.0\n-3.973855 3.973855 7.052253\n3.973855 -3.973855 7.052253\n3.973855 3.973855 -7.052253\nPr Fe Sb\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.804778 0.304778 0.833392 Pr\n0.195222 0.695222 0.166608 Pr\n0.471386 0.971386 0.166608 Pr\n0.304778 0.471386 0.500000 Pr\n0.028614 0.195222 0.500000 Pr\n0.528614 0.028614 0.833392 Pr\n0.695222 0.528614 0.500000 Pr\n0.971386 0.804778 0.500000 Pr\n0.099660 0.599660 0.699319 Fe\n0.900340 0.400340 0.300681 Fe\n0.599660 0.900340 0.500000 Fe\n0.400340 0.099660 0.500000 Fe\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 16,
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"elements": [
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"Fe",
"Sb"
],
"chemical_system": "Fe-Pr-Sb",
"density": 6.993016984112212,
"density_atomic": 0.03591766325853039,
"volume": 445.46327763123696,
"volume_molar": 16.766516008164178,
"formula_full": "Pr10 Fe4 Sb2",
"formula_reduced": "Pr5Fe2Sb",
"formula_anonymous": "AB2C5",
"energy": -93.18130497,
"energy_per_atom": -5.823831560625,
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"updated_at": "2021-11-28T01:35:32.823000Z",
"spacegroup": 140
},
{
"id": "mp-766022",
"created_at": "2022-09-04T14:41:52.308477Z",
"structure_string": "Li4 Fe1 Ni3 P4 O16\n1.0\n5.975814 0.000000 0.000000\n0.000000 4.731867 0.000000\n0.000000 0.005446 10.184026\nLi Fe Ni P O\n4 1 3 4 16\ndirect\n0.249997 0.000083 0.998878 Li\n0.750003 0.000083 0.998878 Li\n0.749201 0.499871 0.501453 Li\n0.250799 0.499871 0.501453 Li\n0.000000 0.976762 0.278126 Fe\n0.500000 0.019178 0.724841 Ni\n0.500000 0.479482 0.222443 Ni\n0.000000 0.520638 0.776332 Ni\n0.000000 0.085593 0.596506 P\n0.000000 0.415465 0.091616 P\n0.500000 0.583827 0.905369 P\n0.500000 0.915174 0.406778 P\n0.000000 0.204570 0.454613 O\n0.206611 0.225635 0.666909 O\n0.793389 0.225635 0.666909 O\n0.500000 0.239744 0.399370 O\n0.500000 0.259811 0.900221 O\n0.207753 0.278048 0.162434 O\n0.792247 0.278048 0.162434 O\n0.000000 0.296099 0.949761 O\n0.500000 0.701629 0.048201 O\n0.705846 0.725044 0.834583 O\n0.294154 0.725044 0.834583 O\n0.000000 0.738747 0.096454 O\n0.000000 0.761176 0.600838 O\n0.703971 0.772455 0.335436 O\n0.296029 0.772455 0.335436 O\n0.500000 0.799831 0.549150 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Li-Ni-O-P",
"density": 3.6880027639276753,
"density_atomic": 0.09723193557679409,
"volume": 287.97122914297546,
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"formula_full": "Li4 Fe1 Ni3 P4 O16",
"formula_reduced": "Li4FeNi3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -201.20667285,
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},
{
"id": "mp-17518",
"created_at": "2022-09-04T14:41:52.313741Z",
"structure_string": "Sr8 Ta4 N12\n1.0\n5.674754 3.037535 0.000000\n-5.674754 3.037535 0.000000\n0.000000 0.465575 12.667357\nSr Ta N\n8 4 12\ndirect\n0.947889 0.546458 0.139352 Sr\n0.155185 0.387148 0.423154 Sr\n0.387148 0.155185 0.923154 Sr\n0.844815 0.612852 0.576846 Sr\n0.052111 0.453542 0.860648 Sr\n0.546458 0.947889 0.639352 Sr\n0.453542 0.052111 0.360648 Sr\n0.612852 0.844815 0.076846 Sr\n0.767575 0.763312 0.336297 Ta\n0.236688 0.232425 0.163703 Ta\n0.232425 0.236688 0.663703 Ta\n0.763312 0.767575 0.836297 Ta\n0.498375 0.501625 0.750000 N\n0.501625 0.498375 0.250000 N\n0.081428 0.918572 0.750000 N\n0.918572 0.081428 0.250000 N\n0.006682 0.332176 0.623984 N\n0.667824 0.993318 0.876016 N\n0.993318 0.667824 0.376016 N\n0.332176 0.006682 0.123984 N\n0.803694 0.615851 0.958542 N\n0.615851 0.803694 0.458542 N\n0.196306 0.384149 0.041458 N\n0.384149 0.196306 0.541458 N\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.0566811529006355,
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"volume": 436.70115083089274,
"volume_molar": 10.957815834823446,
"formula_full": "Sr8 Ta4 N12",
"formula_reduced": "Sr2TaN3",
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"energy": -192.67710432,
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{
"id": "mp-1046025",
"created_at": "2022-09-04T14:41:52.315176Z",
"structure_string": "Mg1 Mo4 O8\n1.0\n3.146854 0.003990 0.631937\n1.464765 7.641368 0.895640\n0.005569 0.543906 7.781121\nMg Mo O\n1 4 8\ndirect\n0.328067 0.142695 0.209158 Mg\n0.651160 0.169269 0.563844 Mo\n0.109920 0.511489 0.207310 Mo\n0.853914 0.475327 0.834387 Mo\n0.355283 0.810451 0.490640 Mo\n0.873532 0.666048 0.606088 O\n0.474580 0.333485 0.737383 O\n0.531728 0.644400 0.283288 O\n0.169566 0.301196 0.406451 O\n0.173523 0.014620 0.660471 O\n0.790183 0.320994 0.107016 O\n0.830891 0.000953 0.347221 O\n0.235816 0.599713 0.955534 O\n",
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"volume": 186.00507388513535,
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"formula_full": "Mg1 Mo4 O8",
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{
"id": "mp-1018817",
"created_at": "2022-09-04T14:41:52.316425Z",
"structure_string": "Nd2 Se4\n1.0\n4.170354 0.000000 0.000000\n0.000000 4.170354 0.000000\n0.000000 0.000000 8.614197\nNd Se\n2 4\ndirect\n0.000000 0.500000 0.726355 Nd\n0.500000 0.000000 0.273645 Nd\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.500000 0.367992 Se\n0.500000 0.000000 0.632008 Se\n",
"nsites": 6,
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"volume": 149.81684350345162,
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"formula_full": "Nd2 Se4",
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"spacegroup": 129
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{
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},
{
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"structure_string": "Mg6 Cr1 Sn1 O8\n1.0\n8.766698 0.000000 0.000000\n0.000000 4.495894 0.000000\n0.000000 0.000000 4.495894\nMg Cr Sn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261990 0.000000 0.500000 Mg\n0.738010 0.000000 0.500000 Mg\n0.261990 0.500000 0.000000 Mg\n0.738010 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Sn\n0.267825 0.000000 0.000000 O\n0.732175 0.000000 0.000000 O\n0.250443 0.500000 0.500000 O\n0.749557 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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{
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}