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{
"id": "mp-1186661",
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"structure_string": "Pu1 Cl1\n1.0\n1.786377 -3.094096 0.000000\n1.786377 3.094096 0.000000\n0.000000 0.000000 4.482002\nPu Cl\n1 1\ndirect\n0.333333 0.666667 0.000000 Pu\n0.666667 0.333333 0.500000 Cl\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.446320 6.552982 0.000000\n-1.446320 6.552982 0.000000\n0.000000 0.828217 15.270456\nLi Mn Co O\n9 2 5 16\ndirect\n0.692764 0.692764 0.933602 Li\n0.063941 0.063941 0.812152 Li\n0.433081 0.433081 0.689903 Li\n0.315338 0.315338 0.059209 Li\n0.934773 0.934773 0.186013 Li\n0.564393 0.564393 0.313235 Li\n0.812498 0.812498 0.564512 Li\n0.186147 0.186147 0.439421 Li\n0.372488 0.372488 0.875726 Li\n0.991600 0.991600 0.996677 Mn\n0.873499 0.873499 0.375709 Mn\n0.759321 0.759321 0.755883 Co\n0.129653 0.129653 0.628240 Co\n0.505369 0.505369 0.502073 Co\n0.246871 0.246871 0.247706 Co\n0.623971 0.623971 0.122531 Co\n0.529104 0.529104 0.916785 O\n0.892124 0.892124 0.775420 O\n0.275746 0.275746 0.661550 O\n0.142917 0.142917 0.037992 O\n0.777981 0.777981 0.162817 O\n0.402998 0.402998 0.288884 O\n0.655560 0.655560 0.539142 O\n0.029137 0.029137 0.417903 O\n0.856489 0.856489 0.971596 O\n0.218855 0.218855 0.837049 O\n0.602683 0.602683 0.715232 O\n0.470969 0.470969 0.084324 O\n0.098342 0.098342 0.207674 O\n0.717085 0.717085 0.335414 O\n0.977745 0.977745 0.585051 O\n0.346555 0.346555 0.460575 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
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{
"id": "mp-1517903",
"created_at": "2022-09-04T14:44:11.183576Z",
"structure_string": "Na1 La1 Dy1 Mn1 O6\n1.0\n-0.000000 -4.066270 -4.066270\n4.066270 -0.000000 -4.066270\n4.066270 -4.066270 0.000000\nNa La Dy Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732497 0.267503 0.267503 O\n0.267503 0.732497 0.732497 O\n0.732497 0.267503 0.732497 O\n0.267503 0.732497 0.267503 O\n0.732497 0.732497 0.267503 O\n0.267503 0.267503 0.732497 O\n",
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"chemical_system": "Dy-La-Mn-Na-O",
"density": 5.869828349763057,
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"formula_full": "Na1 La1 Dy1 Mn1 O6",
"formula_reduced": "NaLaDyMnO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
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{
"id": "mp-1178555",
"created_at": "2022-09-04T14:44:11.183986Z",
"structure_string": "Ba4 Sr2 I12\n1.0\n4.029175 13.225401 0.000000\n-4.029175 13.225401 0.000000\n0.000000 1.768180 8.929227\nBa Sr I\n4 2 12\ndirect\n0.057840 0.611062 0.641339 Ba\n0.611062 0.057840 0.141339 Ba\n0.388938 0.942160 0.858661 Ba\n0.942160 0.388938 0.358661 Ba\n0.665766 0.334234 0.750000 Sr\n0.334234 0.665766 0.250000 Sr\n0.459683 0.385288 0.521233 I\n0.385288 0.459683 0.021233 I\n0.875929 0.945024 0.826224 I\n0.945024 0.875929 0.326224 I\n0.286013 0.262342 0.906874 I\n0.262342 0.286013 0.406874 I\n0.737658 0.713987 0.593126 I\n0.713987 0.737658 0.093126 I\n0.054976 0.124071 0.673776 I\n0.124071 0.054976 0.173776 I\n0.614712 0.540317 0.978767 I\n0.540317 0.614712 0.478767 I\n",
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"volume": 951.6315652192209,
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"formula_full": "Ba4 Sr2 I12",
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"spacegroup": 15
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{
"id": "mp-1101819",
"created_at": "2022-09-04T14:44:11.188288Z",
"structure_string": "Dy3 Fe9\n1.0\n-2.557774 -4.430195 0.000000\n2.557774 -4.430195 0.000000\n0.000000 -2.953463 8.102921\nDy Fe\n3 9\ndirect\n0.141689 0.141689 0.574933 Dy\n0.858311 0.858311 0.425067 Dy\n0.000000 0.000000 0.000000 Dy\n0.082737 0.580569 0.756125 Fe\n0.580569 0.580569 0.756125 Fe\n0.580569 0.082737 0.756125 Fe\n0.917263 0.419431 0.243875 Fe\n0.419431 0.419431 0.243875 Fe\n0.419431 0.917263 0.243875 Fe\n0.332861 0.332861 0.001416 Fe\n0.667138 0.667138 0.998584 Fe\n0.500000 0.500000 0.500000 Fe\n",
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"density": 8.953106276179941,
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"volume": 183.63548715044305,
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"formula_full": "Dy3 Fe9",
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{
"id": "mp-29704",
"created_at": "2022-09-04T14:44:11.193460Z",
"structure_string": "Cs8 S16 O32\n1.0\n16.004065 0.000000 0.000000\n0.000000 7.848127 0.000000\n0.000000 1.440869 9.749178\nCs S O\n8 16 32\ndirect\n0.399423 0.838029 0.409504 Cs\n0.899423 0.661971 0.590496 Cs\n0.600577 0.161971 0.590496 Cs\n0.100577 0.338029 0.409504 Cs\n0.600052 0.285412 0.080005 Cs\n0.100052 0.214588 0.919995 Cs\n0.399948 0.714588 0.919995 Cs\n0.899948 0.785412 0.080005 Cs\n0.826091 0.268387 0.321398 S\n0.326091 0.231613 0.678602 S\n0.173909 0.731613 0.678602 S\n0.673909 0.768387 0.321398 S\n0.398078 0.372886 0.320971 S\n0.898078 0.127114 0.679029 S\n0.601922 0.627114 0.679029 S\n0.101922 0.872886 0.320971 S\n0.301698 0.251764 0.218318 S\n0.801698 0.248236 0.781682 S\n0.698302 0.748236 0.781682 S\n0.198302 0.751764 0.218318 S\n0.365737 0.165699 0.047299 S\n0.865737 0.334301 0.952701 S\n0.634263 0.834301 0.952701 S\n0.134263 0.665699 0.047299 S\n0.884052 0.407705 0.336572 O\n0.384052 0.092295 0.663428 O\n0.115948 0.592295 0.663428 O\n0.615948 0.907705 0.336572 O\n0.738335 0.302337 0.345668 O\n0.238335 0.197663 0.654332 O\n0.261665 0.697663 0.654332 O\n0.761665 0.802337 0.345668 O\n0.426731 0.525592 0.229888 O\n0.926731 0.974408 0.770112 O\n0.573269 0.474408 0.770112 O\n0.073269 0.025592 0.229888 O\n0.349730 0.416423 0.439158 O\n0.849730 0.083577 0.560842 O\n0.650270 0.583577 0.560842 O\n0.150270 0.916423 0.439158 O\n0.463644 0.243552 0.357753 O\n0.963644 0.256448 0.642247 O\n0.536356 0.756448 0.642247 O\n0.036356 0.743552 0.357753 O\n0.413362 0.313105 0.979848 O\n0.913362 0.186895 0.020152 O\n0.586638 0.686895 0.020152 O\n0.086638 0.813105 0.979848 O\n0.082267 0.519799 0.106374 O\n0.582267 0.980201 0.893626 O\n0.917733 0.480201 0.893626 O\n0.417733 0.019799 0.106374 O\n0.205421 0.617070 0.966869 O\n0.705421 0.882930 0.033131 O\n0.794579 0.382930 0.033131 O\n0.294579 0.117070 0.966869 O\n",
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{
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"structure_string": "Fe4 H4 O8\n1.0\n0.000014 0.000048 3.078181\n-5.318129 5.385054 1.539125\n-5.257144 -5.323889 -1.539191\nFe H O\n4 4 8\ndirect\n0.355327 0.495365 0.206119 Fe\n0.148545 0.204750 0.501873 Fe\n0.644638 0.504684 0.793867 Fe\n0.851486 0.795218 0.498133 Fe\n0.908558 0.243918 0.060945 H\n0.091414 0.756086 0.939020 H\n0.846241 0.066432 0.758940 H\n0.153728 0.933556 0.241003 H\n0.837466 0.371062 0.046315 O\n0.162500 0.628936 0.953628 O\n0.788553 0.052768 0.629952 O\n0.211498 0.947211 0.370125 O\n0.463606 0.710456 0.637569 O\n0.536448 0.289510 0.362477 O\n0.836078 0.628299 0.300440 O\n0.163914 0.371750 0.699595 O\n",
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{
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"structure_string": "Cr4 B2 P6 O24\n1.0\n4.043003 -7.002687 0.000000\n4.043003 7.002687 0.000000\n0.000000 0.000000 7.527778\nCr B P O\n4 2 6 24\ndirect\n0.666667 0.333333 0.561688 Cr\n0.333333 0.666667 0.438312 Cr\n0.333333 0.666667 0.061688 Cr\n0.666667 0.333333 0.938312 Cr\n0.000000 0.000000 0.750000 B\n0.000000 0.000000 0.250000 B\n0.685274 0.049570 0.250000 P\n0.049570 0.364296 0.750000 P\n0.314726 0.950430 0.750000 P\n0.635704 0.685274 0.750000 P\n0.950430 0.635704 0.250000 P\n0.364296 0.314726 0.250000 P\n0.863303 0.811096 0.750000 O\n0.947793 0.136697 0.750000 O\n0.272458 0.836406 0.924974 O\n0.163594 0.436052 0.924974 O\n0.811096 0.947793 0.250000 O\n0.436052 0.272458 0.424974 O\n0.163594 0.436052 0.575026 O\n0.396366 0.522436 0.250000 O\n0.436052 0.272458 0.075026 O\n0.563948 0.727542 0.575026 O\n0.477564 0.873930 0.250000 O\n0.873930 0.396366 0.750000 O\n0.522436 0.126070 0.750000 O\n0.272458 0.836406 0.575026 O\n0.836406 0.563948 0.424974 O\n0.836406 0.563948 0.075026 O\n0.052207 0.863303 0.250000 O\n0.188904 0.052207 0.750000 O\n0.563948 0.727542 0.924974 O\n0.727542 0.163594 0.424974 O\n0.603634 0.477564 0.750000 O\n0.126070 0.603634 0.250000 O\n0.136697 0.188904 0.250000 O\n0.727542 0.163594 0.075026 O\n",
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{
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"elements": [
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],
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"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
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"updated_at": "2021-11-28T01:36:31.821000Z",
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},
{
"id": "mp-1173830",
"created_at": "2022-09-04T14:44:11.197716Z",
"structure_string": "Na24 Ga4 As12\n1.0\n8.323858 -0.046404 -1.162062\n-4.237741 7.150507 -0.803191\n0.599226 0.816858 16.337446\nNa Ga As\n24 4 12\ndirect\n0.021025 0.838517 0.070962 Na\n0.140799 0.969347 0.419834 Na\n0.078760 0.565820 0.188486 Na\n0.041957 0.233879 0.301031 Na\n0.360934 0.854665 0.530806 Na\n0.211671 0.445928 0.689173 Na\n0.439306 0.947531 0.301841 Na\n0.200193 0.358496 0.500487 Na\n0.310420 0.508590 0.062460 Na\n0.289078 0.157350 0.800467 Na\n0.645150 0.842303 0.001717 Na\n0.627800 0.745385 0.796387 Na\n0.375425 0.251486 0.202582 Na\n0.354523 0.158269 0.997589 Na\n0.706215 0.845872 0.197513 Na\n0.687991 0.491991 0.936860 Na\n0.816233 0.655535 0.504839 Na\n0.558231 0.053830 0.707047 Na\n0.787533 0.572473 0.305611 Na\n0.971512 0.761008 0.694832 Na\n0.789393 0.279051 0.440467 Na\n0.921564 0.433887 0.812488 Na\n0.847912 0.031680 0.577689 Na\n0.978841 0.160789 0.928290 Na\n0.295481 0.798712 0.908816 Ga\n0.470178 0.633941 0.404446 Ga\n0.529234 0.354136 0.591959 Ga\n0.703812 0.201261 0.092087 Ga\n0.006608 0.820219 0.879021 As\n0.154222 0.612790 0.372985 As\n0.396119 0.897450 0.104806 As\n0.307682 0.502910 0.879307 As\n0.228508 0.081980 0.614735 As\n0.542444 0.671517 0.602452 As\n0.464936 0.323398 0.400054 As\n0.765249 0.915572 0.382102 As\n0.692362 0.498269 0.119851 As\n0.603816 0.103716 0.897442 As\n0.836147 0.373379 0.626120 As\n0.993835 0.179766 0.119440 As\n",
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{
"id": "mp-1022073",
"created_at": "2022-09-04T14:44:11.200795Z",
"structure_string": "Mg12 Co2 Ni2\n1.0\n4.638017 0.000000 0.000000\n0.000000 6.069318 0.000000\n0.000000 0.000000 10.099924\nMg Co Ni\n12 2 2\ndirect\n0.500000 0.249405 0.584217 Mg\n0.500000 0.750595 0.584217 Mg\n0.000000 0.251197 0.408732 Mg\n0.000000 0.748803 0.408732 Mg\n0.000000 0.000000 0.675077 Mg\n0.000000 0.000000 0.174587 Mg\n0.500000 0.749405 0.084217 Mg\n0.500000 0.250595 0.084217 Mg\n0.000000 0.751197 0.908732 Mg\n0.000000 0.248803 0.908732 Mg\n0.000000 0.500000 0.175077 Mg\n0.000000 0.500000 0.674587 Mg\n0.500000 0.000000 0.832055 Co\n0.500000 0.500000 0.332055 Co\n0.500000 0.000000 0.332389 Ni\n0.500000 0.500000 0.832389 Ni\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Mg-Ni",
"density": 3.077498379480591,
"density_atomic": 0.05627683280825418,
"volume": 284.3088212606958,
"volume_molar": 10.700923380884943,
"formula_full": "Mg12 Co2 Ni2",
"formula_reduced": "Mg6CoNi",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "mp-1235100",
"created_at": "2022-09-04T14:44:11.205742Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.767205 4.662450 3.051411\n0.190731 4.934958 -3.181085\n-4.939469 -0.131899 -3.094510\nLi Mn O F\n1 6 5 7\ndirect\n0.023625 0.979390 0.480493 Li\n0.820878 0.628994 0.688832 Mn\n0.662304 0.321738 0.336312 Mn\n0.341365 0.688016 0.640936 Mn\n0.161215 0.354569 0.281878 Mn\n0.498122 0.991442 0.040919 Mn\n0.982434 0.001023 0.998513 Mn\n0.626765 0.559802 0.539054 O\n0.950176 0.227471 0.218332 O\n0.692651 0.089725 0.123192 O\n0.040841 0.769298 0.780235 O\n0.318791 0.971371 0.360098 O\n0.660519 0.013400 0.682286 F\n0.343826 0.391715 0.929193 F\n0.290119 0.926446 0.914505 F\n0.368397 0.417034 0.423440 F\n0.637186 0.623415 0.036739 F\n0.997078 0.276365 0.668933 F\n0.009631 0.716704 0.324861 F\n",
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"formula_full": "Li1 Mn6 O5 F7",
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}
]
}