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{
"id": "mp-1178074",
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"structure_string": "Li15 Fe15 Si1 O32\n1.0\n6.686662 0.000000 0.000000\n-0.021718 10.630382 0.000000\n-0.014703 -0.085634 10.677618\nLi Fe Si O\n15 15 1 32\ndirect\n0.754759 0.904641 0.899451 Li\n0.495526 0.905277 0.650287 Li\n0.514320 0.838279 0.167383 Li\n0.249731 0.660859 0.658072 Li\n0.253329 0.599682 0.166758 Li\n0.998147 0.593360 0.410633 Li\n0.002521 0.662195 0.894604 Li\n0.501409 0.339572 0.095182 Li\n0.499534 0.403410 0.594132 Li\n0.750885 0.403313 0.841185 Li\n0.750054 0.341800 0.341772 Li\n0.000871 0.158895 0.839024 Li\n0.996543 0.093762 0.339215 Li\n0.248476 0.093519 0.096004 Li\n0.249130 0.159285 0.594677 Li\n0.246349 0.910028 0.909493 Fe\n0.996485 0.904629 0.659339 Fe\n0.244814 0.833495 0.398889 Fe\n0.746998 0.657591 0.663543 Fe\n0.500993 0.661567 0.910329 Fe\n0.751952 0.595973 0.165235 Fe\n0.500923 0.586551 0.415125 Fe\n0.000736 0.408937 0.590739 Fe\n0.252678 0.404559 0.838013 Fe\n0.003889 0.338225 0.092146 Fe\n0.248645 0.338376 0.339570 Fe\n0.501097 0.157639 0.840652 Fe\n0.749306 0.160750 0.593582 Fe\n0.499302 0.091716 0.338454 Fe\n0.755408 0.089372 0.089965 Fe\n0.000132 0.845757 0.155308 Si\n0.468814 0.916341 0.332701 O\n0.791391 0.908250 0.098630 O\n0.207794 0.899297 0.087508 O\n0.019147 0.890439 0.302596 O\n0.016184 0.842862 0.831167 O\n0.232501 0.845286 0.577576 O\n0.752550 0.829377 0.617041 O\n0.486489 0.833949 0.854097 O\n0.263099 0.659469 0.349025 O\n0.989376 0.692975 0.116179 O\n0.514031 0.660957 0.089700 O\n0.739666 0.634709 0.336078 O\n0.739393 0.597519 0.836767 O\n0.505959 0.593667 0.593642 O\n0.990708 0.587413 0.602721 O\n0.261356 0.584087 0.850073 O\n0.764873 0.417480 0.148513 O\n0.489307 0.406401 0.404072 O\n0.009608 0.400003 0.412619 O\n0.240196 0.403331 0.168397 O\n0.238325 0.344050 0.667187 O\n0.013428 0.342370 0.913699 O\n0.490474 0.329115 0.902139 O\n0.762626 0.332740 0.655247 O\n0.989433 0.167820 0.155567 O\n0.258318 0.166687 0.399992 O\n0.738644 0.154534 0.415124 O\n0.515952 0.149641 0.164524 O\n0.509700 0.097999 0.669348 O\n0.742072 0.094414 0.912724 O\n0.259804 0.088138 0.905442 O\n0.988040 0.084862 0.655943 O\n",
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{
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{
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"structure_string": "Pu12 S8\n1.0\n3.957900 0.000000 0.000000\n0.000000 7.723146 0.000000\n0.000000 0.000000 15.231355\nPu S\n12 8\ndirect\n0.250000 0.670416 0.724716 Pu\n0.750000 0.329584 0.275284 Pu\n0.750000 0.829584 0.224716 Pu\n0.250000 0.170416 0.775284 Pu\n0.250000 0.876832 0.930767 Pu\n0.750000 0.123168 0.069233 Pu\n0.750000 0.623168 0.430767 Pu\n0.250000 0.376832 0.569233 Pu\n0.250000 0.503910 0.102165 Pu\n0.750000 0.496090 0.897835 Pu\n0.750000 0.996090 0.602165 Pu\n0.250000 0.003910 0.397835 Pu\n0.250000 0.761662 0.543469 S\n0.750000 0.238338 0.456531 S\n0.750000 0.738338 0.043469 S\n0.250000 0.261662 0.956531 S\n0.250000 0.600837 0.289048 S\n0.750000 0.399163 0.710952 S\n0.750000 0.899163 0.789048 S\n0.250000 0.100837 0.210952 S\n",
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{
"id": "mp-1208578",
"created_at": "2022-09-04T14:43:35.514876Z",
"structure_string": "Tb4 Fe34 H6\n1.0\n0.000000 0.000000 -8.216560\n-4.273232 -7.401454 0.000000\n-4.273232 7.401454 0.000000\nTb Fe H\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Tb\n0.250000 0.333333 0.666667 Tb\n0.750000 0.000000 0.000000 Tb\n0.250000 0.000000 0.000000 Tb\n0.750000 0.622794 0.671124 Fe\n0.250000 0.377206 0.328876 Fe\n0.750000 0.048329 0.377206 Fe\n0.250000 0.951671 0.328876 Fe\n0.250000 0.951671 0.622794 Fe\n0.750000 0.048329 0.671124 Fe\n0.750000 0.328876 0.951671 Fe\n0.250000 0.671124 0.622794 Fe\n0.250000 0.671124 0.048329 Fe\n0.750000 0.328876 0.377206 Fe\n0.250000 0.377206 0.048329 Fe\n0.750000 0.622794 0.951671 Fe\n0.394788 0.666667 0.333333 Fe\n0.605212 0.333333 0.666667 Fe\n0.894788 0.333333 0.666667 Fe\n0.105212 0.666667 0.333333 Fe\n0.984538 0.833371 0.166629 Fe\n0.015462 0.166629 0.833371 Fe\n0.984538 0.333258 0.166629 Fe\n0.484538 0.166629 0.833371 Fe\n0.015462 0.666742 0.833371 Fe\n0.515462 0.833371 0.166629 Fe\n0.984538 0.833371 0.666742 Fe\n0.484538 0.666742 0.833371 Fe\n0.015462 0.166629 0.333258 Fe\n0.515462 0.333258 0.166629 Fe\n0.484538 0.166629 0.333258 Fe\n0.515462 0.833371 0.666742 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.835120 0.164880 H\n0.250000 0.164880 0.835120 H\n0.750000 0.329760 0.164880 H\n0.250000 0.670240 0.835120 H\n0.750000 0.835120 0.670240 H\n0.250000 0.164880 0.329760 H\n",
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{
"id": "mp-1207771",
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"structure_string": "Y4 Fe34 H6\n1.0\n4.274122 -7.402997 0.000000\n4.274122 7.402997 0.000000\n0.000000 0.000000 8.241713\nY Fe H\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Y\n0.666667 0.333333 0.750000 Y\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.376712 0.047588 0.250000 Fe\n0.623288 0.952412 0.750000 Fe\n0.952412 0.329124 0.250000 Fe\n0.047588 0.376712 0.750000 Fe\n0.047588 0.670876 0.750000 Fe\n0.952412 0.623288 0.250000 Fe\n0.670876 0.623288 0.250000 Fe\n0.329124 0.952412 0.750000 Fe\n0.329124 0.376712 0.750000 Fe\n0.670876 0.047588 0.250000 Fe\n0.623288 0.670876 0.750000 Fe\n0.376712 0.329124 0.250000 Fe\n0.333333 0.666667 0.605519 Fe\n0.666667 0.333333 0.394481 Fe\n0.666667 0.333333 0.105519 Fe\n0.333333 0.666667 0.894481 Fe\n0.166873 0.333747 0.015568 Fe\n0.833127 0.666253 0.984432 Fe\n0.666253 0.833127 0.015568 Fe\n0.833127 0.666253 0.515568 Fe\n0.333747 0.166873 0.984432 Fe\n0.166873 0.333747 0.484432 Fe\n0.166873 0.833127 0.015568 Fe\n0.333747 0.166873 0.515568 Fe\n0.833127 0.166873 0.984432 Fe\n0.666253 0.833127 0.484432 Fe\n0.833127 0.166873 0.515568 Fe\n0.166873 0.833127 0.484432 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.164784 0.329567 0.250000 H\n0.835216 0.670433 0.750000 H\n0.670433 0.835216 0.250000 H\n0.329567 0.164784 0.750000 H\n0.164784 0.835216 0.250000 H\n0.835216 0.164784 0.750000 H\n",
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{
"id": "mp-531323",
"created_at": "2022-09-04T14:47:22.535677Z",
"structure_string": "Li10 Mn23 O48\n1.0\n2.967189 5.116259 0.000000\n-2.967189 5.116259 0.000000\n0.000000 0.586533 28.870328\nLi Mn O\n10 23 48\ndirect\n0.839939 0.839939 0.978369 Li\n0.510606 0.510606 0.815793 Li\n0.167205 0.167205 0.647856 Li\n0.839211 0.839211 0.476930 Li\n0.500831 0.500831 0.316246 Li\n0.168465 0.168465 0.516703 Li\n0.161666 0.161666 0.143649 Li\n0.827121 0.827121 0.355980 Li\n0.504688 0.504688 0.189985 Li\n0.165219 0.165219 0.017548 Li\n0.497945 0.497945 0.997394 Mn\n0.333857 0.832545 0.917485 Mn\n0.832545 0.333857 0.917485 Mn\n0.164335 0.164335 0.832282 Mn\n0.667879 0.667879 0.582009 Mn\n0.001152 0.490917 0.750804 Mn\n0.820640 0.820640 0.852263 Mn\n0.490917 0.001152 0.750804 Mn\n0.833698 0.833698 0.667050 Mn\n0.668034 0.165687 0.581691 Mn\n0.493230 0.493230 0.690024 Mn\n0.500601 0.500601 0.496947 Mn\n0.165687 0.668034 0.581691 Mn\n0.333238 0.832859 0.416539 Mn\n0.002385 0.002385 0.251064 Mn\n0.167201 0.167201 0.336484 Mn\n0.832859 0.333238 0.416539 Mn\n0.005198 0.500207 0.251461 Mn\n0.663716 0.663716 0.082583 Mn\n0.833189 0.833189 0.166856 Mn\n0.500207 0.005198 0.251461 Mn\n0.661060 0.165767 0.082268 Mn\n0.165767 0.661060 0.082268 Mn\n0.674336 0.208280 0.961672 O\n0.521280 0.521280 0.882946 O\n0.208280 0.674336 0.961672 O\n0.651759 0.651759 0.956146 O\n0.012097 0.012097 0.877322 O\n0.338556 0.872911 0.793296 O\n0.147514 0.147514 0.951139 O\n0.457878 0.005603 0.874875 O\n0.872911 0.338556 0.793296 O\n0.184926 0.184926 0.715043 O\n0.005603 0.457878 0.874875 O\n0.317386 0.317386 0.789003 O\n0.681147 0.681147 0.711050 O\n0.977721 0.536792 0.621133 O\n0.121261 0.664913 0.705719 O\n0.819769 0.819769 0.784332 O\n0.826286 0.826286 0.545745 O\n0.536792 0.977721 0.621133 O\n0.664913 0.121261 0.705719 O\n0.980303 0.980303 0.621957 O\n0.354376 0.354376 0.543467 O\n0.676441 0.209773 0.461723 O\n0.507517 0.507517 0.619812 O\n0.798523 0.357317 0.544595 O\n0.516132 0.516132 0.382930 O\n0.209773 0.676441 0.461723 O\n0.357317 0.798523 0.544595 O\n0.652255 0.652255 0.454948 O\n0.312595 0.870893 0.288646 O\n0.014282 0.014282 0.377926 O\n0.457709 0.989671 0.371589 O\n0.150082 0.150082 0.450070 O\n0.164957 0.164957 0.214183 O\n0.870893 0.312595 0.288646 O\n0.314706 0.314706 0.290831 O\n0.989671 0.457709 0.371589 O\n0.980586 0.524839 0.119374 O\n0.689588 0.689588 0.211700 O\n0.141464 0.685400 0.214273 O\n0.838768 0.838768 0.286461 O\n0.827163 0.827163 0.047181 O\n0.524839 0.980586 0.119374 O\n0.976801 0.976801 0.122131 O\n0.685400 0.141464 0.214273 O\n0.350992 0.350992 0.042683 O\n0.794799 0.353317 0.044922 O\n0.501463 0.501463 0.119514 O\n0.353317 0.794799 0.044922 O\n",
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{
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"id": "mp-1195706",
"created_at": "2022-09-04T14:43:14.734482Z",
"structure_string": "Yb4 Fe34\n1.0\n0.000000 0.000000 -8.276828\n-4.194590 -7.273969 0.000000\n-4.194590 7.273969 0.000000\nYb Fe\n4 34\ndirect\n0.750000 0.999954 0.000046 Yb\n0.250000 0.000046 0.999954 Yb\n0.250000 0.666730 0.333270 Yb\n0.750000 0.333270 0.666730 Yb\n0.606535 0.666732 0.333268 Fe\n0.393465 0.333268 0.666732 Fe\n0.106535 0.333268 0.666732 Fe\n0.893465 0.666732 0.333268 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670722 0.034819 Fe\n0.750000 0.363970 0.329029 Fe\n0.750000 0.965422 0.636100 Fe\n0.750000 0.363900 0.034578 Fe\n0.750000 0.965181 0.329278 Fe\n0.750000 0.670971 0.636030 Fe\n0.250000 0.329278 0.965181 Fe\n0.250000 0.636030 0.670971 Fe\n0.250000 0.034578 0.363900 Fe\n0.250000 0.636100 0.965422 Fe\n0.250000 0.034819 0.670722 Fe\n0.250000 0.329029 0.363970 Fe\n0.486650 0.834575 0.668882 Fe\n0.486654 0.834335 0.165665 Fe\n0.486650 0.331118 0.165425 Fe\n0.513350 0.165425 0.331118 Fe\n0.513346 0.165665 0.834335 Fe\n0.513350 0.668882 0.834575 Fe\n0.986650 0.165425 0.331118 Fe\n0.986654 0.165665 0.834335 Fe\n0.986650 0.668882 0.834575 Fe\n0.013350 0.834575 0.668882 Fe\n0.013346 0.834335 0.165665 Fe\n0.013350 0.331118 0.165425 Fe\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Yb",
"Fe"
],
"chemical_system": "Fe-Yb",
"density": 8.51810880758887,
"density_atomic": 0.07523652143120241,
"volume": 505.07385611584743,
"volume_molar": 8.004278567699,
"formula_full": "Yb4 Fe34",
"formula_reduced": "Yb2Fe17",
"formula_anonymous": "A2B17",
"energy": -291.30962011,
"energy_per_atom": -7.666042634473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.30962011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.7895836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.503000Z",
"spacegroup": 194
}
]
}