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{
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{
"id": "mp-1078223",
"created_at": "2022-09-04T14:39:31.861575Z",
"structure_string": "Eu1 Ag4 Sb2\n1.0\n8.320289 -2.393656 0.000000\n8.320289 2.393656 0.000000\n7.631661 0.000000 4.088344\nEu Ag Sb\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.857978 0.857978 0.857978 Ag\n0.142022 0.142022 0.142022 Ag\n0.566457 0.566457 0.566457 Ag\n0.433543 0.433543 0.433543 Ag\n0.740847 0.740847 0.740847 Sb\n0.259153 0.259153 0.259153 Sb\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Eu",
"Ag",
"Sb"
],
"chemical_system": "Ag-Eu-Sb",
"density": 8.43246108047792,
"density_atomic": 0.0429853498008434,
"volume": 162.84617974337516,
"volume_molar": 14.009751666326654,
"formula_full": "Eu1 Ag4 Sb2",
"formula_reduced": "Eu(Ag2Sb)2",
"formula_anonymous": "AB2C4",
"energy": -32.43309191,
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"updated_at": "2021-11-28T01:34:33.152000Z",
"spacegroup": 166
},
{
"id": "mp-1203963",
"created_at": "2022-09-04T14:39:38.584799Z",
"structure_string": "Rb4 U4 Cr4 N4 O36\n1.0\n10.227406 0.000000 0.000000\n0.000000 7.500833 0.000000\n-7.573413 0.000000 12.306425\nRb U Cr N O\n4 4 4 4 36\ndirect\n0.327886 0.569803 0.315723 Rb\n0.672114 0.069803 0.184277 Rb\n0.672114 0.430197 0.684277 Rb\n0.327886 0.930197 0.815723 Rb\n0.171130 0.201395 0.450424 U\n0.828870 0.701395 0.049576 U\n0.828870 0.798605 0.549576 U\n0.171130 0.298605 0.950424 U\n0.130368 0.074563 0.178923 Cr\n0.869632 0.574563 0.321077 Cr\n0.869632 0.925437 0.821077 Cr\n0.130368 0.425437 0.678923 Cr\n0.352519 0.632198 0.051601 N\n0.647481 0.132198 0.448399 N\n0.647481 0.367802 0.948399 N\n0.352519 0.867802 0.551601 N\n0.163842 0.194361 0.288570 O\n0.836158 0.694361 0.211430 O\n0.836158 0.805639 0.711430 O\n0.163842 0.305639 0.788570 O\n0.353420 0.318286 0.509521 O\n0.646580 0.818286 0.990479 O\n0.646580 0.681714 0.490479 O\n0.353420 0.181714 0.009521 O\n0.991535 0.419867 0.887620 O\n0.008465 0.919867 0.612380 O\n0.008465 0.580133 0.112380 O\n0.991535 0.080133 0.387620 O\n0.304169 0.908661 0.451993 O\n0.695831 0.408661 0.048007 O\n0.695831 0.091339 0.548007 O\n0.304169 0.591339 0.951993 O\n0.960555 0.966941 0.125186 O\n0.039445 0.466941 0.374814 O\n0.039445 0.033059 0.874814 O\n0.960555 0.533059 0.625186 O\n0.133232 0.208014 0.086379 O\n0.866768 0.708014 0.413621 O\n0.866768 0.791986 0.913621 O\n0.133232 0.291986 0.586379 O\n0.264946 0.929512 0.218032 O\n0.735054 0.429512 0.281968 O\n0.735054 0.070488 0.781968 O\n0.264946 0.570488 0.718032 O\n0.313173 0.522346 0.101582 O\n0.686827 0.022346 0.398418 O\n0.686827 0.477654 0.898418 O\n0.313173 0.977654 0.601582 O\n0.430076 0.765380 0.095998 O\n0.569924 0.265380 0.404002 O\n0.569924 0.234620 0.904002 O\n0.430076 0.734620 0.595998 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Rb",
"U",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Rb-U",
"density": 3.753460203364379,
"density_atomic": 0.05508031831202204,
"volume": 944.0758803430931,
"volume_molar": 10.933380460667355,
"formula_full": "Rb4 U4 Cr4 N4 O36",
"formula_reduced": "RbUCrNO9",
"formula_anonymous": "ABCDE9",
"energy": -411.96401035,
"energy_per_atom": -7.9223848144230775,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -379.23601035,
"band_gap": 2.1079,
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"is_magnetic": false,
"total_magnetization": 0.1233938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.759000Z",
"spacegroup": 14
},
{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 Pb\n0.408317 0.883175 0.281159 Pb\n0.588480 0.519287 0.862940 Pb\n0.293781 0.953659 0.726848 Pb\n0.287622 0.351566 0.863859 Pb\n0.629891 0.015425 0.863416 Pb\n0.712378 0.648434 0.136141 Pb\n0.986561 0.787798 0.721539 Pb\n0.013439 0.212202 0.278461 Pb\n0.832435 0.370620 0.301247 Pb\n0.920942 0.196384 0.862060 Pb\n0.512652 0.377685 0.572100 Pb\n0.434987 0.286158 0.718124 Pb\n0.692542 0.539445 0.277968 Pb\n0.339986 0.377752 0.279867 Pb\n0.585364 0.417846 0.007637 Pb\n0.706219 0.046341 0.273152 Pb\n0.370109 0.984575 0.136584 Pb\n0.411520 0.480713 0.137060 Pb\n0.913650 0.086902 0.006635 Pb\n0.565013 0.713842 0.281876 Pb\n0.166339 0.725478 0.557667 Pb\n0.081047 0.115392 0.705703 Pb\n0.221585 0.954814 0.441805 Pb\n0.643537 0.456173 0.424530 Pb\n0.167565 0.629380 0.698753 Pb\n0.789143 0.454694 0.703859 Pb\n0.747843 0.149822 0.134652 Pb\n0.052438 0.388750 0.579248 Pb\n0.987007 0.877344 0.578503 Pb\n0.717033 0.953353 0.414685 Pb\n0.414636 0.582154 0.992363 Pb\n0.210857 0.545306 0.296141 Pb\n0.356463 0.543827 0.575470 Pb\n0.252157 0.850178 0.865348 Pb\n0.754887 0.748495 0.997484 Pb\n0.051050 0.323546 0.136935 Pb\n0.591683 0.116825 0.718841 Pb\n0.487348 0.622315 0.427900 Pb\n0.086350 0.913098 0.993365 Pb\n0.888229 0.289811 0.701259 Pb\n0.410730 0.081477 0.997755 Pb\n0.522625 0.213399 0.288328 Pb\n0.199145 0.048085 0.286017 Pb\n0.477375 0.786601 0.711672 Pb\n0.833661 0.274522 0.442333 Pb\n0.948950 0.676454 0.863065 Pb\n0.800855 0.951915 0.713983 Pb\n0.282967 0.046647 0.585315 Pb\n0.589270 0.918523 0.002245 Pb\n0.079058 0.803616 0.137940 Pb\n0.012993 0.122656 0.421497 Pb\n0.584566 0.202631 0.574725 Pb\n0.245113 0.251505 0.002516 Pb\n0.778415 0.045186 0.558195 Pb\n0.747779 0.250927 0.991951 Pb\n0.911465 0.583765 0.004903 Pb\n0.415434 0.797369 0.425275 Pb\n0.299163 0.688152 0.216015 O\n0.239042 0.302249 0.601012 O\n0.362355 0.477242 0.038786 O\n0.968689 0.591312 0.315706 O\n0.920299 0.431105 0.823931 O\n0.392081 0.783659 0.321190 O\n0.623947 0.179360 0.893236 O\n0.277666 0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 0.597871 O\n0.433546 0.683129 0.771032 O\n0.334548 0.707129 0.641563 O\n0.639558 0.849139 0.627769 O\n0.956111 0.562572 0.882351 O\n0.690135 0.907798 0.130795 O\n0.139176 0.532628 0.775143 O\n0.654469 0.351757 0.663274 O\n0.602611 0.943730 0.535795 O\n0.409220 0.226582 0.130821 O\n0.667214 0.908794 0.886652 O\n0.345531 0.648243 0.336726 O\n0.614249 0.434362 0.317895 O\n0.079701 0.568895 0.176069 O\n0.747373 0.617758 0.619129 O\n0.924153 0.315032 0.895789 O\n0.023093 0.894770 0.689341 O\n0.917794 0.026735 0.646511 O\n0.405199 0.178016 0.775272 O\n0.311782 0.831545 0.540847 O\n0.228121 0.442020 0.500169 O\n0.360442 0.150861 0.372231 O\n0.309865 0.092202 0.869205 O\n0.891640 0.230534 0.599711 O\n0.063165 0.011857 0.776126 O\n0.750572 0.285116 0.121785 O\n0.252627 0.382242 0.380871 O\n0.700837 0.311848 0.783985 O\n0.120075 0.208174 0.500244 O\n0.370626 0.974871 0.038909 O\n0.760958 0.697751 0.398988 O\n0.038517 0.314235 0.039006 O\n0.771879 0.557980 0.499831 O\n0.332851 0.442373 0.617353 O\n0.395259 0.609690 0.114111 O\n0.959979 0.821632 0.896532 O\n0.684591 0.145488 0.036856 O\n0.075847 0.684968 0.104211 O\n0.332786 0.091206 0.113348 O\n0.722334 0.765943 0.116531 O\n0.211528 0.153643 0.220937 O\n0.686602 0.941621 0.310233 O\n0.936835 0.988143 0.223874 O\n0.961483 0.685765 0.960994 O\n0.788472 0.846357 0.779063 O\n0.205787 0.159376 0.618419 O\n0.607919 0.216341 0.678810 O\n0.732431 0.516155 0.109785 O\n0.688218 0.168455 0.459153 O\n0.069651 0.938195 0.116518 O\n0.082206 0.973265 0.353489 O\n0.293776 0.269233 0.308606 O\n0.665452 0.292871 0.358437 O\n0.794213 0.840624 0.381581 O\n0.667149 0.557627 0.382647 O\n0.566454 0.316871 0.228968 O\n0.629374 0.025129 0.961091 O\n0.860824 0.467372 0.224857 O\n0.447606 0.366252 0.111353 O\n0.258833 0.524493 0.398851 O\n0.249428 0.714884 0.878215 O\n0.691926 0.642009 0.037890 O\n",
"nsites": 186,
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"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 8.152029640875607,
"density_atomic": 0.05495891747645135,
"volume": 3384.3461359968887,
"volume_molar": 10.957531619105037,
"formula_full": "Ge18 Pb66 O102",
"formula_reduced": "Ge3Pb11O17",
"formula_anonymous": "A3B11C17",
"energy": -1146.38460823,
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"updated_at": "2021-11-28T01:34:30.455000Z",
"spacegroup": 2
},
{
"id": "mp-17736",
"created_at": "2022-09-04T14:39:33.184326Z",
"structure_string": "Ba4 Lu8 Co4 O20\n1.0\n5.670573 0.000000 0.000000\n0.000000 7.007063 0.000000\n0.000000 0.000000 12.161112\nBa Lu Co O\n4 8 4 20\ndirect\n0.749999 0.080472 0.101046 Ba\n0.749999 0.419527 0.601046 Ba\n0.249999 0.580473 0.398954 Ba\n0.249999 0.919528 0.898954 Ba\n0.249999 0.402376 0.074349 Lu\n0.749999 0.620507 0.208485 Lu\n0.749999 0.879494 0.708486 Lu\n0.249999 0.120507 0.291515 Lu\n0.749999 0.597625 0.925650 Lu\n0.749999 0.902376 0.425651 Lu\n0.249999 0.097624 0.574349 Lu\n0.249999 0.379493 0.791515 Lu\n0.249999 0.808567 0.152171 Co\n0.749999 0.191433 0.847829 Co\n0.749999 0.308568 0.347829 Co\n0.249999 0.691432 0.652171 Co\n0.249999 0.418090 0.603889 O\n0.749999 0.581910 0.396112 O\n0.749999 0.918090 0.896112 O\n0.249999 0.081911 0.103889 O\n0.998608 0.865055 0.275236 O\n0.498608 0.134945 0.724763 O\n0.001392 0.365054 0.224763 O\n0.501392 0.634946 0.775237 O\n0.001392 0.134945 0.724763 O\n0.501392 0.865055 0.275236 O\n0.998608 0.634946 0.775237 O\n0.498608 0.365054 0.224763 O\n0.499393 0.663215 0.065856 O\n0.999393 0.336785 0.934144 O\n0.500607 0.163216 0.434144 O\n0.000607 0.836785 0.565856 O\n0.999393 0.163216 0.434144 O\n0.499393 0.836785 0.565856 O\n0.500607 0.336785 0.934144 O\n0.000607 0.663215 0.065856 O\n",
"nsites": 36,
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"elements": [
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"Lu",
"Co",
"O"
],
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"density": 8.607554660645315,
"density_atomic": 0.07450171062424815,
"volume": 483.2103813235537,
"volume_molar": 8.083224813954764,
"formula_full": "Ba4 Lu8 Co4 O20",
"formula_reduced": "BaLu2CoO5",
"formula_anonymous": "ABC2D5",
"energy": -283.98531258,
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"updated_at": "2021-11-28T01:34:34.645000Z",
"spacegroup": 62
},
{
"id": "mp-1192801",
"created_at": "2022-09-04T14:39:33.191042Z",
"structure_string": "Ca2 B4 O20\n1.0\n0.000000 5.725792 0.000000\n1.066408 0.000000 8.909810\n5.898574 0.000000 -1.577146\nCa B O\n2 4 20\ndirect\n0.135538 0.750000 0.000000 Ca\n0.864462 0.250000 0.000000 Ca\n0.658997 0.564671 0.263080 B\n0.658997 0.935329 0.736920 B\n0.341003 0.435329 0.736920 B\n0.341003 0.064671 0.263080 B\n0.745644 0.547973 0.034317 O\n0.745644 0.952027 0.965683 O\n0.254356 0.452027 0.965683 O\n0.254356 0.047973 0.034317 O\n0.834588 0.674426 0.216979 O\n0.834588 0.825574 0.783021 O\n0.165412 0.325574 0.783021 O\n0.165412 0.174426 0.216979 O\n0.729786 0.433548 0.355577 O\n0.729786 0.066452 0.644423 O\n0.270214 0.566452 0.644423 O\n0.270214 0.933548 0.355577 O\n0.430305 0.630793 0.311386 O\n0.430305 0.869207 0.688614 O\n0.569695 0.369207 0.688614 O\n0.569695 0.130793 0.311386 O\n0.727629 0.030066 0.399858 O\n0.727629 0.469934 0.600142 O\n0.272371 0.969934 0.600142 O\n0.272371 0.530066 0.399858 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.370835204389753,
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"volume": 310.55009403369854,
"volume_molar": 7.19298607423911,
"formula_full": "Ca2 B4 O20",
"formula_reduced": "Ca(BO5)2",
"formula_anonymous": "AB2C10",
"energy": -155.18925644,
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"updated_at": "2021-11-28T01:34:27.969000Z",
"spacegroup": 13
},
{
"id": "mp-1659",
"created_at": "2022-09-04T14:39:32.099038Z",
"structure_string": "Th4 Re8\n1.0\n2.706395 -4.687614 0.000000\n2.706395 4.687614 0.000000\n0.000000 0.000000 9.429472\nTh Re\n4 8\ndirect\n0.333333 0.666667 0.060927 Th\n0.666667 0.333333 0.560927 Th\n0.666667 0.333333 0.939073 Th\n0.333333 0.666667 0.439073 Th\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.830514 0.661029 0.250000 Re\n0.169486 0.830514 0.750000 Re\n0.661029 0.830514 0.750000 Re\n0.338971 0.169486 0.250000 Re\n0.830514 0.169486 0.250000 Re\n0.169486 0.338971 0.750000 Re\n",
"nsites": 12,
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],
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"density": 16.78071860572601,
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"volume": 239.25465484519916,
"volume_molar": 12.00687674135838,
"formula_full": "Th4 Re8",
"formula_reduced": "ThRe2",
"formula_anonymous": "AB2",
"energy": -130.36813549,
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