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{
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{
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0.559076 Si\n0.188413 0.035987 0.799500 Si\n0.188960 0.277276 0.701187 Si\n0.182221 0.793340 0.961993 Si\n0.814469 0.038685 0.392334 Si\n0.185531 0.961315 0.607666 Si\n0.815626 0.383107 0.888954 Si\n0.314005 0.560016 0.953319 Si\n0.685995 0.560016 0.953319 Si\n0.315626 0.383107 0.611046 Si\n0.185995 0.560016 0.546681 Si\n0.314469 0.961315 0.892334 Si\n0.814005 0.560016 0.546681 Si\n0.317779 0.793340 0.538007 Si\n0.817779 0.793340 0.961993 Si\n0.317779 0.206660 0.461993 Si\n0.317852 0.814378 0.059076 Si\n0.682221 0.206660 0.461993 Si\n0.688413 0.964013 0.299500 Si\n0.684374 0.383107 0.611046 Si\n0.184374 0.616893 0.111046 Si\n0.182221 0.206660 0.038007 Si\n0.311040 0.277276 0.798813 Si\n0.317852 0.185622 0.940924 Si\n0.811587 0.035987 0.799500 Si\n0.684374 0.616893 0.388954 Si\n0.688960 0.277276 0.798813 Si\n0.811040 0.722724 0.298813 Si\n0.688413 0.035987 0.700500 Si\n0.000000 0.026553 0.801594 O\n0.000000 0.730016 0.298447 O\n0.281801 0.329457 0.448329 O\n0.740138 0.500000 0.000000 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{
"id": "mp-24267",
"created_at": "2022-09-04T14:42:27.076166Z",
"structure_string": "Zn1 P4 H16 N2 O16\n1.0\n-7.147724 0.000000 0.000000\n-0.032306 -7.419200 0.000000\n2.540384 1.251398 7.309218\nZn P H N O\n1 4 16 2 16\ndirect\n0.000000 0.500000 0.000000 Zn\n0.834824 0.253999 0.257425 P\n0.165176 0.746001 0.742575 P\n0.246042 0.216804 0.258362 P\n0.753958 0.783196 0.741638 P\n0.573690 0.718083 0.328620 H\n0.426310 0.281917 0.671380 H\n0.445423 0.683472 0.100201 H\n0.554577 0.316528 0.899799 H\n0.676191 0.607329 0.175929 H\n0.356140 0.165074 0.810793 H\n0.120070 0.701753 0.347502 H\n0.879930 0.298247 0.652498 H\n0.643860 0.834926 0.189207 H\n0.877895 0.165561 0.794164 H\n0.757702 0.020972 0.022690 H\n0.242298 0.979028 0.977310 H\n0.566203 0.273726 0.422723 H\n0.433797 0.726274 0.577277 H\n0.323809 0.392671 0.824071 H\n0.122105 0.834439 0.205836 H\n0.584314 0.711019 0.198285 N\n0.415686 0.288981 0.801715 N\n0.071172 0.237644 0.349296 O\n0.941496 0.279105 0.780761 O\n0.058504 0.720895 0.219239 O\n0.237112 0.691099 0.581243 O\n0.254218 0.943108 0.844626 O\n0.202383 0.615569 0.880899 O\n0.745782 0.056892 0.155374 O\n0.928828 0.762356 0.650704 O\n0.232074 0.020116 0.159206 O\n0.767926 0.979884 0.840794 O\n0.429073 0.249033 0.440055 O\n0.570927 0.750967 0.559945 O\n0.239930 0.362816 0.143230 O\n0.760070 0.637184 0.856770 O\n0.762888 0.308901 0.418757 O\n0.797617 0.384431 0.119101 O\n",
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{
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"structure_string": "Li1 Ce1 Mg6 O8\n1.0\n8.901313 0.000000 0.000000\n0.000000 4.451019 0.000000\n-0.000000 0.000000 4.451019\nLi Ce Mg O\n1 1 6 8\ndirect\n0.000000 -0.000000 0.000000 Li\n0.500000 -0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.221708 -0.000000 0.500000 Mg\n0.778292 0.000000 0.500000 Mg\n0.221708 0.500000 -0.000000 Mg\n0.778292 0.500000 0.000000 Mg\n0.239647 -0.000000 -0.000000 O\n0.760353 0.000000 0.000000 O\n0.252258 0.500000 0.500000 O\n0.747742 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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"structure_string": "Si4 B2 H36 C62 S2 O6 F46\n1.0\n10.637004 0.000000 0.000000\n3.114692 13.361414 0.000000\n2.055425 5.416383 14.375628\nSi B H C S O F\n4 2 36 62 2 6 46\ndirect\n0.234815 0.295118 0.985440 Si\n0.765185 0.704882 0.014560 Si\n0.019301 0.256224 0.340770 Si\n0.980699 0.743776 0.659230 Si\n0.771720 0.225897 0.741154 B\n0.228280 0.774103 0.258846 B\n0.374002 0.430631 0.927574 H\n0.625998 0.569369 0.072426 H\n0.261240 0.448280 0.845560 H\n0.738760 0.551720 0.154440 H\n0.208810 0.491308 0.942265 H\n0.791190 0.508692 0.057735 H\n0.331796 0.105124 0.016972 H\n0.668204 0.894876 0.983028 H\n0.345352 0.184491 0.896522 H\n0.654648 0.815509 0.103478 H\n0.451627 0.186714 0.974564 H\n0.548373 0.813286 0.025436 H\n0.999219 0.353178 0.009583 H\n0.000781 0.646822 0.990417 H\n0.035387 0.291455 0.924583 H\n0.964613 0.708545 0.075417 H\n0.045015 0.210228 0.044364 H\n0.954985 0.789772 0.955636 H\n0.166211 0.132081 0.463407 H\n0.833789 0.867919 0.536593 H\n0.002033 0.117963 0.492119 H\n0.997967 0.882037 0.507881 H\n0.094838 0.062474 0.411146 H\n0.905162 0.937526 0.588854 H\n0.994292 0.451778 0.300888 H\n0.005708 0.548222 0.699112 H\n0.914270 0.389453 0.408843 H\n0.085730 0.610547 0.591157 H\n0.084185 0.379094 0.402831 H\n0.915815 0.620906 0.597169 H\n0.905426 0.179480 0.259328 H\n0.094574 0.820520 0.740672 H\n0.797995 0.250471 0.323465 H\n0.202005 0.749529 0.676535 H\n0.867313 0.322971 0.213967 H\n0.132687 0.677029 0.786033 H\n0.931926 0.211418 0.721768 C\n0.068074 0.788582 0.278232 C\n0.016816 0.132133 0.695133 C\n0.983184 0.867867 0.304867 C\n0.151036 0.124412 0.682809 C\n0.848964 0.875588 0.317191 C\n0.207928 0.196568 0.700381 C\n0.792072 0.803432 0.299619 C\n0.128459 0.275012 0.730202 C\n0.871541 0.724988 0.269798 C\n0.995458 0.280352 0.739749 C\n0.004542 0.719648 0.260251 C\n0.758695 0.196081 0.856423 C\n0.241305 0.803919 0.143577 C\n0.811340 0.092639 0.914776 C\n0.188660 0.907361 0.085224 C\n0.818238 0.060535 0.010791 C\n0.181762 0.939465 0.989209 C\n0.772362 0.134856 0.054715 C\n0.227638 0.865144 0.945285 C\n0.719414 0.238957 0.000487 C\n0.280586 0.761043 0.999513 C\n0.713743 0.266967 0.904412 C\n0.286257 0.733033 0.095588 C\n0.707184 0.147494 0.706609 C\n0.292816 0.852506 0.293391 C\n0.627358 0.076024 0.760020 C\n0.372642 0.923976 0.239980 C\n0.574879 0.013154 0.726414 C\n0.425121 0.986846 0.273586 C\n0.597490 0.022100 0.633531 C\n0.402510 0.977900 0.366469 C\n0.672267 0.095135 0.575969 C\n0.327733 0.904865 0.424031 C\n0.724128 0.154471 0.613419 C\n0.275872 0.845529 0.386581 C\n0.694797 0.348566 0.680453 C\n0.305203 0.651434 0.319547 C\n0.747282 0.425025 0.605074 C\n0.252718 0.574975 0.394926 C\n0.676837 0.524569 0.553007 C\n0.323163 0.475431 0.446993 C\n0.545586 0.552289 0.574426 C\n0.454414 0.447711 0.425574 C\n0.487435 0.478719 0.647875 C\n0.512565 0.521281 0.352125 C\n0.561791 0.380339 0.697539 C\n0.438209 0.619661 0.302461 C\n0.358733 0.356728 0.204038 C\n0.641267 0.643272 0.795962 C\n0.273283 0.429391 0.919752 C\n0.726717 0.570609 0.080248 C\n0.352130 0.181788 0.967554 C\n0.647870 0.818212 0.032446 C\n0.062077 0.286759 0.992259 C\n0.937923 0.713241 0.007741 C\n0.077469 0.130199 0.435563 C\n0.922531 0.869801 0.564437 C\n0.003080 0.380938 0.364816 C\n0.996920 0.619062 0.635184 C\n0.886079 0.252013 0.277240 C\n0.113921 0.747987 0.722760 C\n0.207774 0.333176 0.170066 S\n0.792226 0.666824 0.829934 S\n0.262216 0.271329 0.106873 O\n0.737784 0.728671 0.893127 O\n0.161539 0.254719 0.258520 O\n0.838461 0.745281 0.741480 O\n0.121421 0.432851 0.130929 O\n0.878579 0.567149 0.869071 O\n0.416499 0.416411 0.126333 F\n0.583501 0.583589 0.873667 F\n0.437771 0.263610 0.244111 F\n0.562229 0.736390 0.755889 F\n0.322282 0.409177 0.263820 F\n0.677718 0.590823 0.736180 F\n0.972989 0.054260 0.679277 F\n0.027011 0.945740 0.320723 F\n0.226469 0.046781 0.654603 F\n0.773531 0.953219 0.345397 F\n0.337159 0.190211 0.689951 F\n0.662841 0.809789 0.310049 F\n0.181474 0.345220 0.749926 F\n0.818526 0.654780 0.250074 F\n0.925230 0.360714 0.768446 F\n0.074770 0.639286 0.231554 F\n0.861193 0.014814 0.877736 F\n0.138807 0.985186 0.122264 F\n0.870146 0.958204 0.061740 F\n0.129854 0.041796 0.938260 F\n0.780784 0.107055 0.147249 F\n0.219216 0.892945 0.852751 F\n0.675217 0.313414 0.041426 F\n0.324783 0.686586 0.958574 F\n0.661792 0.371793 0.859221 F\n0.338208 0.628207 0.140779 F\n0.593348 0.063241 0.851109 F\n0.406652 0.936759 0.148891 F\n0.499491 0.944965 0.783427 F\n0.500509 0.055035 0.216573 F\n0.547661 0.962116 0.599765 F\n0.452339 0.037884 0.400235 F\n0.695052 0.106623 0.484813 F\n0.304948 0.893377 0.515187 F\n0.798400 0.222506 0.552436 F\n0.201600 0.777494 0.447564 F\n0.874381 0.407297 0.576060 F\n0.125619 0.592703 0.423940 F\n0.735877 0.594697 0.481797 F\n0.264123 0.405303 0.518203 F\n0.476003 0.648296 0.525339 F\n0.523997 0.351704 0.474661 F\n0.359376 0.504584 0.670111 F\n0.640624 0.495416 0.329889 F\n0.497123 0.312953 0.767826 F\n0.502877 0.687047 0.232174 F\n",
"nsites": 158,
"nelements": 7,
"elements": [
"Si",
"B",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "B-C-F-H-O-S-Si",
"density": 1.5839987437396499,
"density_atomic": 0.07733187098763097,
"volume": 2043.1420833626498,
"volume_molar": 7.787398239676918,
"formula_full": "Si4 B2 H36 C62 S2 O6 F46",
"formula_reduced": "Si2BH18C31SO3F23",
"formula_anonymous": "ABC2D3E18F23G31",
"energy": -981.71361592,
"energy_per_atom": -6.2133773159493675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.33961592,
"band_gap": 3.5495,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.528000Z",
"spacegroup": 2
},
{
"id": "mp-772024",
"created_at": "2022-09-04T14:43:23.951242Z",
"structure_string": "Ba12 La4 Br36\n1.0\n7.538961 0.000000 0.000000\n0.000000 8.100884 0.000000\n0.000000 1.134688 31.514791\nBa La Br\n12 4 36\ndirect\n0.971804 0.680455 0.933179 Ba\n0.003671 0.708902 0.691931 Ba\n0.028196 0.680455 0.433179 Ba\n0.996329 0.708902 0.191931 Ba\n0.987626 0.314866 0.569951 Ba\n0.984301 0.282646 0.808437 Ba\n0.012374 0.314866 0.069951 Ba\n0.015699 0.282646 0.308437 Ba\n0.524869 0.217283 0.692007 Ba\n0.516102 0.180727 0.930865 Ba\n0.475131 0.217283 0.192007 Ba\n0.483898 0.180727 0.430865 Ba\n0.519713 0.796111 0.806659 La\n0.544897 0.820480 0.566963 La\n0.480287 0.796111 0.306659 La\n0.455103 0.820480 0.066963 La\n0.795052 0.977339 0.868217 Br\n0.813568 0.983249 0.752782 Br\n0.809004 0.992466 0.627268 Br\n0.204948 0.977339 0.368217 Br\n0.186432 0.983249 0.252782 Br\n0.702320 0.890661 0.994090 Br\n0.190996 0.992466 0.127268 Br\n0.334213 0.847046 0.891645 Br\n0.297680 0.890661 0.494090 Br\n0.401180 0.840760 0.708310 Br\n0.665787 0.847046 0.391645 Br\n0.598820 0.840760 0.208310 Br\n0.162759 0.647208 0.795952 Br\n0.212512 0.650695 0.599301 Br\n0.837241 0.647208 0.295952 Br\n0.787488 0.650695 0.099301 Br\n0.742572 0.588504 0.511602 Br\n0.677812 0.509942 0.866545 Br\n0.691046 0.515418 0.752363 Br\n0.697358 0.528107 0.627623 Br\n0.257428 0.588504 0.011602 Br\n0.322188 0.509942 0.366545 Br\n0.308954 0.515418 0.252363 Br\n0.302642 0.528107 0.127623 Br\n0.762918 0.399151 0.990095 Br\n0.237082 0.399151 0.490095 Br\n0.149340 0.343609 0.900846 Br\n0.108407 0.322354 0.698618 Br\n0.850660 0.343609 0.400846 Br\n0.891593 0.322354 0.198618 Br\n0.395200 0.146196 0.797616 Br\n0.357056 0.122086 0.598432 Br\n0.604800 0.146196 0.297616 Br\n0.642944 0.122086 0.098432 Br\n0.755094 0.063001 0.510517 Br\n0.244906 0.063001 0.010517 Br\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.3829059577736045,
"density_atomic": 0.02701749018037423,
"volume": 1924.6791486861837,
"volume_molar": 22.2897860600484,
"formula_full": "Ba12 La4 Br36",
"formula_reduced": "Ba3LaBr9",
"formula_anonymous": "AB3C9",
"energy": -233.08966344,
"energy_per_atom": -4.4824935276923075,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.86566344,
"band_gap": 3.0352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0056051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.107000Z",
"spacegroup": 7
}
]
}