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{
"id": "mp-707720",
"created_at": "2022-09-04T14:41:46.924764Z",
"structure_string": "Mg2 H80 C20 Br4 N40 O20\n1.0\n7.201742 0.000000 0.000000\n0.000000 9.871485 0.000000\n0.000000 1.636671 24.000630\nMg H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.738713 0.771170 0.993996 H\n0.238713 0.228830 0.506004 H\n0.261287 0.228830 0.006004 H\n0.761287 0.771170 0.493996 H\n0.620659 0.679658 0.944655 H\n0.120659 0.320342 0.555345 H\n0.379341 0.320342 0.055345 H\n0.879341 0.679658 0.444655 H\n0.696945 0.733606 0.849219 H\n0.196945 0.266394 0.650781 H\n0.303055 0.266394 0.150781 H\n0.803055 0.733606 0.349219 H\n0.782979 0.892504 0.830812 H\n0.282979 0.107496 0.669188 H\n0.217021 0.107496 0.169188 H\n0.717021 0.892504 0.330812 H\n0.669277 0.737798 0.128116 H\n0.169277 0.262202 0.371884 H\n0.330723 0.262202 0.871884 H\n0.830723 0.737798 0.628116 H\n0.572810 0.863885 0.165956 H\n0.072810 0.136115 0.334044 H\n0.427190 0.136115 0.834044 H\n0.927190 0.863885 0.665956 H\n0.578490 0.092244 0.127248 H\n0.078490 0.907756 0.372752 H\n0.421510 0.907756 0.872752 H\n0.921510 0.092244 0.627248 H\n0.708758 0.130004 0.066890 H\n0.208758 0.869996 0.433110 H\n0.291242 0.869996 0.933110 H\n0.791242 0.130004 0.566890 H\n0.338347 0.601998 0.000335 H\n0.838347 0.398002 0.499665 H\n0.661653 0.398002 0.999665 H\n0.161653 0.601998 0.500335 H\n0.343490 0.570490 0.072466 H\n0.843490 0.429510 0.427534 H\n0.656510 0.429510 0.927534 H\n0.156510 0.570490 0.572466 H\n0.077090 0.852365 0.103861 H\n0.577090 0.147635 0.396139 H\n0.922910 0.147635 0.896139 H\n0.422910 0.852365 0.603861 H\n0.145119 0.688059 0.129205 H\n0.645119 0.311941 0.370795 H\n0.854881 0.311941 0.870795 H\n0.354881 0.688059 0.629205 H\n0.305185 0.499348 0.315409 H\n0.805185 0.500652 0.184591 H\n0.694815 0.500652 0.684591 H\n0.194815 0.499348 0.815409 H\n0.071331 0.500492 0.329904 H\n0.571331 0.499508 0.170096 H\n0.928669 0.499508 0.670096 H\n0.428669 0.500492 0.829904 H\n0.436505 0.633138 0.441341 H\n0.936505 0.366862 0.058659 H\n0.563495 0.366862 0.558659 H\n0.063495 0.633138 0.941341 H\n0.515002 0.570059 0.379284 H\n0.015002 0.429941 0.120716 H\n0.484998 0.429941 0.620716 H\n0.984998 0.570059 0.879284 H\n0.989841 0.281277 0.760053 H\n0.489841 0.718723 0.739947 H\n0.010159 0.718723 0.239947 H\n0.510159 0.281277 0.260053 H\n0.107824 0.125334 0.761675 H\n0.607824 0.874666 0.738325 H\n0.892176 0.874666 0.238325 H\n0.392176 0.125334 0.261675 H\n0.543926 0.126424 0.747441 H\n0.043926 0.873576 0.752559 H\n0.456074 0.873576 0.252559 H\n0.956074 0.126424 0.247441 H\n0.660454 0.281221 0.757772 H\n0.160454 0.718779 0.742228 H\n0.339546 0.718779 0.242228 H\n0.839546 0.281221 0.257772 H\n0.779467 0.842436 0.914597 C\n0.279467 0.157564 0.585403 C\n0.220533 0.157564 0.085403 C\n0.720533 0.842436 0.414597 C\n0.705025 0.930809 0.092273 C\n0.205025 0.069191 0.407727 C\n0.294975 0.069191 0.907727 C\n0.794975 0.930809 0.592273 C\n0.200558 0.742185 0.045951 C\n0.700558 0.257815 0.454049 C\n0.799442 0.257815 0.954049 C\n0.299442 0.742185 0.545951 C\n0.232236 0.554866 0.393842 C\n0.732236 0.445134 0.106158 C\n0.767764 0.445134 0.606158 C\n0.267764 0.554866 0.893842 C\n0.825897 0.109480 0.755962 C\n0.325897 0.890520 0.744038 C\n0.174103 0.890520 0.244038 C\n0.674103 0.109480 0.255962 C\n0.773733 0.521685 0.801563 Br\n0.273733 0.478315 0.698437 Br\n0.226267 0.478315 0.198437 Br\n0.726267 0.521685 0.301563 Br\n0.724591 0.745313 0.953741 N\n0.224591 0.254687 0.546259 N\n0.275409 0.254687 0.046259 N\n0.775409 0.745313 0.453741 N\n0.721275 0.829975 0.861066 N\n0.221275 0.170025 0.638934 N\n0.278725 0.170025 0.138934 N\n0.778725 0.829975 0.361066 N\n0.634484 0.836964 0.130392 N\n0.134484 0.163036 0.369608 N\n0.365516 0.163036 0.869608 N\n0.865516 0.836964 0.630392 N\n0.676598 0.063442 0.099981 N\n0.176598 0.936558 0.400019 N\n0.323402 0.936558 0.900019 N\n0.823402 0.063442 0.599981 N\n0.290623 0.624510 0.038860 N\n0.790623 0.375490 0.461140 N\n0.709377 0.375490 0.961140 N\n0.209377 0.624510 0.538860 N\n0.139739 0.762691 0.097810 N\n0.639739 0.237309 0.402190 N\n0.860261 0.237309 0.902190 N\n0.360261 0.762691 0.597810 N\n0.204023 0.493025 0.345028 N\n0.704023 0.506975 0.154972 N\n0.795977 0.506975 0.654972 N\n0.295977 0.493025 0.845028 N\n0.410217 0.581193 0.407301 N\n0.910217 0.418807 0.092699 N\n0.589783 0.418807 0.592699 N\n0.089783 0.581193 0.907301 N\n0.985597 0.178221 0.763501 N\n0.485597 0.821779 0.736499 N\n0.014403 0.821779 0.236499 N\n0.514403 0.178221 0.263501 N\n0.664396 0.179502 0.753149 N\n0.164396 0.820498 0.746851 N\n0.335604 0.820498 0.246851 N\n0.835604 0.179502 0.253149 N\n0.879126 0.941712 0.926754 O\n0.379126 0.058288 0.573246 O\n0.120874 0.058288 0.073246 O\n0.620874 0.941712 0.426754 O\n0.798004 0.893437 0.050954 O\n0.298004 0.106563 0.449046 O\n0.201996 0.106563 0.949046 O\n0.701996 0.893437 0.550954 O\n0.171638 0.827880 0.004725 O\n0.671638 0.172120 0.495275 O\n0.828362 0.172120 0.995275 O\n0.328362 0.827880 0.504725 O\n0.097571 0.578228 0.425198 O\n0.597571 0.421772 0.074802 O\n0.902429 0.421772 0.574802 O\n0.402429 0.578228 0.925198 O\n0.827729 0.980888 0.752615 O\n0.327729 0.019112 0.747385 O\n0.172271 0.019112 0.247385 O\n0.672271 0.980888 0.252615 O\n",
"nsites": 166,
"nelements": 6,
"elements": [
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"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-Mg-N-O",
"density": 1.527288268907696,
"density_atomic": 0.09728937142011834,
"volume": 1706.2501029344,
"volume_molar": 6.1899266817081,
"formula_full": "Mg2 H80 C20 Br4 N40 O20",
"formula_reduced": "MgH40C10Br2(N2O)10",
"formula_anonymous": "AB2C10D10E20F40",
"energy": -1025.26757969,
"energy_per_atom": -6.176310721024096,
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"is_stable": null,
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"band_gap": 4.8406,
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"updated_at": "2021-11-28T01:35:39.528000Z",
"spacegroup": 14
},
{
"id": "mp-1229309",
"created_at": "2022-09-04T14:39:32.958490Z",
"structure_string": "Ba8 Na8 Zr8 Si24 O92\n1.0\n0.000000 0.000000 -12.478896\n-8.230590 -10.489829 0.000000\n-8.261236 10.513919 0.000000\nBa Na Zr Si O\n8 8 8 24 92\ndirect\n0.459688 0.976576 0.318609 Ba\n0.538694 0.317880 0.977075 Ba\n0.961306 0.817880 0.477075 Ba\n0.040312 0.476576 0.818609 Ba\n0.540312 0.023424 0.681391 Ba\n0.461306 0.682120 0.022925 Ba\n0.038694 0.182120 0.522925 Ba\n0.959688 0.523424 0.181391 Ba\n0.750575 0.545220 0.953720 Na\n0.250576 0.954780 0.546280 Na\n0.249424 0.454780 0.046280 Na\n0.749425 0.045220 0.453720 Na\n0.398281 0.380500 0.449518 Na\n0.101719 0.880500 0.949518 Na\n0.601719 0.619500 0.550482 Na\n0.898281 0.119500 0.050482 Na\n0.735662 0.792708 0.209449 Zr\n0.264338 0.207292 0.790551 Zr\n0.235662 0.707292 0.290551 Zr\n0.764338 0.292708 0.709449 Zr\n0.245751 0.208201 0.286183 Zr\n0.745751 0.291799 0.213817 Zr\n0.754249 0.791799 0.713817 Zr\n0.254249 0.708201 0.786183 Zr\n0.522036 0.690574 0.308990 Si\n0.477964 0.309426 0.691010 Si\n0.022036 0.809426 0.191010 Si\n0.977964 0.190574 0.808990 Si\n0.498069 0.174911 0.174574 Si\n0.001931 0.674911 0.674574 Si\n0.501931 0.825089 0.825426 Si\n0.998069 0.325089 0.325426 Si\n0.689611 0.028071 0.159911 Si\n0.308147 0.155457 0.023966 Si\n0.191853 0.655457 0.523966 Si\n0.810389 0.528071 0.659911 Si\n0.310389 0.971929 0.840089 Si\n0.691853 0.844543 0.976034 Si\n0.808147 0.344543 0.476034 Si\n0.189611 0.471929 0.340089 Si\n0.332514 0.181409 0.536530 Si\n0.667401 0.537649 0.179801 Si\n0.832599 0.037649 0.679801 Si\n0.167486 0.681409 0.036530 Si\n0.667486 0.818591 0.463470 Si\n0.332599 0.462351 0.820199 Si\n0.167401 0.962351 0.320199 Si\n0.832514 0.318591 0.963470 Si\n0.428672 0.269987 0.573313 O\n0.568887 0.573365 0.263952 O\n0.931113 0.073365 0.763952 O\n0.071328 0.769987 0.073313 O\n0.571328 0.730013 0.426687 O\n0.431113 0.426635 0.736048 O\n0.068887 0.926635 0.236048 O\n0.928672 0.230013 0.926687 O\n0.393165 0.879406 0.120289 O\n0.606835 0.120594 0.879711 O\n0.893165 0.620594 0.379711 O\n0.106835 0.379406 0.620289 O\n0.412735 0.187329 0.267281 O\n0.584156 0.266350 0.180252 O\n0.915844 0.766350 0.680252 O\n0.087265 0.687329 0.767281 O\n0.587265 0.812671 0.732719 O\n0.415844 0.733650 0.819748 O\n0.084156 0.233650 0.319748 O\n0.912735 0.312671 0.232719 O\n0.227874 0.183798 0.123447 O\n0.768170 0.127840 0.184417 O\n0.731830 0.627840 0.684417 O\n0.272126 0.683798 0.623447 O\n0.772126 0.816202 0.876553 O\n0.231830 0.872160 0.815583 O\n0.268170 0.372160 0.315583 O\n0.727874 0.316202 0.376553 O\n0.715772 0.963232 0.040975 O\n0.284228 0.036768 0.959025 O\n0.215772 0.536768 0.459025 O\n0.784228 0.463232 0.540975 O\n0.896597 0.641807 0.915811 O\n0.102115 0.916269 0.639749 O\n0.397885 0.416269 0.139749 O\n0.603403 0.141807 0.415811 O\n0.103403 0.358193 0.084189 O\n0.897885 0.083731 0.360251 O\n0.602115 0.583731 0.860251 O\n0.396597 0.858193 0.584189 O\n0.564663 0.766320 0.237467 O\n0.435337 0.233680 0.762533 O\n0.064663 0.733680 0.262533 O\n0.935337 0.266320 0.737467 O\n0.694808 0.950622 0.237362 O\n0.305459 0.234270 0.947943 O\n0.194541 0.734270 0.447943 O\n0.805192 0.450622 0.737362 O\n0.305192 0.049378 0.762638 O\n0.694541 0.765730 0.052057 O\n0.805459 0.265730 0.552057 O\n0.194808 0.549378 0.262638 O\n0.233284 0.053543 0.285400 O\n0.772657 0.279242 0.055507 O\n0.727343 0.779242 0.555507 O\n0.266716 0.553543 0.785400 O\n0.766716 0.946457 0.714600 O\n0.227343 0.720758 0.944493 O\n0.272657 0.220758 0.444493 O\n0.733284 0.446457 0.214600 O\n0.386738 0.067127 0.507516 O\n0.614690 0.506688 0.064603 O\n0.885310 0.006688 0.564603 O\n0.113262 0.567127 0.007516 O\n0.613262 0.932873 0.492484 O\n0.385310 0.493312 0.935397 O\n0.114690 0.993312 0.435397 O\n0.886738 0.432873 0.992484 O\n0.561728 0.064877 0.167752 O\n0.434474 0.163778 0.064111 O\n0.065526 0.663778 0.564111 O\n0.938272 0.564877 0.667752 O\n0.438272 0.935123 0.832248 O\n0.565526 0.836222 0.935889 O\n0.934474 0.336222 0.435889 O\n0.061728 0.435123 0.332248 O\n0.893421 0.811635 0.186882 O\n0.106579 0.188365 0.813118 O\n0.393421 0.688365 0.313118 O\n0.606579 0.311635 0.686882 O\n0.243306 0.185468 0.628323 O\n0.755217 0.630876 0.184940 O\n0.744783 0.130876 0.684940 O\n0.256694 0.685468 0.128323 O\n0.756695 0.814532 0.371677 O\n0.244783 0.369124 0.815060 O\n0.255217 0.869124 0.315060 O\n0.743305 0.314532 0.871677 O\n0.586173 0.450690 0.408149 O\n0.913827 0.950690 0.908149 O\n0.413827 0.549310 0.591851 O\n0.086173 0.049310 0.091851 O\n",
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"elements": [
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"chemical_system": "Ba-Na-O-Si-Zr",
"density": 3.194894531209887,
"density_atomic": 0.0647764657005862,
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"volume_molar": 9.296803545651768,
"formula_full": "Ba8 Na8 Zr8 Si24 O92",
"formula_reduced": "Ba2Na2Zr2Si6O23",
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"energy": -1058.31195693,
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"updated_at": "2021-11-28T01:34:28.810000Z",
"spacegroup": 14
},
{
"id": "mp-1199040",
"created_at": "2022-09-04T14:46:10.346693Z",
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{
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{
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{
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"updated_at": "2021-11-28T01:36:10.552000Z",
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},
{
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{
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O\n0.499854 0.661197 0.897677 O\n0.000146 0.161197 0.397677 O\n0.500146 0.338803 0.102323 O\n0.000146 0.338803 0.397677 O\n-0.000146 0.661197 0.602323 O\n0.146029 0.250000 0.018502 O\n0.853971 0.750000 0.981498 O\n0.353971 0.750000 0.518502 O\n0.646029 0.250000 0.481498 O\n0.045420 0.652259 0.308768 O\n0.954580 0.347741 0.691232 O\n0.454580 0.347741 0.808768 O\n0.954580 0.152259 0.691232 O\n0.545420 0.652259 0.191232 O\n0.045420 0.847741 0.308768 O\n0.545420 0.847741 0.191232 O\n0.454580 0.152259 0.808768 O\n",
"nsites": 176,
"nelements": 7,
"elements": [
"K",
"Na",
"Cu",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-K-N-Na-O-P",
"density": 2.002389503651201,
"density_atomic": 0.0941265051763746,
"volume": 1869.824016840002,
"volume_molar": 6.397922401044945,
"formula_full": "K4 Na4 Cu4 P16 H72 N16 O60",
"formula_reduced": "KNaCuP4H18N4O15",
"formula_anonymous": "ABCD4E4F15G18",
"energy": -1044.78306292,
"energy_per_atom": -5.936267402954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.78706292,
"band_gap": 0.9878,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.421000Z",
"spacegroup": 62
}
]
}