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{
"id": "mp-640740",
"created_at": "2022-09-04T14:39:12.063741Z",
"structure_string": "Na24 B52 O90\n1.0\n9.300867 -0.000700 -2.538331\n-0.860582 10.236786 -3.152030\n0.008815 0.008064 18.349756\nNa B O\n24 52 90\ndirect\n0.389472 0.310578 0.908351 Na\n0.718777 0.321984 0.753585 Na\n0.587991 0.836568 0.407060 Na\n0.305838 0.197279 0.398925 Na\n0.035758 0.823828 0.753610 Na\n0.814897 0.332217 0.405925 Na\n0.695842 0.798363 0.600509 Na\n0.038762 0.224542 0.913407 Na\n0.506698 0.298079 0.257123 Na\n0.964922 0.314848 0.090264 Na\n0.496419 0.041569 0.745029 Na\n0.482077 0.899325 0.089846 Na\n0.282043 0.569163 0.246239 Na\n0.092823 0.698300 0.398365 Na\n0.518311 0.808572 0.910265 Na\n0.747558 0.798148 0.253922 Na\n0.876449 0.719669 0.909070 Na\n0.905071 0.299497 0.602296 Na\n0.248169 0.546329 0.745563 Na\n0.966223 0.068747 0.246039 Na\n0.410341 0.430225 0.592780 Na\n0.186276 0.926859 0.593333 Na\n0.611187 0.397606 0.088931 Na\n0.124256 0.814021 0.089381 Na\n0.922044 0.015987 0.047649 B\n0.603117 0.231456 0.540152 B\n0.792089 0.854642 0.087063 B\n0.567204 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0.228279 B\n0.078790 0.968243 0.952189 B\n0.743016 0.099344 0.123367 B\n0.395048 0.689264 0.458916 B\n0.080944 0.292958 0.771351 B\n0.571807 0.400504 0.465335 B\n0.221900 0.891149 0.303241 B\n0.140504 0.523251 0.871141 B\n0.825424 0.055723 0.394343 B\n0.935940 0.731157 0.541208 B\n0.860393 0.652205 0.128945 B\n0.309303 0.022569 0.229064 B\n0.654129 0.631742 0.013193 B\n0.207181 0.767172 0.912786 B\n0.049454 0.960779 0.389200 B\n0.127102 0.515084 0.048067 B\n0.655821 0.713338 0.816757 O\n0.322857 0.803580 0.286994 O\n0.951186 0.595610 0.178221 O\n0.919171 0.173979 0.454899 O\n0.879393 0.783869 0.140371 O\n0.892033 0.888494 0.043043 O\n0.696019 0.107609 0.353842 O\n0.263543 0.000890 0.805048 O\n0.554329 0.902748 0.289724 O\n0.785321 0.023829 0.655931 O\n0.604425 0.332289 0.864964 O\n0.872166 0.522367 0.657053 O\n0.963916 0.303347 0.287242 O\n0.737289 0.196592 0.195580 O\n0.352609 0.811039 0.494168 O\n0.140588 0.311170 0.495913 O\n0.329040 0.739177 0.974369 O\n0.291216 0.587709 0.426906 O\n0.002177 0.047626 0.000847 O\n0.135945 0.088480 0.428397 O\n0.152621 0.388088 0.044740 O\n0.564342 0.551509 0.943929 O\n0.129177 0.866880 0.344009 O\n0.786320 0.722317 0.721484 O\n0.079508 0.720784 0.545714 O\n0.619913 0.107568 0.055628 O\n0.706599 0.159732 0.570513 O\n0.533984 0.674838 0.453681 O\n0.736747 0.142048 0.858640 O\n0.541745 0.501033 0.804559 O\n0.220715 0.618799 0.098379 O\n0.215143 0.365871 0.342064 O\n0.675636 0.007617 0.931622 O\n0.935702 0.224084 0.722648 O\n0.026796 0.904648 0.453153 O\n0.343161 0.896922 0.182595 O\n0.640793 0.237040 0.972523 O\n0.879077 0.119517 0.098629 O\n0.215219 0.002804 0.279148 O\n0.772577 0.916804 0.820898 O\n0.908057 0.982130 0.340874 O\n0.091409 0.642585 0.659315 O\n0.380433 0.049413 0.945095 O\n0.107693 0.845248 0.956726 O\n0.736327 0.402839 0.290771 O\n0.120332 0.643495 0.859860 O\n0.437253 0.608305 0.055893 O\n0.838268 0.396159 0.182538 O\n0.256237 0.509059 0.932433 O\n0.433307 0.482428 0.339981 O\n0.425236 0.403346 0.451118 O\n0.740532 0.967793 0.134142 O\n0.657183 0.608258 0.353073 O\n0.120552 0.019315 0.900536 O\n0.458853 0.697114 0.195344 O\n0.863260 0.660412 0.572198 O\n0.647090 0.320418 0.507060 O\n0.327550 0.076994 0.069843 O\n0.832947 0.603445 0.281737 O\n0.035972 0.016524 0.713300 O\n0.062981 0.502254 0.278350 O\n0.464700 0.222049 0.545508 O\n0.228742 0.098141 0.180008 O\n0.000239 0.544387 0.999836 O\n0.669828 0.764796 0.025933 O\n0.786417 0.969805 0.437346 O\n0.650786 0.471883 0.437729 O\n0.971321 0.451537 0.547563 O\n0.574598 0.950567 0.547173 O\n0.743410 0.577010 0.068131 O\n0.266314 0.111359 0.710673 O\n0.350257 0.032962 0.561685 O\n0.443555 0.613047 0.710312 O\n0.859116 0.820349 0.507935 O\n0.396534 0.467759 0.134353 O\n0.552913 0.818569 0.715215 O\n0.567458 0.141893 0.658684 O\n0.780545 0.517689 0.900443 O\n0.211169 0.532805 0.562729 O\n0.259271 0.831954 0.865301 O\n0.356452 0.263963 0.026155 O\n0.674408 0.515328 0.711470 O\n0.304278 0.753644 0.645226 O\n0.448547 0.103758 0.283451 O\n0.847042 0.343487 0.956874 O\n0.164698 0.318055 0.716315 O\n0.341887 0.252749 0.646143 O\n0.161751 0.213921 0.817744 O\n0.050931 0.418387 0.820094 O\n0.265142 0.284555 0.141837 O\n",
"nsites": 166,
"nelements": 3,
"elements": [
"Na",
"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 2.4266862308414434,
"density_atomic": 0.09498902089364664,
"volume": 1747.5703869593517,
"volume_molar": 6.339828227877641,
"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
"formula_anonymous": "A12B26C45",
"energy": -1280.21344714,
"energy_per_atom": -7.712129199638554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1218.38344714,
"band_gap": 4.9737,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.805000Z",
"spacegroup": 1
},
{
"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,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -994.95157969,
"band_gap": 4.8406,
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"total_magnetization": 0.1381133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.528000Z",
"spacegroup": 14
},
{
"id": "mp-1200272",
"created_at": "2022-09-04T14:39:29.262159Z",
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0.287781 H\n0.506168 0.202933 0.712219 H\n0.468807 0.046123 0.133763 H\n0.531193 0.953877 0.866237 H\n0.572424 0.019057 0.219484 H\n0.427576 0.980943 0.780516 H\n0.585716 0.951041 0.125054 H\n0.414284 0.048959 0.874946 H\n0.031565 0.632797 0.194691 H\n0.968435 0.367203 0.805309 H\n0.869187 0.670977 0.221709 H\n0.130813 0.329023 0.778291 H\n0.940419 0.712690 0.134978 H\n0.059581 0.287310 0.865022 H\n0.213431 0.854186 0.398847 H\n0.786569 0.145814 0.601153 H\n0.040634 0.756087 0.387221 H\n0.959366 0.243913 0.612779 H\n0.194377 0.716378 0.349280 H\n0.805623 0.283622 0.650720 H\n0.993546 0.998277 0.326772 H\n0.006454 0.001723 0.673228 H\n0.902970 0.955122 0.228315 H\n0.097030 0.044878 0.771685 H\n0.848431 0.877185 0.305304 H\n0.151569 0.122815 0.694696 H\n0.669214 0.233989 0.120586 H\n0.330786 0.766011 0.879414 H\n0.786113 0.347219 0.185759 H\n0.213887 0.652781 0.814241 H\n0.685616 0.229379 0.223921 H\n0.314384 0.770621 0.776079 H\n0.568340 0.410407 0.336996 H\n0.431660 0.589593 0.663004 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H\n0.402730 0.647465 0.526454 H\n0.538181 0.152612 0.344691 H\n0.461819 0.847388 0.655309 H\n0.554978 0.090916 0.431218 H\n0.445022 0.909084 0.568782 H\n0.407836 0.027080 0.357220 H\n0.592164 0.972920 0.642780 H\n0.194409 0.159718 0.545428 H\n0.805591 0.840282 0.454572 H\n0.178103 0.038393 0.476060 H\n0.821897 0.961607 0.523940 H\n0.335247 0.084203 0.548598 H\n0.664753 0.915797 0.451402 H\n0.078105 0.389358 0.265633 H\n0.921895 0.610642 0.734367 H\n0.017973 0.465565 0.344113 H\n0.982027 0.534435 0.655887 H\n0.207100 0.491176 0.336301 H\n0.792900 0.508824 0.663699 H\n0.887188 0.171727 0.326174 H\n0.112812 0.828273 0.673826 H\n0.913381 0.158068 0.428081 H\n0.086619 0.841932 0.571919 H\n0.844546 0.272225 0.397731 H\n0.155454 0.727775 0.602269 H\n0.240812 0.465874 0.506541 H\n0.759188 0.534126 0.493459 H\n0.049912 0.417673 0.512252 H\n0.950088 0.582327 0.487748 H\n0.175775 0.339665 0.545893 H\n0.824225 0.660335 0.454107 H\n0.280115 0.781256 0.071987 C\n0.719885 0.218744 0.928013 C\n0.441347 0.758869 0.227819 C\n0.558653 0.241131 0.772181 C\n0.508001 0.979864 0.162150 C\n0.491999 0.020136 0.837850 C\n0.971974 0.700944 0.196530 C\n0.028026 0.299056 0.803470 C\n0.137980 0.786017 0.357769 C\n0.862020 0.213983 0.642231 C\n0.944796 0.924512 0.281999 C\n0.055204 0.075488 0.718001 C\n0.680076 0.285354 0.178531 C\n0.319924 0.714646 0.821469 C\n0.574668 0.456545 0.285245 C\n0.425332 0.543455 0.714755 C\n0.545125 0.460016 0.108692 C\n0.454875 0.539984 0.891308 C\n0.141868 0.380321 0.084068 C\n0.858132 0.619679 0.915932 C\n0.267508 0.191406 0.010315 C\n0.732492 0.808594 0.989685 C\n0.054261 0.145645 0.130479 C\n0.945739 0.854355 0.869521 C\n0.503216 0.318300 0.504332 C\n0.496784 0.681700 0.495668 C\n0.472744 0.109692 0.387123 C\n0.527256 0.890308 0.612877 C\n0.256984 0.113319 0.508350 C\n0.743016 0.886681 0.491650 C\n0.105868 0.423307 0.328891 C\n0.894132 0.576693 0.671109 C\n0.922996 0.219322 0.385705 C\n0.077004 0.780678 0.614295 C\n0.150476 0.390200 0.499552 C\n0.849524 0.609800 0.500448 C\n0.225409 0.915589 0.222956 N\n0.774591 0.084411 0.777044 N\n0.352951 0.274647 0.186643 N\n0.647049 0.725353 0.813357 N\n0.249372 0.241460 0.366736 N\n0.750628 0.758540 0.633264 N\n",
"nsites": 166,
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"elements": [
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"chemical_system": "C-H-Li-N-Si-Yb",
"density": 1.1568842797511147,
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"volume_molar": 6.885293202221109,
"formula_full": "Li2 Yb2 Si12 H108 C36 N6",
"formula_reduced": "LiYbSi6H54(C6N)3",
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"energy": -869.4886110000001,
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"updated_at": "2021-11-28T01:34:26.819000Z",
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},
{
"id": "mp-680434",
"created_at": "2022-09-04T14:47:19.717755Z",
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"updated_at": "2021-11-28T01:38:07.081000Z",
"spacegroup": 191
},
{
"id": "mp-1198567",
"created_at": "2022-09-04T14:46:15.504823Z",
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"updated_at": "2021-11-28T01:37:28.173000Z",
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},
{
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{
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0.362494 O\n0.709058 0.362494 0.928441 O\n0.209058 0.928441 0.565947 O\n0.209058 0.637506 0.071559 O\n0.701784 0.731255 0.274682 O\n0.701784 0.543428 0.268745 O\n0.201784 0.268745 0.725318 O\n0.701784 0.725318 0.456572 O\n0.201784 0.456572 0.731255 O\n0.201784 0.274682 0.543428 O\n0.965798 0.950642 0.141299 O\n0.965798 0.190657 0.049358 O\n0.465798 0.049358 0.858701 O\n0.965798 0.858701 0.809343 O\n0.465798 0.809343 0.950642 O\n0.465798 0.141299 0.190657 O\n0.720487 0.737964 0.775837 O\n0.720487 0.037873 0.262036 O\n0.220487 0.262036 0.224163 O\n0.720487 0.224163 0.962128 O\n0.220487 0.962128 0.737964 O\n0.220487 0.775837 0.037873 O\n0.772016 0.874064 0.939496 O\n0.772016 0.065432 0.125936 O\n0.272016 0.125936 0.060504 O\n0.772016 0.060504 0.934568 O\n0.272016 0.934568 0.874064 O\n0.272016 0.939496 0.065432 O\n0.805128 0.865620 0.426182 O\n0.805128 0.560561 0.134380 O\n0.305128 0.134380 0.573818 O\n0.805128 0.573818 0.439439 O\n0.305128 0.439439 0.865620 O\n0.305128 0.426182 0.560561 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"updated_at": "2021-11-28T01:37:15.209000Z",
"spacegroup": 173
},
{
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"created_at": "2022-09-04T14:46:30.397957Z",
"structure_string": "Hg8 Te24 H96 C32 N8\n1.0\n22.296233 0.000000 0.000000\n0.000000 10.562152 0.000000\n0.000000 3.924290 10.515071\nHg Te H C N\n8 24 96 32 8\ndirect\n0.464301 0.461988 0.745827 Hg\n0.035699 0.961988 0.245827 Hg\n0.535699 0.538012 0.254173 Hg\n0.964301 0.038012 0.754173 Hg\n0.611648 0.404055 0.600389 Hg\n0.888352 0.904055 0.100389 Hg\n0.388352 0.595945 0.399611 Hg\n0.111648 0.095945 0.899611 Hg\n0.573778 0.350451 0.850930 Te\n0.926222 0.850451 0.350930 Te\n0.426222 0.649549 0.149070 Te\n0.073778 0.149549 0.649070 Te\n0.414028 0.311955 0.580543 Te\n0.085972 0.811955 0.080543 Te\n0.585972 0.688045 0.419457 Te\n0.914028 0.188045 0.919457 Te\n0.477329 0.723192 0.528301 Te\n0.022671 0.223192 0.028301 Te\n0.522671 0.276808 0.471699 Te\n0.977329 0.776808 0.971699 Te\n0.726920 0.360783 0.512277 Te\n0.773080 0.860783 0.012277 Te\n0.273080 0.639217 0.487723 Te\n0.226920 0.139217 0.987723 Te\n0.721142 0.565643 0.274764 Te\n0.778858 0.065643 0.774764 Te\n0.278858 0.434357 0.725236 Te\n0.221142 0.934357 0.225236 Te\n0.359858 0.524823 0.866395 Te\n0.140142 0.024823 0.366395 Te\n0.640142 0.475177 0.133605 Te\n0.859858 0.975177 0.633605 Te\n0.258576 0.755906 0.763179 H\n0.241424 0.255906 0.263179 H\n0.741424 0.244094 0.236821 H\n0.758576 0.744094 0.736821 H\n0.212667 0.863452 0.635700 H\n0.287333 0.363452 0.135700 H\n0.787333 0.136548 0.364300 H\n0.712667 0.636548 0.864300 H\n0.208484 0.878316 0.790541 H\n0.291516 0.378316 0.290541 H\n0.791516 0.121684 0.209459 H\n0.708484 0.621684 0.709459 H\n0.227299 0.107739 0.709348 H\n0.272701 0.607739 0.209348 H\n0.772701 0.892261 0.290652 H\n0.727299 0.392261 0.790652 H\n0.230294 0.102363 0.551146 H\n0.269706 0.602363 0.051146 H\n0.769706 0.897637 0.448854 H\n0.730294 0.397637 0.948854 H\n0.291824 0.175546 0.610738 H\n0.208176 0.675546 0.110738 H\n0.708176 0.824454 0.389262 H\n0.791824 0.324454 0.889262 H\n0.299345 0.971378 0.869274 H\n0.200655 0.471378 0.369274 H\n0.700655 0.028622 0.130726 H\n0.799345 0.528622 0.630726 H\n0.361220 0.027957 0.760421 H\n0.138780 0.527957 0.260421 H\n0.638780 0.972043 0.239579 H\n0.861220 0.472043 0.739579 H\n0.345535 0.849275 0.830315 H\n0.154465 0.349275 0.330315 H\n0.654465 0.150725 0.169685 H\n0.845535 0.650725 0.669685 H\n0.358179 0.029313 0.558190 H\n0.141821 0.529313 0.058190 H\n0.641821 0.970687 0.441810 H\n0.858179 0.470687 0.941810 H\n0.297192 0.953112 0.499470 H\n0.202808 0.453112 0.999470 H\n0.702808 0.046888 0.500530 H\n0.797192 0.546888 0.000530 H\n0.347788 0.848173 0.617469 H\n0.152212 0.348173 0.117469 H\n0.652212 0.151827 0.382531 H\n0.847788 0.651827 0.882531 H\n0.583392 0.999284 0.950599 H\n0.916608 0.499284 0.450599 H\n0.416608 0.000716 0.049401 H\n0.083392 0.500716 0.549401 H\n0.622707 0.840958 0.984030 H\n0.877293 0.340958 0.484030 H\n0.377293 0.159042 0.015970 H\n0.122707 0.659042 0.515970 H\n0.546082 0.840309 0.034710 H\n0.953918 0.340309 0.534710 H\n0.453918 0.159691 0.965290 H\n0.046082 0.659691 0.465290 H\n0.592356 0.686301 0.878874 H\n0.907644 0.186301 0.378874 H\n0.407644 0.313699 0.121126 H\n0.092356 0.813699 0.621126 H\n0.535844 0.738072 0.755399 H\n0.964156 0.238072 0.255399 H\n0.464156 0.261928 0.244601 H\n0.035844 0.761928 0.744601 H\n0.515317 0.694229 0.920403 H\n0.984683 0.194229 0.420403 H\n0.484683 0.305771 0.079597 H\n0.015317 0.805771 0.579597 H\n0.603339 0.059504 0.716382 H\n0.896661 0.559504 0.216382 H\n0.396661 0.940496 0.283618 H\n0.103339 0.440496 0.783618 H\n0.583785 0.936453 0.646143 H\n0.916215 0.436453 0.146143 H\n0.416215 0.063547 0.353857 H\n0.083785 0.563547 0.853857 H\n0.645771 0.905737 0.756941 H\n0.854229 0.405737 0.256941 H\n0.354229 0.094263 0.243059 H\n0.145771 0.594263 0.743059 H\n0.465189 0.901873 0.872362 H\n0.034811 0.401873 0.372362 H\n0.534811 0.098127 0.127638 H\n0.965189 0.598127 0.627638 H\n0.486807 0.952592 0.706816 H\n0.013193 0.452592 0.206816 H\n0.513193 0.047408 0.293184 H\n0.986807 0.547408 0.793184 H\n0.503780 0.060479 0.795512 H\n0.996220 0.560479 0.295512 H\n0.496220 0.939521 0.204488 H\n0.003780 0.439521 0.704488 H\n0.237757 0.856265 0.721866 C\n0.262243 0.356265 0.221866 C\n0.762243 0.143735 0.278134 C\n0.737757 0.643735 0.778134 C\n0.256593 0.097755 0.635095 C\n0.243407 0.597755 0.135095 C\n0.743407 0.902245 0.364905 C\n0.756593 0.402245 0.864905 C\n0.325965 0.951200 0.795752 C\n0.174035 0.451200 0.295752 C\n0.674035 0.048800 0.204248 C\n0.825965 0.548800 0.704248 C\n0.325305 0.946668 0.581354 C\n0.174695 0.446668 0.081354 C\n0.674695 0.053332 0.418646 C\n0.825305 0.553332 0.918646 C\n0.579161 0.892237 0.961329 C\n0.920839 0.392237 0.461329 C\n0.420839 0.107763 0.038671 C\n0.079161 0.607763 0.538671 C\n0.549896 0.739692 0.848543 C\n0.950104 0.239692 0.348543 C\n0.450104 0.260308 0.151457 C\n0.049896 0.760308 0.651457 C\n0.601203 0.951157 0.731701 C\n0.898797 0.451157 0.231701 C\n0.398797 0.048843 0.268299 C\n0.101203 0.548843 0.768299 C\n0.498590 0.955571 0.800587 C\n0.001410 0.455571 0.300587 C\n0.501410 0.044429 0.199413 C\n0.998590 0.544429 0.699413 C\n0.286287 0.961730 0.684324 N\n0.213713 0.461730 0.184324 N\n0.713713 0.038270 0.315676 N\n0.786287 0.538270 0.815676 N\n0.557696 0.884689 0.836866 N\n0.942304 0.384689 0.336866 N\n0.442304 0.115311 0.163134 N\n0.057696 0.615311 0.663134 N\n",
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"elements": [
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"formula_full": "Hg8 Te24 H96 C32 N8",
"formula_reduced": "HgTe3H12C4N",
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"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 14
},
{
"id": "mp-650814",
"created_at": "2022-09-04T14:46:24.210542Z",
"structure_string": "Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 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"elements": [
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],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
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"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
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"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
},
{
"id": "mp-729188",
"created_at": "2022-09-04T14:46:59.946688Z",
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F\n0.307857 0.380017 0.478738 F\n0.192143 0.380017 0.978738 F\n0.692143 0.619983 0.521262 F\n0.807857 0.619983 0.021262 F\n0.370705 0.243952 0.576393 F\n0.129295 0.243952 0.076393 F\n0.629295 0.756048 0.423607 F\n0.870705 0.756048 0.923607 F\n",
"nsites": 168,
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"elements": [
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],
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"density": 2.3200728950664633,
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"volume": 2311.065195900988,
"volume_molar": 8.284261854317098,
"formula_full": "Sb16 H80 C24 F48",
"formula_reduced": "Sb2H10(CF2)3",
"formula_anonymous": "A2B3C6D10",
"energy": -823.29043776,
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"updated_at": "2021-11-28T01:37:48.723000Z",
"spacegroup": 14
}
]
}