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{
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{
"id": "mp-556308",
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"structure_string": "Cr2 Hg2 Pb4 O12\n1.0\n6.593715 0.000000 0.000000\n-2.512728 6.902537 0.000000\n-0.491947 -0.299242 7.971862\nCr Hg Pb O\n2 2 4 12\ndirect\n0.301024 0.234219 0.850693 Cr\n0.698976 0.765781 0.149307 Cr\n0.316309 0.301168 0.364205 Hg\n0.683691 0.698832 0.635795 Hg\n0.826714 0.264858 0.606903 Pb\n0.225202 0.744112 0.857196 Pb\n0.774798 0.255888 0.142804 Pb\n0.173286 0.735142 0.393097 Pb\n0.053206 0.388334 0.370084 O\n0.946794 0.611666 0.629916 O\n0.411186 0.767375 0.624933 O\n0.660404 0.857793 0.965955 O\n0.456764 0.655278 0.222662 O\n0.156601 0.051827 0.718708 O\n0.163269 0.388795 0.868006 O\n0.339596 0.142207 0.034045 O\n0.588814 0.232625 0.375067 O\n0.843399 0.948173 0.281292 O\n0.836731 0.611205 0.131994 O\n0.543236 0.344722 0.777338 O\n",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:39:13.202528Z",
"structure_string": "Rb6 Tm2 O6\n1.0\n6.233286 3.845748 0.000000\n-6.233286 3.845748 0.000000\n0.000000 1.162097 7.146606\nRb Tm O\n6 2 6\ndirect\n0.635640 0.635640 0.644421 Rb\n0.205607 0.794393 0.500000 Rb\n0.794393 0.205607 0.500000 Rb\n0.739077 0.260923 0.000000 Rb\n0.260923 0.739077 0.000000 Rb\n0.364360 0.364360 0.355579 Rb\n0.825162 0.825162 0.148182 Tm\n0.174838 0.174838 0.851818 Tm\n0.897250 0.897250 0.846132 O\n0.833990 0.558664 0.267367 O\n0.558664 0.833990 0.267367 O\n0.166010 0.441336 0.732633 O\n0.441336 0.166010 0.732633 O\n0.102750 0.102750 0.153868 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.587971834062701,
"density_atomic": 0.04086018452318737,
"volume": 342.6318349603945,
"volume_molar": 14.73840813563275,
"formula_full": "Rb6 Tm2 O6",
"formula_reduced": "Rb3TmO3",
"formula_anonymous": "AB3C3",
"energy": -75.87896531,
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"updated_at": "2021-11-28T01:34:36.034000Z",
"spacegroup": 12
},
{
"id": "mp-1199958",
"created_at": "2022-09-04T14:39:13.195987Z",
"structure_string": "Na6 Np2 H4 Se4 O22\n1.0\n7.105240 0.023927 -0.735660\n-3.068286 7.556486 0.051934\n-0.001661 0.087950 9.893171\nNa Np H Se O\n6 2 4 4 22\ndirect\n0.888153 0.275056 0.601088 Na\n0.111847 0.724944 0.398912 Na\n0.841523 0.787778 0.090840 Na\n0.158477 0.212222 0.909160 Na\n0.536241 0.918218 0.818386 Na\n0.463759 0.081782 0.181614 Na\n0.912570 0.728826 0.742056 Np\n0.087430 0.271174 0.257944 Np\n0.482820 0.675224 0.595101 H\n0.517180 0.324776 0.404899 H\n0.433850 0.513521 0.693245 H\n0.566150 0.486479 0.306755 H\n0.719038 0.315089 0.952011 Se\n0.280962 0.684911 0.047989 Se\n0.704939 0.871415 0.413226 Se\n0.295061 0.128585 0.586774 Se\n0.924912 0.573728 0.613169 O\n0.075088 0.426272 0.386831 O\n0.901554 0.892943 0.864753 O\n0.098446 0.107057 0.135247 O\n0.840120 0.238360 0.849039 O\n0.159880 0.761640 0.150961 O\n0.822186 0.920206 0.573319 O\n0.177814 0.079794 0.426681 O\n0.785824 0.737665 0.329647 O\n0.214176 0.262335 0.670353 O\n0.735611 0.521054 0.911683 O\n0.264389 0.478946 0.088317 O\n0.521835 0.638280 0.686300 O\n0.478165 0.361720 0.313700 O\n0.476983 0.177804 0.943036 O\n0.523017 0.822196 0.056964 O\n0.459067 0.773382 0.427182 O\n0.540933 0.226618 0.572818 O\n0.247206 0.935401 0.666055 O\n0.752794 0.064599 0.333945 O\n0.188272 0.679771 0.883617 O\n0.811728 0.320229 0.116383 O\n",
"nsites": 38,
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"elements": [
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"H",
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],
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"density": 4.006728300173872,
"density_atomic": 0.07142133714686327,
"volume": 532.0538863877726,
"volume_molar": 8.431851041400567,
"formula_full": "Na6 Np2 H4 Se4 O22",
"formula_reduced": "Na3NpH2Se2O11",
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"energy": -243.47202196,
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"updated_at": "2021-11-28T01:34:41.390000Z",
"spacegroup": 2
},
{
"id": "mp-557835",
"created_at": "2022-09-04T14:39:07.650376Z",
"structure_string": "Tl2 F2\n1.0\n3.842626 0.000000 0.000000\n0.000000 3.842626 0.000000\n0.000000 0.000000 6.317102\nTl F\n2 2\ndirect\n0.000000 0.500000 0.753352 Tl\n0.500000 0.000000 0.246648 Tl\n0.500000 0.000000 0.853267 F\n0.000000 0.500000 0.146733 F\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:28.392000Z",
"spacegroup": 129
},
{
"id": "mp-768193",
"created_at": "2022-09-04T14:39:07.653803Z",
"structure_string": "Li4 Sm2 P2 C2 O14\n1.0\n6.878087 0.000000 0.000000\n0.000000 4.972182 0.000000\n0.000000 0.479884 9.246913\nLi Sm P C O\n4 2 2 2 14\ndirect\n0.520170 0.798122 0.804315 Li\n0.979830 0.798122 0.804315 Li\n0.479830 0.201878 0.195685 Li\n0.020170 0.201878 0.195685 Li\n0.250000 0.256856 0.627084 Sm\n0.750000 0.743144 0.372916 Sm\n0.750000 0.265632 0.599454 P\n0.250000 0.734368 0.400546 P\n0.250000 0.257646 0.931551 C\n0.750000 0.742354 0.068449 C\n0.750000 0.728618 0.931539 O\n0.250000 0.027916 0.867933 O\n0.250000 0.476477 0.844159 O\n0.932912 0.127128 0.664974 O\n0.567088 0.127128 0.664974 O\n0.250000 0.760341 0.569585 O\n0.750000 0.573527 0.620316 O\n0.250000 0.426473 0.379684 O\n0.750000 0.239659 0.430415 O\n0.432912 0.872872 0.335026 O\n0.067088 0.872872 0.335026 O\n0.750000 0.523523 0.155841 O\n0.750000 0.972084 0.132067 O\n0.250000 0.271382 0.068461 O\n",
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],
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"energy": -181.85608846,
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},
{
"id": "mp-1244946",
"created_at": "2022-09-04T14:39:14.205741Z",
"structure_string": "Ta50 N50\n1.0\n10.589784 0.002048 -0.198391\n0.002477 10.626465 -0.014221\n-0.191673 -0.005888 11.422804\nTa N\n50 50\ndirect\n0.832101 0.595915 0.121501 Ta\n0.229843 0.868081 0.065378 Ta\n0.559221 0.549166 0.144851 Ta\n0.066955 0.813114 0.262099 Ta\n0.103255 0.767038 0.775841 Ta\n0.114883 0.493815 0.221271 Ta\n0.336165 0.036344 0.345911 Ta\n0.197614 0.187017 0.147672 Ta\n0.714743 0.097644 0.923343 Ta\n0.933765 0.074887 0.409630 Ta\n0.038585 0.004529 0.931915 Ta\n0.139920 0.885991 0.500199 Ta\n0.870217 0.861617 0.580526 Ta\n0.472290 0.207198 0.790893 Ta\n0.777042 0.312620 0.760436 Ta\n0.384415 0.306105 0.318920 Ta\n0.639654 0.462027 0.372835 Ta\n0.745634 0.868130 0.129281 Ta\n0.493124 0.180940 0.533481 Ta\n0.012043 0.305282 0.995467 Ta\n0.640899 0.946838 0.371752 Ta\n0.261674 0.472307 0.004523 Ta\n0.419894 0.875832 0.551559 Ta\n0.574881 0.734517 0.972120 Ta\n0.257863 0.104246 0.614360 Ta\n0.747775 0.336750 0.032548 Ta\n0.949941 0.301768 0.260013 Ta\n0.308106 0.688914 0.373212 Ta\n0.157959 0.338806 0.490244 Ta\n0.494043 0.026661 0.049467 Ta\n0.863383 0.365623 0.526248 Ta\n0.770285 0.584165 0.843864 Ta\n0.633458 0.943115 0.727451 Ta\n0.444276 0.795801 0.194630 Ta\n0.681655 0.199261 0.279076 Ta\n0.437063 0.482032 0.539117 Ta\n0.458242 0.294648 0.083620 Ta\n0.820807 0.717632 0.341885 Ta\n0.840432 0.838667 0.864216 Ta\n0.708044 0.621833 0.575620 Ta\n0.216022 0.204638 0.867762 Ta\n0.008686 0.489504 0.762577 Ta\n0.919546 0.077528 0.146581 Ta\n0.514881 0.453856 0.907702 Ta\n0.285530 0.407637 0.734068 Ta\n0.399210 0.652588 0.736651 Ta\n0.742268 0.113292 0.574828 Ta\n0.149682 0.605960 0.553444 Ta\n0.985121 0.121791 0.693583 Ta\n0.358579 0.928395 0.816616 Ta\n0.193629 0.593689 0.733396 N\n0.803801 0.487146 0.678775 N\n0.245617 0.767419 0.218640 N\n0.066458 0.122004 0.260058 N\n0.422840 0.844144 0.003648 N\n0.012252 0.181373 0.862151 N\n0.133803 0.595675 0.075637 N\n0.213540 0.507899 0.390627 N\n0.355155 0.150937 0.981645 N\n0.000206 0.259874 0.435922 N\n0.572425 0.612631 0.835820 N\n0.533924 0.030772 0.862778 N\n0.877258 0.413667 0.887632 N\n0.321552 0.001926 0.169768 N\n0.075373 0.050281 0.548107 N\n0.043213 0.756036 0.600813 N\n0.626629 0.290807 0.873645 N\n0.544809 0.596778 0.629291 N\n0.021687 0.467707 0.575517 N\n0.712876 0.584611 0.256379 N\n0.548583 0.367536 0.234398 N\n0.981117 0.638541 0.266034 N\n0.052858 0.918285 0.110139 N\n0.922117 0.426543 0.122019 N\n0.583348 0.994588 0.546669 N\n0.341427 0.671862 0.553083 N\n0.146415 0.399261 0.874423 N\n0.486671 0.823431 0.721296 N\n0.959079 0.864652 0.406538 N\n0.976871 0.935941 0.757900 N\n0.504066 0.129593 0.344451 N\n0.580683 0.932857 0.190601 N\n0.957928 0.660865 0.825481 N\n0.190920 0.897149 0.890085 N\n0.291314 0.198528 0.449762 N\n0.844898 0.979780 0.997440 N\n0.755445 0.774000 0.704858 N\n0.260150 0.909617 0.655005 N\n0.288364 0.371175 0.163680 N\n0.431995 0.319248 0.644292 N\n0.719585 0.789528 0.474155 N\n0.790013 0.020987 0.268170 N\n0.201877 0.665441 0.008426 N\n0.625437 0.178615 0.086391 N\n0.152429 0.261295 0.664824 N\n0.785320 0.348511 0.357869 N\n0.780220 0.116603 0.752417 N\n0.442754 0.614097 0.260001 N\n0.782527 0.720497 0.995361 N\n0.449611 0.854522 0.372742 N\n",
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"formula_full": "Ta50 N50",
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{
"id": "mp-1021508",
"created_at": "2022-09-04T14:39:07.673339Z",
"structure_string": "Ce1 As12 Ru4\n1.0\n-4.294093 4.294093 4.294093\n4.294093 -4.294093 4.294093\n4.294093 4.294093 -4.294093\nCe As Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.850014 0.653133 0.503147 As\n0.149986 0.346867 0.496853 As\n0.149986 0.653133 0.803119 As\n0.850014 0.346867 0.196881 As\n0.653133 0.503147 0.850014 As\n0.346867 0.496853 0.149986 As\n0.653133 0.803119 0.149986 As\n0.346867 0.196881 0.850014 As\n0.503147 0.850014 0.653133 As\n0.496853 0.149986 0.346867 As\n0.803119 0.149986 0.653133 As\n0.196881 0.850014 0.346867 As\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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{
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{
"id": "mp-1076509",
"created_at": "2022-09-04T14:39:16.256393Z",
"structure_string": "K16 Na16 V4 Mo28 O80\n1.0\n0.010072 0.000106 11.470464\n11.783200 -0.002386 0.010070\n-5.900336 15.286865 -5.740224\nK Na V Mo O\n16 16 4 28 80\ndirect\n0.303840 0.066018 0.107879 K\n0.303132 0.562307 0.107080 K\n0.803397 0.063682 0.108891 K\n0.803058 0.562595 0.107776 K\n0.200922 0.935665 0.395754 K\n0.190491 0.923128 0.878654 K\n0.698580 0.437407 0.397212 K\n0.688139 0.427786 0.879069 K\n0.698530 0.933615 0.395349 K\n0.056907 0.294737 0.108932 K\n0.051606 0.791291 0.106144 K\n0.553649 0.292319 0.106208 K\n0.552806 0.793332 0.104243 K\n0.450093 0.710663 0.397966 K\n0.437382 0.702186 0.876477 K\n0.941917 0.702095 0.878983 K\n0.297880 0.071372 0.607407 Na\n0.308077 0.568409 0.608163 Na\n0.803589 0.068925 0.606022 Na\n0.810231 0.569013 0.605169 Na\n0.201310 0.438770 0.406447 Na\n0.199443 0.431443 0.889197 Na\n0.697829 0.930994 0.893852 Na\n0.058499 0.289004 0.608224 Na\n0.057886 0.784554 0.606804 Na\n0.554376 0.289681 0.605011 Na\n0.551635 0.784158 0.605057 Na\n0.450384 0.217058 0.406388 Na\n0.442120 0.210620 0.891387 Na\n0.950110 0.218257 0.405457 Na\n0.946340 0.212692 0.893354 Na\n0.950781 0.716987 0.405066 Na\n0.105533 0.579628 0.743336 V\n0.599126 0.584782 0.743146 V\n0.349880 0.406851 0.744380 V\n0.347130 0.914770 0.744060 V\n0.003416 0.998106 0.994061 Mo\n0.012611 0.002802 0.505360 Mo\n0.002642 0.494489 0.992968 Mo\n0.014452 0.501796 0.505619 Mo\n0.500359 0.996856 0.990847 Mo\n0.513406 0.006602 0.508662 Mo\n0.500915 0.495727 0.991718 Mo\n0.513481 0.502665 0.509477 Mo\n0.253106 0.247768 0.992927 Mo\n0.261666 0.254242 0.506325 Mo\n0.251222 0.745055 0.992975 Mo\n0.262391 0.753484 0.508473 Mo\n0.752755 0.244323 0.991073 Mo\n0.765171 0.251574 0.506216 Mo\n0.751032 0.746193 0.991678 Mo\n0.765768 0.753649 0.508688 Mo\n0.098497 0.106557 0.258069 Mo\n0.094635 0.090600 0.746346 Mo\n0.097077 0.593843 0.257675 Mo\n0.598041 0.099890 0.254689 Mo\n0.588693 0.083511 0.744966 Mo\n0.599240 0.592242 0.251028 Mo\n0.346484 0.403869 0.258632 Mo\n0.348505 0.914299 0.252172 Mo\n0.854902 0.406614 0.254650 Mo\n0.852521 0.408007 0.743269 Mo\n0.851197 0.910355 0.253986 Mo\n0.837716 0.912176 0.745845 Mo\n0.126171 0.124581 0.489040 O\n0.120377 0.119329 0.981371 O\n0.128107 0.619052 0.489291 O\n0.121911 0.612710 0.981559 O\n0.628683 0.125714 0.493020 O\n0.619033 0.111850 0.974749 O\n0.632519 0.625701 0.499690 O\n0.620996 0.617976 0.983556 O\n0.131615 0.375640 0.002096 O\n0.146528 0.387160 0.521073 O\n0.132222 0.876055 0.005618 O\n0.142960 0.883126 0.520567 O\n0.628846 0.371658 0.000291 O\n0.647572 0.386799 0.526343 O\n0.630095 0.876590 0.999044 O\n0.648462 0.889705 0.527923 O\n0.381526 0.124870 0.493782 O\n0.372366 0.117738 0.980710 O\n0.378355 0.618810 0.496695 O\n0.368239 0.612731 0.980510 O\n0.881225 0.119515 0.489843 O\n0.871112 0.114377 0.979106 O\n0.883050 0.622285 0.492784 O\n0.870736 0.614861 0.982213 O\n0.381526 0.376866 0.001472 O\n0.396112 0.386088 0.523080 O\n0.379988 0.876961 0.002683 O\n0.398264 0.892842 0.529306 O\n0.883803 0.375903 0.004505 O\n0.897162 0.384833 0.521844 O\n0.877924 0.877923 0.000857 O\n0.897283 0.886943 0.524597 O\n0.073868 0.089375 0.138050 O\n0.090604 0.111398 0.640458 O\n0.076862 0.586443 0.141418 O\n0.092642 0.603335 0.644975 O\n0.573580 0.087223 0.135564 O\n0.590024 0.116299 0.645316 O\n0.575274 0.588985 0.135006 O\n0.581809 0.611430 0.646026 O\n0.448667 0.392626 0.367537 O\n0.430244 0.401803 0.850838 O\n0.444825 0.908269 0.365324 O\n0.427829 0.909415 0.849805 O\n0.953922 0.391933 0.364417 O\n0.939720 0.393211 0.853966 O\n0.944183 0.891879 0.363595 O\n0.941543 0.905296 0.855658 O\n0.325365 0.302174 0.138851 O\n0.327339 0.285900 0.644064 O\n0.329557 0.799022 0.138602 O\n0.335733 0.790816 0.646172 O\n0.831760 0.297947 0.138016 O\n0.844074 0.274096 0.641250 O\n0.830307 0.801331 0.137662 O\n0.844347 0.783073 0.645835 O\n0.206374 0.224631 0.365785 O\n0.194472 0.212513 0.854547 O\n0.203312 0.709344 0.368162 O\n0.178482 0.689044 0.851297 O\n0.709522 0.209354 0.364847 O\n0.697804 0.199597 0.853205 O\n0.701057 0.703916 0.365694 O\n0.676859 0.696886 0.850190 O\n0.441585 0.071912 0.268092 O\n0.417963 0.060714 0.745808 O\n0.440591 0.545773 0.253776 O\n0.437787 0.534633 0.735733 O\n0.942920 0.068955 0.270264 O\n0.925519 0.061581 0.747559 O\n0.937637 0.567055 0.267933 O\n0.940113 0.543198 0.732184 O\n0.188887 0.449256 0.269417 O\n0.188481 0.442507 0.744445 O\n0.186056 0.956460 0.251593 O\n0.182003 0.941057 0.733916 O\n0.692077 0.448297 0.253217 O\n0.681174 0.445594 0.733706 O\n0.687685 0.951953 0.251342 O\n0.666283 0.931210 0.746730 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 4.150103233700019,
"density_atomic": 0.06969996529184584,
"volume": 2065.9981593541265,
"volume_molar": 8.640091476063514,
"formula_full": "K16 Na16 V4 Mo28 O80",
"formula_reduced": "K4Na4VMo7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1050.69378359,
"energy_per_atom": -7.2964846082638894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -899.27778359,
"band_gap": 0.6044999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.9644312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.698000Z",
"spacegroup": 1
}
]
}