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{
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{
"id": "mp-768198",
"created_at": "2022-09-04T14:47:01.370739Z",
"structure_string": "Li2 Ce2 P2 C2 O14\n1.0\n7.000202 0.000000 0.000000\n0.000000 5.226608 0.000000\n0.000000 0.548165 9.123653\nLi Ce P C O\n2 2 2 2 14\ndirect\n0.505406 0.759725 0.802751 Li\n0.005406 0.240275 0.197249 Li\n0.238674 0.219934 0.657497 Ce\n0.738674 0.780066 0.342503 Ce\n0.740613 0.277596 0.580215 P\n0.240613 0.722404 0.419785 P\n0.265025 0.273797 0.950681 C\n0.765025 0.726203 0.049319 C\n0.717457 0.694834 0.921562 O\n0.270800 0.046624 0.891835 O\n0.303698 0.465221 0.851513 O\n0.921922 0.211717 0.670485 O\n0.564361 0.144061 0.651752 O\n0.264624 0.806595 0.580686 O\n0.709573 0.573449 0.566811 O\n0.209573 0.426551 0.433189 O\n0.764624 0.193405 0.419314 O\n0.064361 0.855939 0.348248 O\n0.421922 0.788283 0.329515 O\n0.803698 0.534779 0.148487 O\n0.770800 0.953376 0.108165 O\n0.217457 0.305166 0.078438 O\n",
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"spacegroup": 4
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{
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"created_at": "2022-09-04T14:46:26.131465Z",
"structure_string": "Li2 Ti2 P2 C2 O14\n1.0\n6.447695 0.000000 0.000000\n0.000000 5.243688 0.000000\n0.000000 1.129391 8.165135\nLi Ti P C O\n2 2 2 2 14\ndirect\n0.250000 0.754670 0.099213 Li\n0.750000 0.245330 0.900787 Li\n0.750000 0.795985 0.315701 Ti\n0.250000 0.204015 0.684299 Ti\n0.250000 0.750644 0.424019 P\n0.750000 0.249356 0.575981 P\n0.750000 0.686305 0.034654 C\n0.250000 0.313695 0.965346 C\n0.750000 0.929838 0.070720 O\n0.250000 0.375428 0.104957 O\n0.750000 0.520129 0.170191 O\n0.060976 0.800843 0.308431 O\n0.439024 0.800843 0.308431 O\n0.750000 0.080761 0.437765 O\n0.250000 0.464991 0.503648 O\n0.750000 0.535009 0.496352 O\n0.250000 0.919239 0.562235 O\n0.939024 0.199157 0.691569 O\n0.560976 0.199157 0.691569 O\n0.250000 0.479871 0.829809 O\n0.750000 0.624572 0.895043 O\n0.250000 0.070162 0.929280 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li2 Ti2 P2 C2 O14",
"formula_reduced": "LiTiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -176.66886610999995,
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"spacegroup": 11
},
{
"id": "mp-1202896",
"created_at": "2022-09-04T14:48:09.118549Z",
"structure_string": "Fe4 Mo4 H4 Se4 O28\n1.0\n2.785082 10.081185 0.000000\n-2.785082 10.081185 0.000000\n0.000000 9.192193 10.253300\nFe Mo H Se O\n4 4 4 4 28\ndirect\n0.615797 0.917178 0.377671 Fe\n0.082822 0.384203 0.122329 Fe\n0.384203 0.082822 0.622329 Fe\n0.917178 0.615797 0.877671 Fe\n0.041551 0.750112 0.409464 Mo\n0.249888 0.958449 0.090536 Mo\n0.958449 0.249888 0.590536 Mo\n0.750112 0.041551 0.909464 Mo\n0.764926 0.296327 0.268273 H\n0.703673 0.235074 0.231727 H\n0.235074 0.703673 0.731727 H\n0.296327 0.764926 0.768273 H\n0.228106 0.523025 0.176151 Se\n0.476975 0.771894 0.323849 Se\n0.771894 0.476975 0.823849 Se\n0.523025 0.228106 0.676151 Se\n0.838249 0.161751 0.250000 O\n0.161752 0.838249 0.750000 O\n0.004107 0.865677 0.485202 O\n0.134323 0.995893 0.014798 O\n0.995893 0.134323 0.514798 O\n0.865677 0.004107 0.985202 O\n0.301532 0.698468 0.250000 O\n0.698468 0.301532 0.750000 O\n0.233269 0.426503 0.496993 O\n0.573497 0.766731 0.003007 O\n0.766731 0.573497 0.503007 O\n0.426503 0.233269 0.996993 O\n0.702927 0.920961 0.474872 O\n0.079039 0.297073 0.025128 O\n0.297073 0.079039 0.525128 O\n0.920961 0.702927 0.974872 O\n0.984401 0.728280 0.284161 O\n0.271720 0.015599 0.215839 O\n0.015599 0.271720 0.715839 O\n0.728280 0.984401 0.784161 O\n0.477724 0.254442 0.253862 O\n0.745558 0.522276 0.246138 O\n0.522276 0.745558 0.746138 O\n0.254442 0.477724 0.753862 O\n0.103100 0.448203 0.214923 O\n0.551797 0.896900 0.285077 O\n0.896900 0.551797 0.785077 O\n0.448203 0.103100 0.714923 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.9655823463144704,
"density_atomic": 0.076420424413607,
"volume": 575.7623088019072,
"volume_molar": 7.880276517971983,
"formula_full": "Fe4 Mo4 H4 Se4 O28",
"formula_reduced": "FeMoHSeO7",
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"energy": -313.72292095,
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"updated_at": "2021-11-28T01:38:27.164000Z",
"spacegroup": 15
},
{
"id": "mp-772844",
"created_at": "2022-09-04T14:42:10.020314Z",
"structure_string": "K2 Ti2 P2 C2 O14\n1.0\n6.413776 0.000000 0.000000\n0.000000 5.634538 0.000000\n0.000000 0.220134 9.853787\nK Ti P C O\n2 2 2 2 14\ndirect\n0.568502 0.750081 0.770842 K\n0.068502 0.249919 0.229158 K\n0.223694 0.227860 0.653471 Ti\n0.723694 0.772140 0.346529 Ti\n0.729999 0.263516 0.549089 P\n0.229999 0.736484 0.450911 P\n0.264066 0.281660 0.897270 C\n0.764066 0.718340 0.102730 C\n0.795971 0.694199 0.981301 O\n0.250593 0.073233 0.833660 O\n0.241148 0.457294 0.804416 O\n0.924031 0.227041 0.641199 O\n0.539186 0.227432 0.641686 O\n0.234121 0.919654 0.564913 O\n0.730837 0.517942 0.486297 O\n0.230837 0.482058 0.513703 O\n0.734121 0.080346 0.435087 O\n0.039186 0.772568 0.358314 O\n0.424031 0.772959 0.358801 O\n0.741148 0.542706 0.195584 O\n0.750593 0.926767 0.166340 O\n0.295971 0.305801 0.018699 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.06177992975247344,
"volume": 356.10270338837995,
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"formula_full": "K2 Ti2 P2 C2 O14",
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"spacegroup": 4
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{
"id": "mp-772044",
"created_at": "2022-09-04T14:47:10.498326Z",
"structure_string": "Na2 V2 Si2 C2 O14\n1.0\n6.426129 0.000000 0.000000\n0.000000 5.407741 0.000000\n0.000000 0.515931 9.047669\nNa V Si C O\n2 2 2 2 14\ndirect\n0.514186 0.764817 0.776121 Na\n0.014186 0.235183 0.223879 Na\n0.234085 0.201803 0.656224 V\n0.734085 0.798197 0.343776 V\n0.740158 0.275235 0.561955 Si\n0.240158 0.724765 0.438045 Si\n0.256540 0.277641 0.919886 C\n0.756540 0.722359 0.080114 C\n0.755489 0.689820 0.946863 O\n0.250418 0.056876 0.859828 O\n0.259529 0.453340 0.811161 O\n0.953103 0.213644 0.658636 O\n0.540125 0.205149 0.662333 O\n0.254367 0.894821 0.583502 O\n0.744149 0.568999 0.501902 O\n0.244149 0.431001 0.498098 O\n0.754367 0.105179 0.416498 O\n0.040125 0.794851 0.337667 O\n0.453103 0.786356 0.341364 O\n0.759529 0.546660 0.188839 O\n0.750418 0.943124 0.140172 O\n0.255489 0.310180 0.053137 O\n",
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"elements": [
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],
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"formula_full": "Na2 V2 Si2 C2 O14",
"formula_reduced": "NaVSiCO7",
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{
"id": "mp-774241",
"created_at": "2022-09-04T14:46:17.136140Z",
"structure_string": "Na2 V2 As2 C2 O14\n1.0\n9.454189 0.000463 0.067249\n0.000318 6.506360 0.000032\n0.273434 0.000040 5.507097\nNa V As C O\n2 2 2 2 14\ndirect\n0.203258 0.492698 0.224484 Na\n0.796751 0.992692 0.775503 Na\n0.333830 0.767706 0.789435 V\n0.666147 0.267576 0.210556 V\n0.444302 0.261057 0.719555 As\n0.555708 0.760901 0.280412 As\n0.085117 0.741601 0.715427 C\n0.914851 0.241661 0.284577 C\n0.041359 0.248968 0.323181 O\n0.139646 0.743853 0.935073 O\n0.191804 0.734287 0.543884 O\n0.336591 0.049408 0.790516 O\n0.333688 0.458578 0.804904 O\n0.405371 0.745363 0.125411 O\n0.481972 0.254457 0.411161 O\n0.518059 0.754559 0.588884 O\n0.594663 0.245479 0.874559 O\n0.666286 0.958527 0.195026 O\n0.663430 0.549308 0.209515 O\n0.808181 0.234266 0.456136 O\n0.860353 0.243836 0.064946 O\n0.958631 0.748918 0.676856 O\n",
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"formula_full": "Na2 V2 As2 C2 O14",
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{
"id": "mp-769469",
"created_at": "2022-09-04T14:46:06.422672Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.177714 0.000000 0.000000\n-1.419264 8.079821 0.000000\n-2.938001 -3.894695 9.015813\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.257417 0.261211 0.767074 Na\n0.507242 0.010238 0.767346 Na\n0.732794 0.754622 0.238973 Na\n0.223993 0.248213 0.236900 Na\n0.812069 0.062585 0.657219 Mn\n0.311937 0.562324 0.657127 Mn\n0.696833 0.434954 0.347261 Mn\n0.191537 0.927831 0.336910 Mn\n0.051754 0.800861 0.569645 P\n0.543989 0.292837 0.563819 P\n0.455378 0.699874 0.432494 P\n0.955179 0.200285 0.432710 P\n0.964923 0.229644 0.922968 C\n0.469820 0.722860 0.923137 C\n0.532358 0.280628 0.083166 C\n0.026840 0.773397 0.070916 C\n0.940744 0.696570 0.937888 O\n0.442582 0.202156 0.947949 O\n0.327696 0.580809 0.860134 O\n0.822116 0.088292 0.860512 O\n0.005557 0.271108 0.818785 O\n0.512583 0.763400 0.819432 O\n0.171760 0.728314 0.669190 O\n0.981448 0.926631 0.675355 O\n0.650840 0.210015 0.663285 O\n0.463189 0.405608 0.669251 O\n0.599042 0.851128 0.573456 O\n0.665242 0.414388 0.519934 O\n0.173612 0.922603 0.523271 O\n0.103405 0.346965 0.573437 O\n0.901084 0.654598 0.430377 O\n0.338642 0.572864 0.477237 O\n0.836099 0.075404 0.477459 O\n0.395229 0.148235 0.422483 O\n0.338704 0.770740 0.329768 O\n0.538890 0.586798 0.330491 O\n0.843021 0.278769 0.333932 O\n0.030906 0.081720 0.326742 O\n0.491755 0.236274 0.185342 O\n0.986806 0.729417 0.175097 O\n0.677424 0.417073 0.143136 O\n0.172922 0.913103 0.135031 O\n0.050947 0.310025 0.056456 O\n0.551593 0.806726 0.056908 O\n",
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"formula_full": "Na4 Mn4 P4 C4 O28",
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{
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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.256446 0.000000 0.000000\n0.000000 5.230759 0.000000\n0.000000 0.632804 18.139870\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.530151 0.757080 0.630643 Na\n0.469849 0.242920 0.369357 Na\n0.969849 0.757080 0.130643 Na\n0.030151 0.242920 0.869357 Na\n0.246871 0.216941 0.578770 Mn\n0.753129 0.783059 0.421230 Mn\n0.253129 0.216941 0.078770 Mn\n0.746871 0.783059 0.921230 Mn\n0.748569 0.281242 0.533271 P\n0.251431 0.718758 0.466729 P\n0.751431 0.281242 0.033271 P\n0.248569 0.718758 0.966729 P\n0.256520 0.270519 0.710984 C\n0.743480 0.729481 0.289016 C\n0.243480 0.270519 0.210984 C\n0.756520 0.729481 0.789016 C\n0.761996 0.699411 0.722232 O\n0.253430 0.047743 0.678797 O\n0.252389 0.459971 0.660142 O\n0.943537 0.215460 0.581824 O\n0.558644 0.216134 0.586457 O\n0.739362 0.571877 0.511958 O\n0.263100 0.872595 0.537274 O\n0.736900 0.127405 0.462726 O\n0.260638 0.428123 0.488042 O\n0.441356 0.783866 0.413543 O\n0.056463 0.784540 0.418176 O\n0.747611 0.540029 0.339858 O\n0.746570 0.952257 0.321203 O\n0.238004 0.300589 0.277768 O\n0.738004 0.699411 0.222232 O\n0.246570 0.047743 0.178797 O\n0.247611 0.459971 0.160142 O\n0.941356 0.216134 0.086457 O\n0.556463 0.215460 0.081824 O\n0.760638 0.571877 0.011958 O\n0.236900 0.872595 0.037274 O\n0.763100 0.127405 0.962726 O\n0.239362 0.428123 0.988042 O\n0.443537 0.784540 0.918176 O\n0.058644 0.783866 0.913543 O\n0.752389 0.540029 0.839858 O\n0.753430 0.952257 0.821203 O\n0.261996 0.300589 0.777768 O\n",
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{
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{
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"structure_string": "Na2 Sn2 As2 C2 O14\n1.0\n6.837000 0.000000 0.000000\n0.000000 5.437867 0.000000\n0.000000 0.479896 9.518588\nNa Sn As C O\n2 2 2 2 14\ndirect\n0.501415 0.775293 0.811726 Na\n0.001415 0.224707 0.188274 Na\n0.240209 0.212230 0.659795 Sn\n0.740209 0.787770 0.340205 Sn\n0.746581 0.276335 0.567440 As\n0.246581 0.723665 0.432560 As\n0.259644 0.279383 0.922172 C\n0.759644 0.720617 0.077828 C\n0.751749 0.684534 0.951572 O\n0.255932 0.056556 0.867139 O\n0.269174 0.461933 0.820258 O\n0.939433 0.201429 0.674723 O\n0.549421 0.177626 0.664865 O\n0.257922 0.853716 0.593491 O\n0.730672 0.593308 0.532275 O\n0.230672 0.406692 0.467725 O\n0.757922 0.146284 0.406509 O\n0.049421 0.822374 0.335135 O\n0.439433 0.798571 0.325277 O\n0.769174 0.538067 0.179742 O\n0.755932 0.943444 0.132861 O\n0.251749 0.315466 0.048428 O\n",
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{
"id": "mp-777065",
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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.142494 0.000000 0.000000\n-1.429375 8.032264 0.000000\n-2.917559 -3.854381 9.157723\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.776278 0.734010 0.757277 Na\n0.480722 0.029356 0.756933 Na\n0.724908 0.753463 0.236444 Na\n0.223136 0.255658 0.237318 Na\n0.816583 0.066772 0.655873 Mn\n0.307724 0.558009 0.659396 Mn\n0.695108 0.431625 0.343138 Mn\n0.194549 0.932224 0.342880 Mn\n0.048306 0.795077 0.565326 P\n0.545910 0.297318 0.565583 P\n0.455749 0.699827 0.436043 P\n0.957068 0.201258 0.433254 P\n0.966439 0.224490 0.916911 C\n0.468098 0.725573 0.919847 C\n0.527839 0.281574 0.083352 C\n0.034244 0.775248 0.082537 C\n0.947439 0.697368 0.950925 O\n0.438862 0.205670 0.951858 O\n0.325903 0.585429 0.859921 O\n0.822045 0.080964 0.853505 O\n0.009538 0.268156 0.816143 O\n0.509740 0.767364 0.815023 O\n0.165238 0.722931 0.666849 O\n0.965135 0.907990 0.667402 O\n0.652758 0.210833 0.661094 O\n0.476638 0.419938 0.673188 O\n0.600039 0.846838 0.578012 O\n0.670734 0.420357 0.522391 O\n0.171697 0.919442 0.522192 O\n0.101651 0.348681 0.570426 O\n0.901810 0.649354 0.426295 O\n0.335395 0.571613 0.477924 O\n0.837070 0.073557 0.476732 O\n0.395546 0.155696 0.426928 O\n0.346408 0.780136 0.337547 O\n0.539812 0.588764 0.334185 O\n0.840517 0.274265 0.331962 O\n0.034308 0.083039 0.328708 O\n0.488133 0.236666 0.185922 O\n0.993349 0.731354 0.185268 O\n0.674891 0.418482 0.143723 O\n0.178885 0.915126 0.143667 O\n0.047667 0.302830 0.049276 O\n0.554040 0.807776 0.050826 O\n",
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{
"id": "mp-1211927",
"created_at": "2022-09-04T14:45:19.736858Z",
"structure_string": "K4 U4 H4 Se4 O28\n1.0\n8.172156 0.000000 0.000000\n0.000000 8.474589 0.000000\n0.000000 4.080434 11.455085\nK U H Se O\n4 4 4 4 28\ndirect\n0.963643 0.943861 0.778173 K\n0.036357 0.056139 0.221827 K\n0.463643 0.056139 0.721827 K\n0.536357 0.943861 0.278173 K\n0.076095 0.454103 0.770631 U\n0.923905 0.545897 0.229369 U\n0.576095 0.545897 0.729369 U\n0.423905 0.454103 0.270631 U\n0.770881 0.706822 0.526501 H\n0.229119 0.293178 0.473499 H\n0.270881 0.293178 0.973499 H\n0.729119 0.706822 0.026501 H\n0.254894 0.824142 0.537973 Se\n0.745106 0.175858 0.462027 Se\n0.754894 0.175858 0.962027 Se\n0.245106 0.824142 0.037973 Se\n0.338079 0.506741 0.794746 O\n0.661921 0.493259 0.205254 O\n0.838079 0.493259 0.705254 O\n0.161921 0.506741 0.294746 O\n0.451554 0.757903 0.572393 O\n0.548446 0.242097 0.427607 O\n0.951554 0.242097 0.927607 O\n0.048446 0.757903 0.072393 O\n0.209250 0.962548 0.602310 O\n0.790750 0.037452 0.397690 O\n0.709250 0.037452 0.897690 O\n0.290750 0.962548 0.102310 O\n0.033812 0.608124 0.842720 O\n0.966188 0.391876 0.157280 O\n0.533812 0.391876 0.657280 O\n0.466188 0.608124 0.342720 O\n0.130489 0.654426 0.593022 O\n0.869511 0.345574 0.406978 O\n0.630489 0.345574 0.906978 O\n0.369511 0.654426 0.093022 O\n0.261460 0.895079 0.895140 O\n0.738540 0.104921 0.104860 O\n0.761460 0.104921 0.604860 O\n0.238540 0.895079 0.395140 O\n0.141973 0.282914 0.719274 O\n0.858027 0.717086 0.280726 O\n0.641973 0.717086 0.780726 O\n0.358027 0.282914 0.219274 O\n",
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]
}