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{
"id": "mp-1196530",
"created_at": "2022-09-04T14:46:33.738466Z",
"structure_string": "Lu10 Ge20 Ir8\n1.0\n12.978069 0.000000 0.000000\n0.000000 12.978069 0.000000\n0.000000 0.000000 4.294708\nLu Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Lu\n0.673928 0.173928 0.500000 Lu\n0.326072 0.826072 0.500000 Lu\n0.173928 0.326072 0.500000 Lu\n0.826072 0.673928 0.500000 Lu\n0.884125 0.384125 0.500000 Lu\n0.115875 0.615875 0.500000 Lu\n0.384125 0.115875 0.500000 Lu\n0.615875 0.884125 0.500000 Lu\n0.566206 0.066206 0.000000 Ge\n0.433794 0.933794 0.000000 Ge\n0.066206 0.433794 0.000000 Ge\n0.933794 0.566206 0.000000 Ge\n0.663401 0.700139 0.000000 Ge\n0.336599 0.299861 0.000000 Ge\n0.163401 0.799861 0.000000 Ge\n0.836599 0.200139 0.000000 Ge\n0.299861 0.663401 0.000000 Ge\n0.700139 0.336599 0.000000 Ge\n0.200139 0.163401 0.000000 Ge\n0.799861 0.836599 0.000000 Ge\n0.654370 0.509101 0.500000 Ge\n0.345630 0.490899 0.500000 Ge\n0.154370 0.990899 0.500000 Ge\n0.845630 0.009101 0.500000 Ge\n0.490899 0.654370 0.500000 Ge\n0.509101 0.345630 0.500000 Ge\n0.009101 0.154370 0.500000 Ge\n0.990899 0.845630 0.500000 Ge\n0.746969 0.520868 0.000000 Ir\n0.253031 0.479132 0.000000 Ir\n0.246968 0.979132 0.000000 Ir\n0.753031 0.020868 0.000000 Ir\n0.479132 0.746969 0.000000 Ir\n0.520868 0.253031 0.000000 Ir\n0.020868 0.246968 0.000000 Ir\n0.979132 0.753031 0.000000 Ir\n",
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{
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"created_at": "2022-09-04T14:46:33.771886Z",
"structure_string": "Cu1 C1 O3\n1.0\n2.410504 3.966388 0.000000\n-2.410504 3.966388 0.000000\n0.000000 0.483072 3.053562\nCu C O\n1 1 3\ndirect\n0.436546 0.436546 0.537894 Cu\n0.021464 0.021464 0.889412 C\n0.171647 0.706910 0.022385 O\n0.706910 0.171647 0.022385 O\n0.153434 0.153434 0.612922 O\n",
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"formula_full": "Cu1 C1 O3",
"formula_reduced": "CuCO3",
"formula_anonymous": "ABC3",
"energy": -34.66377888,
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},
{
"id": "mp-1212049",
"created_at": "2022-09-04T14:46:33.805319Z",
"structure_string": "K8 Mg8 Mo12 O48\n1.0\n9.198479 0.000000 0.000000\n0.000000 7.101930 0.000000\n0.000000 6.642840 19.544511\nK Mg Mo O\n8 8 12 48\ndirect\n0.030817 0.800586 0.906259 K\n0.969183 0.199414 0.093741 K\n0.530817 0.199414 0.593741 K\n0.469183 0.800586 0.406259 K\n0.116531 0.404242 0.787204 K\n0.883469 0.595758 0.212796 K\n0.616531 0.595758 0.712796 K\n0.383469 0.404242 0.287204 K\n0.409847 0.937225 0.937516 Mg\n0.590153 0.062775 0.062484 Mg\n0.909847 0.062775 0.562484 Mg\n0.090153 0.937225 0.437516 Mg\n0.144231 0.271550 0.634983 Mg\n0.855769 0.728450 0.365017 Mg\n0.644231 0.728450 0.865017 Mg\n0.355769 0.271550 0.134983 Mg\n0.226974 0.801866 0.599355 Mo\n0.773026 0.198134 0.400645 Mo\n0.726974 0.198134 0.900645 Mo\n0.273026 0.801866 0.099355 Mo\n0.326933 0.949039 0.773524 Mo\n0.673067 0.050961 0.226476 Mo\n0.826933 0.050961 0.726476 Mo\n0.173067 0.949039 0.273524 Mo\n0.339616 0.416701 0.963751 Mo\n0.660384 0.583299 0.036249 Mo\n0.839616 0.583299 0.536249 Mo\n0.160384 0.416701 0.463751 Mo\n0.786204 0.984184 0.649937 O\n0.213796 0.015816 0.350063 O\n0.286204 0.015816 0.850063 O\n0.713796 0.984184 0.149937 O\n0.500100 0.823278 0.784472 O\n0.499900 0.176722 0.215528 O\n0.000100 0.176722 0.715528 O\n0.999900 0.823278 0.284472 O\n0.821217 0.831233 0.801950 O\n0.178783 0.168767 0.198050 O\n0.321217 0.168767 0.698050 O\n0.678783 0.831233 0.301950 O\n0.190579 0.784791 0.765874 O\n0.809421 0.215209 0.234126 O\n0.690579 0.215209 0.734126 O\n0.309421 0.784791 0.265874 O\n0.160611 0.554839 0.643334 O\n0.839389 0.445161 0.356666 O\n0.660611 0.445161 0.856666 O\n0.339389 0.554839 0.143334 O\n0.258735 0.367973 0.542685 O\n0.741265 0.632027 0.457315 O\n0.758735 0.632027 0.957315 O\n0.241265 0.367973 0.042685 O\n0.201623 0.464998 0.902460 O\n0.798377 0.535002 0.097540 O\n0.701623 0.535002 0.597540 O\n0.298377 0.464998 0.402460 O\n0.400189 0.825575 0.632135 O\n0.599811 0.174425 0.367865 O\n0.900189 0.174425 0.867865 O\n0.099811 0.825575 0.132135 O\n0.936771 0.803894 0.539311 O\n0.063229 0.196106 0.460689 O\n0.436771 0.196106 0.960689 O\n0.563229 0.803894 0.039311 O\n0.110731 0.999005 0.611117 O\n0.889269 0.000995 0.388883 O\n0.610731 0.000995 0.888883 O\n0.389269 0.999005 0.111117 O\n0.252105 0.842057 0.508842 O\n0.747895 0.157943 0.491158 O\n0.752105 0.157943 0.991158 O\n0.247895 0.842057 0.008842 O\n0.454844 0.644212 0.938390 O\n0.545156 0.355788 0.061610 O\n0.954844 0.355788 0.561610 O\n0.045156 0.644212 0.438390 O\n",
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"elements": [
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"volume": 1276.7833703550777,
"volume_molar": 10.117064705665118,
"formula_full": "K8 Mg8 Mo12 O48",
"formula_reduced": "K2Mg2(MoO4)3",
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"energy": -568.9349418,
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{
"id": "mp-753511",
"created_at": "2022-09-04T14:46:33.810003Z",
"structure_string": "Li4 Ti4 Si4 O16\n1.0\n4.801636 0.000000 0.000000\n0.000000 5.932724 0.000000\n0.000000 0.000000 10.347628\nLi Ti Si O\n4 4 4 16\ndirect\n0.000292 0.254605 0.246353 Li\n0.500292 0.245395 0.753647 Li\n0.999708 0.754605 0.253647 Li\n0.499708 0.745395 0.746353 Li\n0.998396 0.998640 0.976756 Ti\n0.498396 0.501360 0.023244 Ti\n0.001604 0.498640 0.523244 Ti\n0.501604 0.001360 0.476756 Ti\n0.551757 0.000515 0.156668 Si\n0.051757 0.499485 0.843332 Si\n0.448243 0.500515 0.343332 Si\n0.948243 0.999485 0.656668 Si\n0.690550 0.999672 0.301707 O\n0.215793 0.001120 0.153410 O\n0.798774 0.212915 0.576075 O\n0.701959 0.213628 0.076431 O\n0.201959 0.286372 0.923569 O\n0.309450 0.499672 0.198293 O\n0.715793 0.498880 0.846590 O\n0.298774 0.287085 0.423925 O\n0.201226 0.712915 0.923925 O\n0.784207 0.501120 0.346590 O\n0.190550 0.500328 0.698293 O\n0.298041 0.713628 0.423569 O\n0.798041 0.786372 0.576431 O\n0.701226 0.787085 0.076075 O\n0.284207 0.998880 0.653410 O\n0.809450 0.000328 0.801707 O\n",
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"formula_full": "Li4 Ti4 Si4 O16",
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{
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"created_at": "2022-09-04T14:46:33.812991Z",
"structure_string": "Ba4 V8 Co8 O32\n1.0\n-6.330592 6.330592 4.255434\n6.330592 -6.330592 4.255434\n6.330592 6.330592 -4.255434\nBa V Co O\n4 8 8 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.375000 0.204338 0.329338 V\n0.954338 0.625000 0.829338 V\n0.875000 0.545662 0.170662 V\n0.375000 0.704338 0.829338 V\n0.795662 0.125000 0.170662 V\n0.295662 0.125000 0.670662 V\n0.875000 0.045662 0.670662 V\n0.454338 0.625000 0.329338 V\n0.418488 0.081512 0.000000 Co\n0.581512 0.581512 0.663024 Co\n0.668488 0.168488 0.836976 Co\n0.918488 0.918488 0.336976 Co\n0.831512 0.668488 0.500000 Co\n0.081512 0.418488 0.000000 Co\n0.331512 0.831512 0.163024 Co\n0.168488 0.331512 0.500000 Co\n0.781942 0.940851 0.165077 O\n0.775774 0.616866 0.834923 O\n0.190851 0.525774 0.658909 O\n0.866866 0.531942 0.341091 O\n0.968058 0.633134 0.658909 O\n0.883134 0.724226 0.165077 O\n0.559149 0.718058 0.834923 O\n0.974226 0.309149 0.341091 O\n0.468058 0.809149 0.334923 O\n0.474226 0.133134 0.665077 O\n0.059149 0.224226 0.841091 O\n0.383134 0.218058 0.158909 O\n0.281942 0.116866 0.841091 O\n0.366866 0.025774 0.334923 O\n0.690851 0.031942 0.665077 O\n0.275774 0.440851 0.158909 O\n0.082632 0.917565 0.519219 O\n0.398345 0.563412 0.480781 O\n0.167565 0.148345 0.334933 O\n0.813412 0.832632 0.665067 O\n0.898345 0.417565 0.834933 O\n0.667565 0.332632 0.019219 O\n0.313412 0.648345 0.980781 O\n0.582632 0.063412 0.165067 O\n0.436588 0.917368 0.834933 O\n0.082435 0.601655 0.165067 O\n0.851655 0.186588 0.019219 O\n0.167368 0.832435 0.980781 O\n0.351655 0.332435 0.665067 O\n0.582435 0.417368 0.480781 O\n0.936588 0.101655 0.519219 O\n0.667368 0.686588 0.334933 O\n",
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{
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"formula_full": "Ce1 Zn2 Au4",
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{
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"created_at": "2022-09-04T14:46:33.859190Z",
"structure_string": "Te2 Mo4 Se6\n1.0\n1.689956 -2.927090 0.000000\n1.689956 2.927090 0.000000\n0.000000 0.000000 38.496525\nTe Mo Se\n2 4 6\ndirect\n0.333333 0.666667 0.420780 Te\n0.333333 0.666667 0.518522 Te\n0.000000 0.000000 0.093922 Mo\n0.000000 0.000000 0.469679 Mo\n0.333333 0.666667 0.281784 Mo\n0.333333 0.666667 0.657554 Mo\n0.000000 0.000000 0.324814 Se\n0.000000 0.000000 0.700527 Se\n0.333333 0.666667 0.050947 Se\n0.333333 0.666667 0.136919 Se\n0.000000 0.000000 0.238781 Se\n0.000000 0.000000 0.614520 Se\n",
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{
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"structure_string": "Cd2 H12 C4 O14\n1.0\n5.913410 0.094000 1.720325\n0.698865 6.447263 1.901869\n0.093594 0.139524 8.631148\nCd H C O\n2 12 4 14\ndirect\n0.728396 0.053050 0.345203 Cd\n0.624687 0.433763 0.925202 Cd\n0.966391 0.654836 0.322896 H\n0.734124 0.657217 0.276921 H\n0.291652 0.917473 0.452369 H\n0.444633 0.741356 0.564597 H\n0.896072 0.757653 0.706021 H\n0.053125 0.580575 0.817646 H\n0.383017 0.755440 0.084345 H\n0.624581 0.822949 0.009480 H\n0.293958 0.469635 0.418568 H\n0.073058 0.526656 0.552805 H\n0.091176 0.989221 0.884450 H\n0.290240 0.971084 0.728962 H\n0.617179 0.346179 0.589421 C\n0.724457 0.135368 0.689762 C\n0.246828 0.166486 0.192868 C\n0.109970 0.323675 0.072386 C\n0.593461 0.355417 0.445609 O\n0.558841 0.496824 0.657035 O\n0.792443 0.989794 0.615950 O\n0.737199 0.120837 0.836615 O\n0.452711 0.196026 0.172247 O\n0.145622 0.020713 0.302117 O\n0.209671 0.470932 0.963971 O\n0.905089 0.290864 0.093568 O\n0.850829 0.746244 0.261839 O\n0.398546 0.894228 0.525798 O\n0.942669 0.603504 0.746933 O\n0.544098 0.700285 0.074342 O\n0.126748 0.500445 0.439939 O\n0.255668 0.993769 0.841906 O\n",
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"formula_full": "Cd2 H12 C4 O14",
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{
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