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{
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"structure_string": "Si48 O96\n1.0\n-10.160007 10.160007 6.825548\n10.160007 -10.160007 6.825548\n10.160007 10.160007 -6.825548\nSi O\n48 96\ndirect\n0.922545 0.077455 0.000000 Si\n0.941319 0.854449 0.523814 Si\n0.330636 0.417505 0.476186 Si\n0.719978 0.264001 0.698157 Si\n0.582495 0.669364 0.523814 Si\n0.577038 0.431160 0.302973 Si\n0.565844 0.264001 0.544022 Si\n0.145551 0.058681 0.476186 Si\n0.725936 0.871814 0.302973 Si\n0.077455 0.077455 0.154911 Si\n0.692384 0.077184 0.764669 Si\n0.922816 0.687486 0.615201 Si\n0.735999 0.434156 0.455978 Si\n0.978178 0.280022 0.544022 Si\n0.568840 0.871814 0.145878 Si\n0.719978 0.021822 0.455978 Si\n0.072285 0.687486 0.764669 Si\n0.582495 0.058681 0.913130 Si\n0.683212 0.683212 0.366425 Si\n0.577038 0.274064 0.145878 Si\n0.922545 0.922545 0.845089 Si\n0.683212 0.316788 0.000000 Si\n0.077455 0.922545 0.000000 Si\n0.739885 0.673127 0.686313 Si\n0.312514 0.077184 0.384799 Si\n0.316788 0.683212 0.000000 Si\n0.922816 0.307616 0.235331 Si\n0.326873 0.013186 0.066758 Si\n0.735999 0.280022 0.301843 Si\n0.128186 0.274064 0.697027 Si\n0.978178 0.434156 0.698157 Si\n0.725936 0.422962 0.854122 Si\n0.326873 0.260115 0.313687 Si\n0.312514 0.927715 0.235331 Si\n0.072285 0.307616 0.384799 Si\n0.739885 0.053572 0.066758 Si\n0.316788 0.316788 0.633575 Si\n0.986814 0.673127 0.933242 Si\n0.941319 0.417505 0.086870 Si\n0.946428 0.013186 0.686313 Si\n0.692384 0.927715 0.615201 Si\n0.145551 0.669364 0.086870 Si\n0.568840 0.422962 0.697027 Si\n0.986814 0.053572 0.313687 Si\n0.330636 0.854449 0.913130 Si\n0.128186 0.431160 0.854122 Si\n0.946428 0.260115 0.933242 Si\n0.565844 0.021822 0.301843 Si\n0.821809 0.392301 0.057357 O\n0.021265 0.112034 0.090769 O\n0.021751 0.559450 0.704206 O\n0.977354 0.993724 0.779758 O\n0.604024 0.036798 0.818714 O\n0.076592 0.673854 0.001559 O\n0.613017 0.227151 0.614134 O\n0.052455 0.255024 0.598784 O\n0.838268 0.161732 0.500000 O\n0.006276 0.786035 0.983630 O\n0.446200 0.553800 0.500000 O\n0.836869 0.171492 0.162288 O\n0.670405 0.743210 0.299368 O\n0.213965 0.993724 0.016370 O\n0.235548 0.665056 0.057357 O\n0.828508 0.990796 0.665377 O\n0.214690 0.395976 0.432773 O\n0.076592 0.075033 0.402738 O\n0.821809 0.764452 0.429508 O\n0.040155 0.346680 0.306525 O\n0.443842 0.743210 0.072805 O\n0.682455 0.144756 0.704206 O\n0.213965 0.197595 0.220242 O\n0.021751 0.317545 0.462301 O\n0.058757 0.147578 0.704637 O\n0.661732 0.161732 0.323464 O\n0.653320 0.959845 0.693475 O\n0.924967 0.327705 0.001559 O\n0.802405 0.022646 0.016370 O\n0.661732 0.338268 0.500000 O\n0.058757 0.354120 0.911180 O\n0.656240 0.255024 0.202570 O\n0.443842 0.371037 0.700632 O\n0.147352 0.363377 0.783976 O\n0.009204 0.171492 0.334623 O\n0.021265 0.930496 0.909231 O\n0.628963 0.556158 0.299368 O\n0.636623 0.852648 0.216024 O\n0.218084 0.036798 0.432773 O\n0.977354 0.197595 0.983630 O\n0.235548 0.178191 0.570492 O\n0.214690 0.781916 0.818714 O\n0.546329 0.343760 0.598784 O\n0.656240 0.453671 0.401216 O\n0.256790 0.556158 0.927195 O\n0.326146 0.327705 0.402738 O\n0.613017 0.998883 0.385866 O\n0.052455 0.453671 0.797430 O\n0.887966 0.978735 0.909231 O\n0.546329 0.947545 0.202570 O\n0.628963 0.329595 0.072805 O\n0.963202 0.781916 0.567227 O\n0.009204 0.674581 0.837712 O\n0.772849 0.386983 0.385866 O\n0.852422 0.557059 0.911180 O\n0.442941 0.354120 0.295363 O\n0.645880 0.941243 0.088820 O\n0.672295 0.075033 0.998441 O\n0.604024 0.785310 0.567227 O\n0.053800 0.946200 0.500000 O\n0.802405 0.786035 0.779758 O\n0.828508 0.163131 0.837712 O\n0.852422 0.941243 0.295363 O\n0.006276 0.022646 0.220242 O\n0.040155 0.733630 0.693475 O\n0.326146 0.923408 0.998441 O\n0.645880 0.557059 0.704637 O\n0.325419 0.990796 0.162288 O\n0.682455 0.978249 0.537699 O\n0.440550 0.978249 0.295794 O\n0.325419 0.163131 0.334623 O\n0.334944 0.392301 0.570492 O\n0.924967 0.923408 0.597262 O\n0.218084 0.785310 0.181286 O\n0.053800 0.553800 0.107600 O\n0.744976 0.947545 0.401216 O\n0.579401 0.363377 0.216024 O\n0.256790 0.329595 0.700632 O\n0.744976 0.343760 0.797430 O\n0.838268 0.338268 0.676536 O\n0.963202 0.395976 0.181286 O\n0.266370 0.959845 0.306525 O\n0.672295 0.673854 0.597262 O\n0.670405 0.371037 0.927195 O\n0.607699 0.178191 0.942643 O\n0.607699 0.665056 0.429508 O\n0.855244 0.317545 0.295794 O\n0.440550 0.144756 0.462301 O\n0.855244 0.559450 0.537699 O\n0.636623 0.420599 0.783976 O\n0.442941 0.147578 0.088820 O\n0.001117 0.386983 0.614134 O\n0.334944 0.764452 0.942643 O\n0.446200 0.946200 0.892400 O\n0.836869 0.674581 0.665377 O\n0.069504 0.978735 0.090769 O\n",
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"density_atomic": 0.051094830325697935,
"volume": 2818.289033980328,
"volume_molar": 11.786203656245805,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1204.28096469,
"energy_per_atom": -8.363062254791666,
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"band_gap": 5.72,
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"total_magnetization": 0.0006252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.874000Z",
"spacegroup": 119
},
{
"id": "mp-1212766",
"created_at": "2022-09-04T14:41:58.641016Z",
"structure_string": "K1 Tl3 O6\n1.0\n4.833982 -7.750833 0.000000\n4.833982 7.750833 0.000000\n0.000000 0.000000 37.673880\nK Tl O\n1 3 6\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Tl\n0.500000 0.000000 0.000000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.000000 0.238360 O\n0.000000 0.000000 0.761640 O\n0.303009 0.027076 0.000000 O\n0.696991 0.972924 0.000000 O\n0.027076 0.303009 0.000000 O\n0.972924 0.696991 0.000000 O\n",
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"density_atomic": 0.0035422258302812725,
"volume": 2823.083699100558,
"volume_molar": 170.01007413245048,
"formula_full": "K1 Tl3 O6",
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"formula_anonymous": "AB3C6",
"energy": -35.88096894,
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"updated_at": "2021-11-28T01:35:34.566000Z",
"spacegroup": 65
},
{
"id": "mp-1197352",
"created_at": "2022-09-04T14:42:05.979215Z",
"structure_string": "In4 Si16 H164 C60 O4\n1.0\n0.000000 -9.596400 0.000000\n-17.001747 0.000000 2.632518\n0.004918 0.000000 -17.314828\nIn Si H C O\n4 16 164 60 4\ndirect\n0.469914 0.904653 0.530430 In\n0.030086 0.404653 0.030430 In\n0.530086 0.095347 0.469570 In\n0.969914 0.595347 0.969570 In\n0.285701 0.765394 0.388917 Si\n0.214299 0.265394 0.888917 Si\n0.714299 0.234606 0.611083 Si\n0.785701 0.734606 0.111083 Si\n0.564192 0.712044 0.466281 Si\n0.935808 0.212044 0.966281 Si\n0.435808 0.287956 0.533719 Si\n0.064192 0.787956 0.033719 Si\n0.294197 0.870989 0.701009 Si\n0.205803 0.370989 0.201009 Si\n0.705803 0.129011 0.298991 Si\n0.794197 0.629011 0.798991 Si\n0.408199 0.045594 0.276425 Si\n0.091801 0.545594 0.776425 Si\n0.591801 0.954406 0.723575 Si\n0.908199 0.454406 0.223575 Si\n0.519730 0.816361 0.391762 H\n0.980270 0.316361 0.891762 H\n0.480270 0.183639 0.608238 H\n0.019730 0.683639 0.108238 H\n0.092612 0.671587 0.395970 H\n0.407388 0.171587 0.895970 H\n0.907388 0.328413 0.604030 H\n0.592612 0.828413 0.104030 H\n0.167778 0.695200 0.489889 H\n0.332222 0.195200 0.989889 H\n0.832222 0.304800 0.510111 H\n0.667778 0.804800 0.010111 H\n0.251889 0.627183 0.416935 H\n0.248111 0.127183 0.916935 H\n0.748111 0.372817 0.583065 H\n0.751889 0.872817 0.083065 H\n0.211230 0.721606 0.253141 H\n0.288770 0.221606 0.753141 H\n0.788770 0.278394 0.746859 H\n0.711230 0.778394 0.246859 H\n0.365514 0.670394 0.271082 H\n0.134486 0.170394 0.771082 H\n0.634486 0.329606 0.728918 H\n0.865514 0.829606 0.228918 H\n0.375959 0.768886 0.252127 H\n0.124041 0.268886 0.752127 H\n0.624041 0.231114 0.747873 H\n0.875959 0.731114 0.247873 H\n0.122719 0.869437 0.453348 H\n0.377281 0.369437 0.953348 H\n0.877281 0.130563 0.546652 H\n0.622719 0.630563 0.046652 H\n0.063497 0.827022 0.358955 H\n0.436503 0.327022 0.858955 H\n0.936503 0.172978 0.641045 H\n0.563497 0.672978 0.141045 H\n0.200168 0.897910 0.368351 H\n0.299832 0.397910 0.868351 H\n0.799832 0.102090 0.631649 H\n0.700168 0.602090 0.131649 H\n0.390666 0.635615 0.534571 H\n0.109334 0.135615 0.034571 H\n0.609334 0.364385 0.465429 H\n0.890666 0.864385 0.965429 H\n0.471816 0.710233 0.601731 H\n0.028184 0.210233 0.101731 H\n0.528184 0.289767 0.398269 H\n0.971816 0.789767 0.898269 H\n0.564714 0.623041 0.565608 H\n0.935286 0.123041 0.065608 H\n0.435286 0.376959 0.434392 H\n0.064714 0.876959 0.934392 H\n0.486400 0.603340 0.358569 H\n0.013600 0.103340 0.858569 H\n0.513600 0.396660 0.641431 H\n0.986400 0.896660 0.141431 H\n0.646096 0.581868 0.401987 H\n0.853904 0.081868 0.901987 H\n0.353904 0.418132 0.598013 H\n0.146096 0.918132 0.098013 H\n0.643367 0.648261 0.333055 H\n0.856633 0.148261 0.833055 H\n0.356633 0.351739 0.666945 H\n0.143367 0.851739 0.166945 H\n0.750814 0.793929 0.543247 H\n0.749186 0.293929 0.043247 H\n0.249186 0.206071 0.456753 H\n0.250814 0.706071 0.956753 H\n0.805661 0.761284 0.445465 H\n0.694339 0.261284 0.945465 H\n0.194339 0.238716 0.554535 H\n0.305661 0.738716 0.054535 H\n0.803403 0.694941 0.514589 H\n0.696597 0.194941 0.014589 H\n0.196597 0.305059 0.485411 H\n0.303403 0.805059 0.985411 H\n0.480454 0.168698 0.349426 H\n0.019546 0.668698 0.849426 H\n0.519546 0.831302 0.650574 H\n0.980454 0.331302 0.150574 H\n0.275185 0.980796 0.814859 H\n0.224815 0.480796 0.314859 H\n0.724815 0.019204 0.185141 H\n0.775185 0.519204 0.685141 H\n0.109888 0.941866 0.783068 H\n0.390112 0.441866 0.283068 H\n0.890112 0.058134 0.216932 H\n0.609888 0.558134 0.716932 H\n0.196143 0.007823 0.729744 H\n0.303857 0.507823 0.229744 H\n0.803857 0.992177 0.270256 H\n0.696143 0.492177 0.770256 H\n0.206198 0.780816 0.788056 H\n0.293802 0.280816 0.288056 H\n0.793802 0.219184 0.211944 H\n0.706198 0.719184 0.711944 H\n0.380077 0.807964 0.815109 H\n0.119923 0.307964 0.315109 H\n0.619923 0.192036 0.184891 H\n0.880077 0.692036 0.684891 H\n0.347524 0.736107 0.731680 H\n0.152476 0.236107 0.231680 H\n0.652476 0.263893 0.268320 H\n0.847524 0.763893 0.768320 H\n0.200242 0.782122 0.585323 H\n0.299758 0.282122 0.085323 H\n0.799758 0.217878 0.414677 H\n0.700242 0.717878 0.914677 H\n0.130814 0.878578 0.588926 H\n0.369186 0.378578 0.088926 H\n0.869186 0.121422 0.411074 H\n0.630814 0.621422 0.911074 H\n0.065498 0.816134 0.652779 H\n0.434502 0.316134 0.152779 H\n0.934502 0.183866 0.347221 H\n0.565498 0.683866 0.847221 H\n0.458305 0.921811 0.327763 H\n0.041695 0.421811 0.827763 H\n0.541695 0.078189 0.672237 H\n0.958305 0.578189 0.172237 H\n0.560671 0.927161 0.243030 H\n0.939329 0.427161 0.743030 H\n0.439329 0.072839 0.756970 H\n0.060671 0.572839 0.256970 H\n0.380847 0.901990 0.233315 H\n0.119153 0.401990 0.733315 H\n0.619153 0.098010 0.766685 H\n0.880847 0.598010 0.266685 H\n0.499250 0.054810 0.140270 H\n0.000750 0.554810 0.640270 H\n0.500750 0.945190 0.859730 H\n0.999250 0.445190 0.359730 H\n0.380226 0.132446 0.172263 H\n0.119774 0.632446 0.672263 H\n0.619774 0.867554 0.827737 H\n0.880226 0.367554 0.327737 H\n0.317784 0.035783 0.141801 H\n0.182216 0.535783 0.641801 H\n0.682216 0.964217 0.858199 H\n0.817784 0.464217 0.358199 H\n0.153336 0.021673 0.272413 H\n0.346664 0.521673 0.772413 H\n0.846664 0.978327 0.727587 H\n0.653336 0.478327 0.227587 H\n0.189056 0.119601 0.317411 H\n0.310944 0.619601 0.817411 H\n0.810944 0.880399 0.682589 H\n0.689056 0.380399 0.182589 H\n0.211946 0.039990 0.371061 H\n0.288054 0.539990 0.871061 H\n0.788054 0.960010 0.628939 H\n0.711946 0.460010 0.128939 H\n0.168054 0.060274 0.504499 H\n0.331946 0.560274 0.004499 H\n0.831946 0.939726 0.495501 H\n0.668054 0.439726 0.995501 H\n0.261632 0.093882 0.592744 H\n0.238368 0.593882 0.092744 H\n0.738368 0.906118 0.407256 H\n0.761632 0.406118 0.907256 H\n0.194169 0.996676 0.574991 H\n0.305831 0.496676 0.074991 H\n0.805831 0.003324 0.425009 H\n0.694169 0.503324 0.925009 H\n0.243337 0.043039 0.546919 C\n0.256663 0.543039 0.046919 C\n0.756663 0.956961 0.453081 C\n0.743337 0.456961 0.953081 C\n0.457688 0.796658 0.439065 C\n0.042312 0.296658 0.939065 C\n0.542312 0.203342 0.560935 C\n0.957688 0.703342 0.060935 C\n0.192385 0.682292 0.427431 C\n0.307615 0.182292 0.927431 C\n0.807615 0.317708 0.572569 C\n0.692385 0.817708 0.072569 C\n0.314402 0.728140 0.281361 C\n0.185598 0.228140 0.781361 C\n0.685598 0.271860 0.718639 C\n0.814402 0.771860 0.218639 C\n0.156457 0.848276 0.393236 C\n0.343543 0.348276 0.893236 C\n0.843543 0.151724 0.606764 C\n0.656457 0.651724 0.106764 C\n0.489394 0.666308 0.549655 C\n0.010606 0.166308 0.049655 C\n0.510606 0.333692 0.450345 C\n0.989394 0.833692 0.950345 C\n0.585293 0.629132 0.381566 C\n0.914707 0.129132 0.881566 C\n0.414707 0.370868 0.618434 C\n0.085293 0.870868 0.118434 C\n0.747509 0.744392 0.495019 C\n0.752491 0.244392 0.995019 C\n0.252491 0.255608 0.504981 C\n0.247509 0.755608 0.004981 C\n0.530618 0.110060 0.343085 C\n0.969382 0.610060 0.843085 C\n0.469382 0.889940 0.656915 C\n0.030618 0.389940 0.156915 C\n0.212741 0.959081 0.762979 C\n0.287259 0.459081 0.262979 C\n0.787259 0.040919 0.237021 C\n0.712741 0.540919 0.737021 C\n0.310267 0.791746 0.765060 C\n0.189733 0.291746 0.265060 C\n0.689733 0.208254 0.234940 C\n0.810267 0.708254 0.734940 C\n0.160868 0.833548 0.624482 C\n0.339132 0.333548 0.124482 C\n0.839132 0.166452 0.375518 C\n0.660868 0.666452 0.875518 C\n0.457314 0.939008 0.269169 C\n0.042686 0.439008 0.769169 C\n0.542686 0.060992 0.730831 C\n0.957314 0.560992 0.230831 C\n0.402994 0.069931 0.173350 C\n0.097006 0.569931 0.673350 C\n0.597006 0.930069 0.826650 C\n0.902994 0.430069 0.326650 C\n0.223543 0.058157 0.313316 C\n0.276457 0.558157 0.813316 C\n0.776457 0.941843 0.686684 C\n0.723543 0.441843 0.186684 C\n0.369521 0.015123 0.508837 O\n0.130479 0.515123 0.008837 O\n0.630479 0.984877 0.491163 O\n0.869521 0.484877 0.991163 O\n",
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"elements": [
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"density_atomic": 0.08779114396484557,
"volume": 2824.886301735711,
"volume_molar": 6.859622153245276,
"formula_full": "In4 Si16 H164 C60 O4",
"formula_reduced": "InSi4H41C15O",
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{
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{
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}