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{
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{
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{
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"structure_string": "Si16 O32\n1.0\n4.444594 -5.663800 0.000000\n4.444594 5.663800 0.000000\n0.000000 0.000000 17.604759\nSi O\n16 32\ndirect\n0.672077 0.880114 0.791051 Si\n0.880114 0.672077 0.208949 Si\n0.119886 0.327923 0.708949 Si\n0.327923 0.119886 0.291051 Si\n0.670984 0.923284 0.124929 Si\n0.923284 0.670984 0.875071 Si\n0.076716 0.329016 0.375071 Si\n0.329016 0.076716 0.624929 Si\n0.229335 0.944915 0.138927 Si\n0.944915 0.229335 0.861073 Si\n0.055085 0.770665 0.361073 Si\n0.770665 0.055085 0.638927 Si\n0.228911 0.771089 0.750000 Si\n0.771089 0.228911 0.250000 Si\n0.968605 0.968605 0.000000 Si\n0.031395 0.031395 0.500000 Si\n0.724389 0.707220 0.840079 O\n0.707220 0.724389 0.159921 O\n0.292780 0.275611 0.659921 O\n0.275611 0.292780 0.340079 O\n0.764968 0.894564 0.705431 O\n0.894564 0.764968 0.294569 O\n0.105436 0.235032 0.794569 O\n0.235032 0.105436 0.205431 O\n0.442931 0.831620 0.783399 O\n0.831620 0.442931 0.216601 O\n0.168380 0.557069 0.716601 O\n0.557069 0.168380 0.283399 O\n0.743353 0.087446 0.833581 O\n0.087446 0.743353 0.166419 O\n0.912554 0.256647 0.666419 O\n0.256647 0.912554 0.333581 O\n0.761043 0.959700 0.039559 O\n0.959700 0.761043 0.960441 O\n0.040300 0.238957 0.460441 O\n0.238957 0.040300 0.539559 O\n0.443472 0.916185 0.122543 O\n0.916185 0.443472 0.877457 O\n0.083815 0.556528 0.377457 O\n0.556528 0.083815 0.622543 O\n0.791853 0.091651 0.179274 O\n0.091651 0.791853 0.820726 O\n0.908349 0.208147 0.320726 O\n0.208147 0.908349 0.679274 O\n0.141414 0.015001 0.061967 O\n0.015001 0.141414 0.938033 O\n0.984999 0.858586 0.438033 O\n0.858586 0.984999 0.561967 O\n",
"nsites": 48,
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"volume": 886.3394600899106,
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"formula_full": "Si16 O32",
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"spacegroup": 20
},
{
"id": "mp-28016",
"created_at": "2022-09-04T14:40:56.019755Z",
"structure_string": "Li4 Ge9 O20\n1.0\n4.055158 6.305866 0.000000\n-4.055158 6.305866 0.000000\n0.000000 0.080135 7.601042\nLi Ge O\n4 9 20\ndirect\n0.346478 0.067492 0.381987 Li\n0.932508 0.653522 0.618013 Li\n0.328014 0.671986 0.000000 Li\n0.709617 0.290383 0.000000 Li\n0.347654 0.349293 0.708977 Ge\n0.650707 0.652346 0.291023 Ge\n0.607365 0.920966 0.950421 Ge\n0.079034 0.392635 0.049579 Ge\n0.116712 0.083986 0.759857 Ge\n0.916014 0.883288 0.240143 Ge\n0.508089 0.681597 0.669570 Ge\n0.318403 0.491911 0.330430 Ge\n0.766413 0.233587 0.500000 Ge\n0.218215 0.558031 0.544982 O\n0.441969 0.781785 0.455018 O\n0.148366 0.503449 0.870479 O\n0.496551 0.851634 0.129521 O\n0.456594 0.160818 0.884025 O\n0.914708 0.106976 0.318685 O\n0.893024 0.085292 0.681315 O\n0.520686 0.466493 0.785324 O\n0.533507 0.479314 0.214676 O\n0.156668 0.708800 0.201167 O\n0.291200 0.843332 0.798833 O\n0.809153 0.964363 0.030295 O\n0.035637 0.190847 0.969705 O\n0.524512 0.240822 0.498699 O\n0.759178 0.475488 0.501301 O\n0.790322 0.793400 0.387226 O\n0.206600 0.209678 0.612774 O\n0.247080 0.312861 0.230318 O\n0.687139 0.752920 0.769682 O\n0.839182 0.543406 0.115975 O\n",
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],
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"formula_full": "Li4 Ge9 O20",
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"energy": -219.46254616,
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"spacegroup": 5
},
{
"id": "mp-861911",
"created_at": "2022-09-04T14:40:32.090758Z",
"structure_string": "Sb4 S4 O2\n1.0\n2.030819 5.599331 0.000000\n-2.030819 5.599331 0.000000\n0.000000 2.399309 10.084084\nSb S O\n4 4 2\ndirect\n0.294401 0.294401 0.864344 Sb\n0.705599 0.705599 0.135656 Sb\n0.615809 0.615809 0.616201 Sb\n0.384191 0.384191 0.383799 Sb\n0.840001 0.840001 0.584418 S\n0.159999 0.159999 0.415582 S\n0.090283 0.090283 0.798123 S\n0.909717 0.909717 0.201877 S\n0.748402 0.748402 0.931630 O\n0.251598 0.251598 0.068370 O\n",
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"density_atomic": 0.04360398589612413,
"volume": 229.33683227543838,
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"formula_full": "Sb4 S4 O2",
"formula_reduced": "Sb2S2O",
"formula_anonymous": "AB2C2",
"energy": -52.40019153,
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"spacegroup": 12
},
{
"id": "mp-865587",
"created_at": "2022-09-04T14:41:00.712101Z",
"structure_string": "Y2 Cu1 Rh1\n1.0\n0.000000 3.459986 3.459986\n3.459986 0.000000 3.459986\n3.459986 3.459986 0.000000\nY Cu Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Rh\n",
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"volume": 82.84246638966894,
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"formula_full": "Y2 Cu1 Rh1",
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{
"id": "mp-1181074",
"created_at": "2022-09-04T14:40:56.700205Z",
"structure_string": "Hg4 N4 Cl12 O4\n1.0\n3.244938 0.000000 0.000000\n0.000000 8.624348 0.000000\n0.000000 0.000000 21.695118\nHg N Cl O\n4 4 12 4\ndirect\n0.250000 0.035164 0.085160 Hg\n0.250000 0.535164 0.414840 Hg\n0.750000 0.964836 0.914840 Hg\n0.750000 0.464836 0.585160 Hg\n0.750000 0.517524 0.128725 N\n0.750000 0.017524 0.371275 N\n0.250000 0.482476 0.871275 N\n0.250000 0.982476 0.628725 N\n0.250000 0.944208 0.184952 Cl\n0.250000 0.444208 0.315048 Cl\n0.750000 0.055792 0.815048 Cl\n0.750000 0.555792 0.684952 Cl\n0.750000 0.350024 0.167402 Cl\n0.750000 0.850024 0.332598 Cl\n0.250000 0.649976 0.832598 Cl\n0.250000 0.149976 0.667402 Cl\n0.250000 0.193726 0.996640 Cl\n0.250000 0.693726 0.503360 Cl\n0.750000 0.806274 0.003360 Cl\n0.750000 0.306274 0.496640 Cl\n0.250000 0.564845 0.117736 O\n0.250000 0.064845 0.382264 O\n0.750000 0.435155 0.882264 O\n0.750000 0.935155 0.617736 O\n",
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{
"id": "mp-540292",
"created_at": "2022-09-04T14:40:54.978095Z",
"structure_string": "Li4 Cr4 P4 O20\n1.0\n6.763543 -0.002250 -0.168207\n-3.015523 6.298297 0.043798\n0.008667 0.001460 8.061367\nLi Cr P O\n4 4 4 20\ndirect\n0.700263 0.191524 0.572530 Li\n0.220430 0.283585 0.072770 Li\n0.299737 0.808476 0.427470 Li\n0.779570 0.716415 0.927230 Li\n0.242864 0.495376 0.744245 Cr\n0.244230 0.998848 0.755825 Cr\n0.757136 0.504624 0.255755 Cr\n0.755770 0.001152 0.244175 Cr\n0.237195 0.751499 0.087571 P\n0.737400 0.755435 0.587099 P\n0.762805 0.248501 0.912429 P\n0.262600 0.244565 0.412901 P\n0.556330 0.084397 0.821586 O\n0.644185 0.882552 0.474584 O\n0.081883 0.640162 0.232995 O\n0.736346 0.740473 0.176006 O\n0.935376 0.912276 0.690796 O\n0.717072 0.414319 0.013062 O\n0.064624 0.087724 0.309204 O\n0.443670 0.915603 0.178414 O\n0.131789 0.864550 0.974132 O\n0.263654 0.259527 0.823994 O\n0.760297 0.256286 0.316656 O\n0.239703 0.743714 0.683344 O\n0.430293 0.374606 0.281071 O\n0.569707 0.625394 0.718929 O\n0.805718 0.609255 0.482025 O\n0.194282 0.390744 0.517975 O\n0.355815 0.117448 0.525416 O\n0.868211 0.135450 0.025868 O\n0.282928 0.585681 0.986938 O\n0.918117 0.359838 0.767005 O\n",
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],
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"volume_molar": 6.461745269836094,
"formula_full": "Li4 Cr4 P4 O20",
"formula_reduced": "LiCrPO5",
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"energy": -245.3139844,
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"spacegroup": 2
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{
"id": "mp-734771",
"created_at": "2022-09-04T14:40:32.378752Z",
"structure_string": "Pr4 P8 H28 O28\n1.0\n6.754272 0.000000 0.000000\n0.000000 7.221047 0.000000\n0.000000 0.000000 16.955889\nPr P H O\n4 8 28 28\ndirect\n0.146800 0.338268 0.274323 Pr\n0.353200 0.661732 0.774323 Pr\n0.646800 0.161732 0.725677 Pr\n0.853200 0.838268 0.225677 Pr\n0.156489 0.108829 0.078482 P\n0.343511 0.891171 0.578482 P\n0.656489 0.391171 0.921518 P\n0.843511 0.608829 0.421518 P\n0.688956 0.336031 0.211738 P\n0.811044 0.663969 0.711738 P\n0.188956 0.163969 0.788262 P\n0.311044 0.836031 0.288262 P\n0.336163 0.067849 0.038990 H\n0.163837 0.932151 0.538990 H\n0.836163 0.432151 0.961010 H\n0.663837 0.567849 0.461010 H\n0.025149 0.159330 0.016770 H\n0.474851 0.840670 0.516770 H\n0.525149 0.340670 0.983230 H\n0.974851 0.659330 0.483230 H\n0.639615 0.303788 0.131805 H\n0.860385 0.696212 0.631805 H\n0.139615 0.196212 0.868195 H\n0.360385 0.803788 0.368195 H\n0.261493 0.342432 0.460457 H\n0.238507 0.657568 0.960457 H\n0.761493 0.157568 0.539543 H\n0.738507 0.842432 0.039543 H\n0.441396 0.250451 0.412354 H\n0.058604 0.749549 0.912354 H\n0.941396 0.249549 0.587646 H\n0.558604 0.750451 0.087646 H\n0.223504 0.485984 0.587600 H\n0.276496 0.514016 0.087600 H\n0.723504 0.014016 0.412400 H\n0.776496 0.985984 0.912400 H\n0.262786 0.271452 0.585079 H\n0.237214 0.728548 0.085079 H\n0.762786 0.228548 0.414921 H\n0.737214 0.771452 0.914921 H\n0.188337 0.277645 0.130771 O\n0.311663 0.722355 0.630771 O\n0.688337 0.222355 0.869229 O\n0.811663 0.777645 0.369229 O\n0.082381 0.928581 0.115396 O\n0.417619 0.071419 0.615396 O\n0.582381 0.571419 0.884604 O\n0.917619 0.428581 0.384604 O\n0.830082 0.505012 0.213102 O\n0.669918 0.494988 0.713102 O\n0.330082 0.994988 0.786898 O\n0.169918 0.005012 0.286898 O\n0.819308 0.170695 0.239264 O\n0.680692 0.829305 0.739264 O\n0.319308 0.329305 0.760736 O\n0.180692 0.670695 0.260736 O\n0.498540 0.359570 0.257676 O\n0.001460 0.640430 0.757676 O\n0.998540 0.140430 0.742324 O\n0.501460 0.859570 0.242324 O\n0.313745 0.316480 0.407001 O\n0.186255 0.683520 0.907001 O\n0.813745 0.183520 0.592999 O\n0.686255 0.816480 0.092999 O\n0.179166 0.370007 0.562166 O\n0.320834 0.629993 0.062166 O\n0.679166 0.129993 0.437834 O\n0.820834 0.870007 0.937834 O\n",
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{
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{
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{
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}