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{
"id": "mp-667377",
"created_at": "2022-09-04T14:43:51.868107Z",
"structure_string": "Si56 O112\n1.0\n4.244734 -12.530545 0.000000\n4.244734 12.530545 0.000000\n0.000000 0.000000 29.206762\nSi O\n56 112\ndirect\n0.418355 0.957208 0.549722 Si\n0.840062 0.793927 0.606261 Si\n0.201780 0.426067 0.454068 Si\n0.042792 0.581645 0.549722 Si\n0.340062 0.293927 0.893739 Si\n0.918355 0.457208 0.950278 Si\n0.263847 0.107982 0.051001 Si\n0.641428 0.992490 0.605950 Si\n0.926067 0.701780 0.954068 Si\n0.392018 0.236153 0.448999 Si\n0.858572 0.507510 0.105950 Si\n0.962014 0.676390 0.200350 Si\n0.507510 0.858572 0.894050 Si\n0.194774 0.167005 0.200296 Si\n0.892018 0.736153 0.051001 Si\n0.537986 0.823610 0.700350 Si\n0.793927 0.840062 0.393739 Si\n0.107982 0.263847 0.948999 Si\n0.176390 0.462014 0.700350 Si\n0.805226 0.832995 0.799704 Si\n0.798220 0.573933 0.545932 Si\n0.206073 0.159938 0.606261 Si\n0.426067 0.201780 0.545932 Si\n0.659938 0.706073 0.106261 Si\n0.457208 0.918355 0.049722 Si\n0.823610 0.537986 0.299650 Si\n0.293927 0.340062 0.106261 Si\n0.706073 0.659938 0.893739 Si\n0.992490 0.641428 0.394050 Si\n0.332995 0.305226 0.299704 Si\n0.701780 0.926067 0.045932 Si\n0.607982 0.763847 0.551001 Si\n0.159938 0.206073 0.393739 Si\n0.581645 0.042792 0.450278 Si\n0.694774 0.667005 0.299704 Si\n0.236153 0.392018 0.551001 Si\n0.542792 0.081645 0.950278 Si\n0.007510 0.358572 0.605950 Si\n0.167005 0.194774 0.799704 Si\n0.573933 0.798220 0.454068 Si\n0.081645 0.542792 0.049722 Si\n0.736153 0.892018 0.948999 Si\n0.323610 0.037986 0.200350 Si\n0.462014 0.176390 0.299650 Si\n0.073933 0.298220 0.045932 Si\n0.957208 0.418355 0.450278 Si\n0.037986 0.323610 0.799650 Si\n0.676390 0.962014 0.799650 Si\n0.763847 0.607982 0.448999 Si\n0.298220 0.073933 0.954068 Si\n0.141428 0.492490 0.894050 Si\n0.358572 0.007510 0.394050 Si\n0.667005 0.694774 0.700296 Si\n0.832995 0.805226 0.200296 Si\n0.305226 0.332995 0.700296 Si\n0.492490 0.141428 0.105950 Si\n0.108181 0.264998 0.805312 O\n0.042226 0.382871 0.660834 O\n0.759280 0.240720 0.446312 O\n0.699786 0.726492 0.160622 O\n0.875971 0.124029 0.037058 O\n0.300214 0.273508 0.839378 O\n0.382871 0.042226 0.339166 O\n0.662828 0.930555 0.921247 O\n0.199786 0.226492 0.339378 O\n0.392154 0.056921 0.556812 O\n0.806986 0.745150 0.422263 O\n0.041554 0.513562 0.910221 O\n0.486438 0.958446 0.910221 O\n0.457774 0.117129 0.160834 O\n0.745150 0.806986 0.577737 O\n0.240720 0.759280 0.553688 O\n0.226492 0.199786 0.660622 O\n0.958446 0.486438 0.089779 O\n0.163634 0.836366 0.195660 O\n0.253272 0.246728 0.750000 O\n0.661530 0.338470 0.094497 O\n0.882871 0.542226 0.160834 O\n0.608181 0.764998 0.694688 O\n0.458446 0.986438 0.410221 O\n0.753272 0.746728 0.750000 O\n0.746728 0.753272 0.250000 O\n0.461271 0.538729 0.097966 O\n0.273508 0.300214 0.160622 O\n0.038729 0.961271 0.597966 O\n0.735002 0.891819 0.805312 O\n0.161530 0.838470 0.405503 O\n0.936962 0.063038 0.953547 O\n0.607846 0.943079 0.443188 O\n0.246728 0.253272 0.250000 O\n0.556921 0.892154 0.056812 O\n0.153792 0.323180 0.499971 O\n0.336366 0.663634 0.695660 O\n0.323180 0.153792 0.500029 O\n0.430555 0.162828 0.421247 O\n0.961271 0.038729 0.402034 O\n0.740720 0.259280 0.946312 O\n0.513562 0.041554 0.089779 O\n0.013562 0.541554 0.410221 O\n0.338470 0.661530 0.905503 O\n0.993190 0.006810 0.195647 O\n0.107846 0.443079 0.056812 O\n0.056921 0.392154 0.443188 O\n0.235002 0.391819 0.694688 O\n0.337172 0.069445 0.078753 O\n0.726492 0.699786 0.839378 O\n0.866178 0.722612 0.911104 O\n0.891819 0.735002 0.194688 O\n0.000000 0.500000 0.500000 O\n0.222612 0.366178 0.411104 O\n0.846208 0.676820 0.500029 O\n0.375971 0.624029 0.462942 O\n0.541554 0.013562 0.589779 O\n0.722612 0.866178 0.088896 O\n0.254850 0.193014 0.422263 O\n0.653792 0.823180 0.000029 O\n0.800214 0.773508 0.660622 O\n0.837172 0.569445 0.421247 O\n0.764998 0.608181 0.305312 O\n0.493190 0.506810 0.304353 O\n0.910003 0.589997 0.250000 O\n0.124029 0.875971 0.962942 O\n0.823180 0.653792 0.999971 O\n0.836366 0.163634 0.804340 O\n0.838470 0.161530 0.594497 O\n0.162828 0.430555 0.578753 O\n0.569445 0.837172 0.578753 O\n0.176820 0.346208 0.000029 O\n0.617129 0.957774 0.660834 O\n0.589997 0.910003 0.750000 O\n0.006810 0.993190 0.804353 O\n0.245150 0.306986 0.922263 O\n0.563038 0.436962 0.453547 O\n0.624029 0.375971 0.537058 O\n0.500000 0.000000 0.000000 O\n0.693014 0.754850 0.922263 O\n0.366178 0.222612 0.588896 O\n0.306986 0.245150 0.077737 O\n0.346208 0.176820 0.999971 O\n0.500000 0.000000 0.500000 O\n0.264998 0.108181 0.194688 O\n0.193014 0.254850 0.577737 O\n0.117129 0.457774 0.839166 O\n0.892154 0.556921 0.943188 O\n0.663634 0.336366 0.304340 O\n0.777388 0.633822 0.588896 O\n0.538729 0.461271 0.902034 O\n0.410003 0.089997 0.250000 O\n0.443079 0.107846 0.943188 O\n0.133822 0.277388 0.088896 O\n0.676820 0.846208 0.499971 O\n0.930555 0.662828 0.078753 O\n0.943079 0.607846 0.556812 O\n0.259280 0.740720 0.053688 O\n0.633822 0.777388 0.411104 O\n0.069445 0.337172 0.921247 O\n0.391819 0.235002 0.305312 O\n0.000000 0.500000 0.000000 O\n0.506810 0.493190 0.695647 O\n0.542226 0.882871 0.839166 O\n0.277388 0.133822 0.911104 O\n0.773508 0.800214 0.339378 O\n0.957774 0.617129 0.339166 O\n0.986438 0.458446 0.589779 O\n0.063038 0.936962 0.046453 O\n0.089997 0.410003 0.750000 O\n0.436962 0.563038 0.546453 O\n0.754850 0.693014 0.077737 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.79830885388452,
"density_atomic": 0.05407237357407519,
"volume": 3106.947021104082,
"volume_molar": 11.137185889852068,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.51093211,
"energy_per_atom": -8.360184119702382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.56693211,
"band_gap": 5.3943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.308000Z",
"spacegroup": 64
},
{
"id": "mp-643670",
"created_at": "2022-09-04T14:39:59.841517Z",
"structure_string": "Mn16 In8 C72 O72\n1.0\n-6.923065 6.923065 14.392782\n6.923065 -6.923065 14.392782\n6.923065 6.923065 -14.392782\nMn In C O\n16 8 72 72\ndirect\n0.330045 0.293203 0.679447 Mn\n0.793203 0.613756 0.963159 Mn\n0.669955 0.706797 0.320553 Mn\n0.278651 0.028651 0.250000 Mn\n0.471349 0.221349 0.250000 Mn\n0.164554 0.914554 0.250000 Mn\n0.721349 0.971349 0.750000 Mn\n0.585446 0.335446 0.250000 Mn\n0.528651 0.778651 0.750000 Mn\n0.835446 0.085446 0.750000 Mn\n0.886244 0.349403 0.179447 Mn\n0.206797 0.386244 0.036841 Mn\n0.414554 0.664554 0.750000 Mn\n0.849403 0.169955 0.463159 Mn\n0.113756 0.650597 0.820553 Mn\n0.150597 0.830045 0.536841 Mn\n0.835764 0.166496 0.945483 In\n0.390281 0.335764 0.169268 In\n0.333504 0.778987 0.669268 In\n0.278987 0.109719 0.445483 In\n0.666496 0.221013 0.330732 In\n0.721013 0.890281 0.554517 In\n0.609719 0.664236 0.830732 In\n0.164236 0.833504 0.054517 In\n0.340967 0.220467 0.202513 C\n0.023626 0.860487 0.438467 C\n0.396831 0.969469 0.315226 C\n0.712761 0.478539 0.838240 C\n0.077980 0.414841 0.938467 C\n0.287239 0.521461 0.161760 C\n0.482047 0.861547 0.702513 C\n0.091103 0.691687 0.431675 C\n0.638453 0.840967 0.620500 C\n0.530531 0.345756 0.427361 C\n0.906420 0.219178 0.871562 C\n0.191687 0.260012 0.600584 C\n0.361547 0.159033 0.379500 C\n0.746335 0.311075 0.092688 C\n0.534859 0.406420 0.187243 C\n0.846352 0.753665 0.064740 C\n0.021461 0.359700 0.234221 C\n0.153648 0.246335 0.935260 C\n0.195591 0.433452 0.162058 C\n0.908897 0.308313 0.568325 C\n0.771394 0.033533 0.337942 C\n0.603169 0.030531 0.684774 C\n0.659033 0.779533 0.797487 C\n0.374521 0.212761 0.734221 C\n0.933452 0.271394 0.237860 C\n0.140300 0.874521 0.661760 C\n0.533533 0.695591 0.262140 C\n0.469469 0.654244 0.572639 C\n0.152384 0.965141 0.371562 C\n0.066548 0.728606 0.762140 C\n0.625479 0.787239 0.265779 C\n0.960103 0.039711 0.834036 C\n0.418395 0.103169 0.072639 C\n0.922020 0.585159 0.061533 C\n0.718388 0.653648 0.407312 C\n0.239988 0.340572 0.931675 C\n0.360487 0.422020 0.836861 C\n0.228606 0.966467 0.662058 C\n0.808313 0.739988 0.399416 C\n0.294325 0.873933 0.334036 C\n0.373933 0.539897 0.579607 C\n0.279533 0.982047 0.120500 C\n0.039897 0.960289 0.165964 C\n0.465141 0.593580 0.812757 C\n0.720467 0.017953 0.879500 C\n0.845756 0.918395 0.815226 C\n0.085159 0.523626 0.663139 C\n0.760012 0.659428 0.068325 C\n0.914841 0.476374 0.336861 C\n0.466467 0.304409 0.737860 C\n0.811075 0.218388 0.564740 C\n0.705675 0.126067 0.665964 C\n0.626067 0.460103 0.420393 C\n0.460289 0.794325 0.920393 C\n0.639513 0.577980 0.163139 C\n0.581605 0.896831 0.927361 C\n0.188925 0.781612 0.435260 C\n0.840572 0.408897 0.100584 C\n0.859700 0.125479 0.338240 C\n0.847616 0.034859 0.628438 C\n0.804409 0.566548 0.837942 C\n0.253665 0.688925 0.907312 C\n0.093580 0.780822 0.128438 C\n0.978539 0.640300 0.765779 C\n0.281612 0.346352 0.592688 C\n0.280822 0.652384 0.687243 C\n0.539711 0.205675 0.079607 C\n0.517953 0.138453 0.297487 C\n0.159428 0.591103 0.899416 C\n0.976374 0.139513 0.561533 C\n0.719178 0.347616 0.312757 C\n0.154244 0.081605 0.184774 C\n0.457614 0.915030 0.673291 O\n0.433568 0.578640 0.460107 O\n0.566432 0.421360 0.539893 O\n0.415030 0.241739 0.457417 O\n0.622449 0.495421 0.064182 O\n0.804573 0.360641 0.351941 O\n0.381467 0.026539 0.960107 O\n0.284322 0.957614 0.042583 O\n0.715678 0.042386 0.957417 O\n0.004579 0.568761 0.127028 O\n0.814502 0.448008 0.054080 O\n0.596318 0.835830 0.229703 O\n0.747516 0.619689 0.460521 O\n0.260421 0.314502 0.866493 O\n0.040429 0.013550 0.886703 O\n0.195427 0.639359 0.648059 O\n0.252484 0.380311 0.539479 O\n0.893873 0.633384 0.729703 O\n0.139359 0.991300 0.443932 O\n0.473461 0.933568 0.354928 O\n0.187858 0.466188 0.240587 O\n0.335830 0.606127 0.239511 O\n0.921360 0.881467 0.854928 O\n0.725601 0.947270 0.259413 O\n0.033812 0.774399 0.721670 O\n0.119689 0.159168 0.872172 O\n0.526539 0.066432 0.645072 O\n0.664170 0.393873 0.760489 O\n0.866616 0.096318 0.260489 O\n0.258261 0.215678 0.173291 O\n0.542386 0.084970 0.326709 O\n0.941733 0.877551 0.372972 O\n0.860641 0.008700 0.556068 O\n0.346274 0.459571 0.473120 O\n0.213004 0.752484 0.372172 O\n0.659168 0.286996 0.039479 O\n0.893928 0.760421 0.445920 O\n0.377551 0.504579 0.935818 O\n0.653726 0.540429 0.526880 O\n0.051992 0.606072 0.366493 O\n0.741739 0.784322 0.826709 O\n0.786996 0.247516 0.627828 O\n0.931239 0.558267 0.435818 O\n0.047368 0.695427 0.056068 O\n0.966188 0.225601 0.278330 O\n0.552730 0.312142 0.778330 O\n0.812142 0.533812 0.759413 O\n0.373153 0.846274 0.386703 O\n0.618533 0.973461 0.039893 O\n0.133384 0.903682 0.739511 O\n0.403682 0.164170 0.770297 O\n0.995421 0.431239 0.872972 O\n0.078640 0.118533 0.145072 O\n0.491300 0.547368 0.851941 O\n0.274399 0.052730 0.740587 O\n0.340832 0.713004 0.960521 O\n0.106127 0.366616 0.270297 O\n0.486450 0.873153 0.026880 O\n0.739579 0.685498 0.133507 O\n0.058267 0.122449 0.627028 O\n0.626847 0.153726 0.613297 O\n0.508700 0.452632 0.148059 O\n0.952632 0.304573 0.943932 O\n0.959571 0.986450 0.113297 O\n0.513550 0.126847 0.973120 O\n0.948008 0.393928 0.633507 O\n0.584970 0.758261 0.542583 O\n0.185498 0.551992 0.945920 O\n0.447270 0.687858 0.221670 O\n0.880311 0.840832 0.127828 O\n0.068761 0.441733 0.564182 O\n0.106072 0.239579 0.554080 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Mn",
"In",
"C",
"O"
],
"chemical_system": "C-In-Mn-O",
"density": 2.2954091155336473,
"density_atomic": 0.06088463749801832,
"volume": 2759.316748916639,
"volume_molar": 9.891067775834273,
"formula_full": "Mn16 In8 C72 O72",
"formula_reduced": "Mn2In(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1311.28164116,
"energy_per_atom": -7.805247864047619,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1235.12964116,
"band_gap": 2.4416,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.953000Z",
"spacegroup": 88
},
{
"id": "mp-757867",
"created_at": "2022-09-04T14:41:23.093512Z",
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Ni\n0.103544 0.295581 0.680163 Ni\n0.345940 0.699881 0.816585 Ni\n0.300119 0.646059 0.483252 Ni\n0.353941 0.654060 0.149918 Ni\n0.169250 0.314743 0.345658 Ni\n0.221845 0.402219 0.045111 Ni\n0.597781 0.819626 0.711777 Ni\n0.295581 0.192036 0.846829 Ni\n0.314743 0.145493 0.512324 Ni\n0.685257 0.854507 0.012324 Ni\n0.704419 0.807964 0.346829 Ni\n0.402219 0.180374 0.211777 Ni\n0.778155 0.597781 0.545111 Ni\n0.830750 0.685257 0.845658 Ni\n0.646059 0.345940 0.649918 Ni\n0.699881 0.353941 0.983252 Ni\n0.654060 0.300119 0.316585 Ni\n0.896456 0.704419 0.180163 Ni\n0.819626 0.221845 0.878444 Ni\n0.807964 0.103544 0.513496 Ni\n0.854507 0.169250 0.178991 Ni\n0.171716 0.855117 0.813209 P\n0.125817 0.779930 0.512216 P\n0.232879 0.875791 0.146695 P\n0.124209 0.357088 0.813362 P\n0.322216 0.686755 0.007245 P\n0.144883 0.316598 0.479876 P\n0.313245 0.635461 0.673912 P\n0.364539 0.677784 0.340578 P\n0.220070 0.345887 0.178883 P\n0.654113 0.874183 0.845549 P\n0.357088 0.232879 0.980029 P\n0.316598 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{
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{
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{
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O\n0.407246 0.450255 0.330217 O\n0.943014 0.478927 0.448678 O\n0.249599 0.448447 0.445045 O\n0.551906 0.482943 0.444731 O\n0.866285 0.373500 0.831136 O\n0.806903 0.124048 0.840534 O\n0.085301 0.207287 0.827996 O\n0.565905 0.227904 0.949620 O\n0.250196 0.191842 0.949876 O\n0.939976 0.230404 0.945584 O\n0.866274 0.126500 0.668861 O\n0.806899 0.375951 0.659463 O\n0.085299 0.292706 0.671997 O\n0.565896 0.272092 0.550376 O\n0.250191 0.308156 0.550116 O\n0.939965 0.269594 0.554412 O\n0.131035 0.125648 0.169216 O\n0.195429 0.373968 0.160543 O\n0.914568 0.296144 0.172579 O\n0.435432 0.272279 0.050188 O\n0.749505 0.310303 0.050736 O\n0.058948 0.269779 0.055410 O\n0.131021 0.374350 0.330783 O\n0.195420 0.126031 0.339457 O\n0.914559 0.203849 0.327417 O\n0.435428 0.227716 0.449804 O\n0.749498 0.189697 0.449262 O\n0.058936 0.230217 0.444588 O\n0.397074 0.638273 0.826896 O\n0.300508 0.895315 0.841068 O\n0.592757 0.950253 0.830215 O\n0.056991 0.978919 0.948678 O\n0.750403 0.948444 0.945043 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O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
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"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
},
{
"id": "mp-1196424",
"created_at": "2022-09-04T14:48:10.617671Z",
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],
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"density": 4.623972221248022,
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"updated_at": "2021-11-28T01:38:29.796000Z",
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},
{
"id": "mp-1204254",
"created_at": "2022-09-04T14:39:18.514006Z",
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"formula_full": "Cu4 H88 C32 N40 O4",
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"updated_at": "2021-11-28T01:37:58.276000Z",
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},
{
"id": "mp-729560",
"created_at": "2022-09-04T14:47:23.371952Z",
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"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
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"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
}
]
}