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{
"id": "mp-667376",
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"structure_string": "Si56 O112\n1.0\n4.249876 -12.539065 0.000000\n4.249876 12.539065 0.000000\n0.000000 0.000000 29.168315\nSi O\n56 112\ndirect\n0.590686 0.043487 0.607971 Si\n0.171239 0.458005 0.539185 Si\n0.490404 0.144495 0.941707 Si\n0.090686 0.543487 0.892029 Si\n0.081943 0.537793 0.199649 Si\n0.037793 0.581943 0.699649 Si\n0.456513 0.909314 0.892029 Si\n0.385985 0.245707 0.607707 Si\n0.084082 0.295898 0.300230 Si\n0.956513 0.409314 0.607971 Si\n0.254293 0.114015 0.892293 Si\n0.462207 0.918057 0.199649 Si\n0.328761 0.041995 0.039185 Si\n0.918057 0.462207 0.800351 Si\n0.245707 0.385985 0.392293 Si\n0.795898 0.584082 0.800230 Si\n0.885985 0.745707 0.892293 Si\n0.297597 0.346544 0.948570 Si\n0.855505 0.509596 0.941707 Si\n0.009596 0.355505 0.441707 Si\n0.541995 0.828761 0.539185 Si\n0.754293 0.614015 0.607707 Si\n0.543487 0.090686 0.107971 Si\n0.614015 0.754293 0.392293 Si\n0.537793 0.081943 0.800351 Si\n0.043487 0.590686 0.392029 Si\n0.584082 0.795898 0.199770 Si\n0.355505 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O\n0.580804 0.014323 0.081480 O\n0.824328 0.594161 0.917907 O\n0.413385 0.586615 0.396014 O\n0.826425 0.826425 0.500000 O\n0.082376 0.416144 0.310351 O\n0.336580 0.167995 0.050316 O\n0.667995 0.836580 0.550316 O\n0.003193 0.496807 0.250000 O\n0.003035 0.468458 0.661378 O\n",
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"elements": [
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"density": 1.7972785073941469,
"density_atomic": 0.05404139264428783,
"volume": 3108.728176303902,
"volume_molar": 11.14357063230964,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.84700201,
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"band_gap": 5.3897,
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"total_magnetization": 7.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.930000Z",
"spacegroup": 64
},
{
"id": "mp-650984",
"created_at": "2022-09-04T14:45:58.931408Z",
"structure_string": "Ru24 C68 S8 O68\n1.0\n11.456508 0.000000 0.000000\n0.000000 15.067184 0.000000\n0.000000 0.000000 17.823074\nRu C S O\n24 68 8 68\ndirect\n0.955784 0.063264 0.184777 Ru\n0.626390 0.804187 0.105736 Ru\n0.544216 0.936736 0.684777 Ru\n0.373610 0.304187 0.394264 Ru\n0.255492 0.400329 0.897289 Ru\n0.744508 0.900329 0.602711 Ru\n0.959267 0.005399 0.576929 Ru\n0.459267 0.494601 0.423071 Ru\n0.040733 0.505399 0.923071 Ru\n0.722514 0.072054 0.694316 Ru\n0.244508 0.599671 0.397289 Ru\n0.455784 0.436736 0.815223 Ru\n0.755492 0.099671 0.102711 Ru\n0.222514 0.427946 0.305684 Ru\n0.044216 0.563264 0.315223 Ru\n0.022997 0.594894 0.770453 Ru\n0.873610 0.195813 0.605736 Ru\n0.126390 0.695813 0.894264 Ru\n0.540733 0.994601 0.076929 Ru\n0.777486 0.927946 0.194316 Ru\n0.277486 0.572054 0.805684 Ru\n0.522997 0.905106 0.229547 Ru\n0.477003 0.405106 0.270453 Ru\n0.977003 0.094894 0.729547 Ru\n0.296627 0.221078 0.332978 C\n0.939800 0.894269 0.524034 C\n0.447484 0.299884 0.215276 C\n0.868152 0.118620 0.267086 C\n0.348340 0.378624 0.985703 C\n0.988429 0.765149 0.890786 C\n0.256325 0.710167 0.377621 C\n0.325286 0.247140 0.484645 C\n0.464334 0.970162 0.313698 C\n0.982682 0.568384 0.008065 C\n0.796627 0.278922 0.667022 C\n0.884818 0.472658 0.897026 C\n0.052516 0.700116 0.715276 C\n0.010178 0.994913 0.097825 C\n0.399031 0.654457 0.812441 C\n0.017318 0.068384 0.491935 C\n0.743675 0.210167 0.122379 C\n0.793016 0.928409 0.299758 C\n0.511571 0.234851 0.390786 C\n0.563445 0.492822 0.746390 C\n0.482682 0.931616 0.991935 C\n0.706984 0.071591 0.799758 C\n0.560200 0.105731 0.024034 C\n0.964334 0.529838 0.686302 C\n0.600969 0.154457 0.687559 C\n0.453379 0.838076 0.662312 C\n0.439800 0.605731 0.475966 C\n0.989822 0.494913 0.402175 C\n0.535666 0.470162 0.186302 C\n0.674714 0.747140 0.015355 C\n0.756325 0.789833 0.622379 C\n0.384818 0.027342 0.102974 C\n0.011571 0.265149 0.609214 C\n0.489822 0.005087 0.597825 C\n0.035666 0.029838 0.813698 C\n0.510178 0.505087 0.902175 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S\n0.262419 0.426075 0.440622 S\n0.879755 0.955648 0.700094 S\n0.120245 0.455648 0.799906 S\n0.237581 0.573925 0.940622 S\n0.379755 0.544352 0.299906 S\n0.762419 0.073925 0.559378 S\n0.620245 0.044352 0.200094 S\n0.450734 0.044426 0.548038 O\n0.176285 0.652121 0.182204 O\n0.305877 0.566669 0.635603 O\n0.793726 0.291739 0.462949 O\n0.628796 0.525010 0.705039 O\n0.224411 0.153592 0.692781 O\n0.408686 0.687333 0.106178 O\n0.211026 0.954102 0.616043 O\n0.549266 0.544426 0.951962 O\n0.976127 0.794874 0.184143 O\n0.906884 0.135858 0.962913 O\n0.023873 0.294874 0.315857 O\n0.823715 0.152121 0.317796 O\n0.428410 0.008538 0.365087 O\n0.748035 0.663761 0.199930 O\n0.928410 0.491462 0.634913 O\n0.293726 0.208261 0.537051 O\n0.093116 0.635858 0.537087 O\n0.950734 0.455574 0.451962 O\n0.251965 0.163761 0.300070 O\n0.406884 0.364142 0.037087 O\n0.805877 0.933331 0.364397 O\n0.439235 0.236867 0.178519 O\n0.288974 0.045898 0.116043 O\n0.106023 0.225434 0.146740 O\n0.523873 0.205126 0.684143 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O\n0.571590 0.508538 0.134913 O\n0.706274 0.708261 0.962949 O\n0.560765 0.736867 0.321481 O\n0.788974 0.454102 0.883957 O\n0.445205 0.896816 0.938995 O\n0.266761 0.777118 0.639191 O\n0.275589 0.846408 0.192781 O\n0.908686 0.812667 0.893822 O\n0.041372 0.331257 0.011463 O\n",
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"elements": [
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"S",
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],
"chemical_system": "C-O-Ru-S",
"density": 2.4757121890408738,
"density_atomic": 0.05460624544994428,
"volume": 3076.571161699809,
"volume_molar": 11.028300353519624,
"formula_full": "Ru24 C68 S8 O68",
"formula_reduced": "Ru6C17S2O17",
"formula_anonymous": "A2B6C17D17",
"energy": -1304.46378562,
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"updated_at": "2021-11-28T01:37:15.325000Z",
"spacegroup": 19
},
{
"id": "mp-23274",
"created_at": "2022-09-04T14:48:28.933427Z",
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Ta\n0.590468 0.982876 0.957954 Ta\n0.975078 0.517124 0.107592 Ta\n0.107592 0.975078 0.517124 Ta\n0.392408 0.909532 0.867486 Ta\n0.982876 0.524922 0.392408 Ta\n0.590468 0.107592 0.632514 Ta\n0.517124 0.909532 0.542046 Ta\n0.524922 0.392408 0.982876 Ta\n0.632514 0.590468 0.107592 Ta\n0.909532 0.542046 0.517124 Ta\n0.975078 0.957954 0.867485 Ta\n0.867485 0.975078 0.957954 Ta\n0.392408 0.982876 0.524922 Ta\n0.632514 0.542046 0.524922 Ta\n0.107592 0.632514 0.590468 Ta\n0.524922 0.632514 0.542046 Ta\n0.542046 0.517124 0.909532 Ta\n0.542046 0.524922 0.632514 Ta\n0.517124 0.107592 0.975078 Ta\n0.909532 0.867486 0.392408 Ta\n0.957954 0.590468 0.982876 Ta\n0.078669 0.204720 0.184387 Cl\n0.204720 0.520334 0.126051 Cl\n0.894283 0.078669 0.373949 Cl\n0.373949 0.894283 0.078669 Cl\n0.184387 0.605717 0.979666 Cl\n0.979666 0.184387 0.605717 Cl\n0.520334 0.126051 0.204720 Cl\n0.894283 0.315613 0.520334 Cl\n0.373949 0.979666 0.295280 Cl\n0.605717 0.126051 0.421331 Cl\n0.315613 0.520334 0.894283 Cl\n0.295280 0.373949 0.979666 Cl\n0.126051 0.421331 0.605717 Cl\n0.184387 0.078669 0.204720 Cl\n0.204720 0.184387 0.078669 Cl\n0.520334 0.894283 0.315613 Cl\n0.295280 0.421331 0.315613 Cl\n0.979666 0.295280 0.373949 Cl\n0.315613 0.295280 0.421331 Cl\n0.421331 0.605717 0.126051 Cl\n0.421331 0.315613 0.295280 Cl\n0.605717 0.979666 0.184387 Cl\n0.126051 0.204720 0.520334 Cl\n0.078669 0.373949 0.894283 Cl\n0.921331 0.795280 0.815613 Cl\n0.795280 0.479666 0.873949 Cl\n0.105717 0.921331 0.626051 Cl\n0.626051 0.105717 0.921331 Cl\n0.815613 0.394283 0.020334 Cl\n0.020334 0.815613 0.394283 Cl\n0.479666 0.873949 0.795280 Cl\n0.105717 0.684387 0.479666 Cl\n0.626051 0.020334 0.704720 Cl\n0.394283 0.873949 0.578669 Cl\n0.684387 0.479666 0.105717 Cl\n0.704720 0.626051 0.020334 Cl\n0.873949 0.578669 0.394283 Cl\n0.815613 0.921331 0.795280 Cl\n0.795280 0.815613 0.921331 Cl\n0.479666 0.105717 0.684387 Cl\n0.704720 0.578669 0.684387 Cl\n0.020334 0.704720 0.626051 Cl\n0.684387 0.704720 0.578669 Cl\n0.578669 0.394283 0.873949 Cl\n0.578669 0.684387 0.704720 Cl\n0.394283 0.020334 0.815613 Cl\n0.873949 0.795280 0.479666 Cl\n0.921331 0.626051 0.105717 Cl\n0.895453 0.127027 0.985362 Cl\n0.127027 0.641666 0.231574 Cl\n0.910092 0.895453 0.268426 Cl\n0.268426 0.910092 0.895453 Cl\n0.985362 0.589908 0.858334 Cl\n0.858334 0.985362 0.589908 Cl\n0.641666 0.231574 0.127027 Cl\n0.910092 0.514638 0.641666 Cl\n0.268426 0.858334 0.372973 Cl\n0.589908 0.231574 0.604547 Cl\n0.514638 0.641666 0.910092 Cl\n0.372973 0.268426 0.858334 Cl\n0.231574 0.604547 0.589908 Cl\n0.985362 0.895453 0.127027 Cl\n0.127027 0.985362 0.895453 Cl\n0.641666 0.910092 0.514638 Cl\n0.372973 0.604547 0.514638 Cl\n0.858334 0.372973 0.268426 Cl\n0.514638 0.372973 0.604547 Cl\n0.604547 0.589908 0.231574 Cl\n0.604547 0.514638 0.372973 Cl\n0.589908 0.858334 0.985362 Cl\n0.231574 0.127027 0.641666 Cl\n0.895453 0.268426 0.910092 Cl\n0.104547 0.872973 0.014638 Cl\n0.872973 0.358334 0.768426 Cl\n0.089908 0.104547 0.731574 Cl\n0.731574 0.089908 0.104547 Cl\n0.014638 0.410092 0.141666 Cl\n0.141666 0.014638 0.410092 Cl\n0.358334 0.768426 0.872973 Cl\n0.089908 0.485362 0.358334 Cl\n0.731574 0.141666 0.627027 Cl\n0.410092 0.768426 0.395453 Cl\n0.485362 0.358334 0.089908 Cl\n0.627027 0.731574 0.141666 Cl\n0.768426 0.395453 0.410092 Cl\n0.014638 0.104547 0.872973 Cl\n0.872973 0.014638 0.104547 Cl\n0.358334 0.089908 0.485362 Cl\n0.627027 0.395453 0.485362 Cl\n0.141666 0.627027 0.731574 Cl\n0.485362 0.627027 0.395453 Cl\n0.395453 0.410092 0.768426 Cl\n0.395453 0.485362 0.627027 Cl\n0.410092 0.141666 0.014638 Cl\n0.768426 0.872973 0.358334 Cl\n0.104547 0.731574 0.089908 Cl\n0.250000 0.800900 0.699100 Cl\n0.800900 0.601800 0.550900 Cl\n0.550900 0.250000 0.949100 Cl\n0.949100 0.550900 0.250000 Cl\n0.699100 0.949100 0.898200 Cl\n0.898200 0.699100 0.949100 Cl\n0.601800 0.550900 0.800900 Cl\n0.550900 0.800900 0.601800 Cl\n0.949100 0.898200 0.699100 Cl\n0.699100 0.250000 0.800900 Cl\n0.800900 0.699100 0.250000 Cl\n0.250000 0.949100 0.550900 Cl\n0.750000 0.199100 0.300900 Cl\n0.199100 0.398200 0.449100 Cl\n0.449100 0.750000 0.050900 Cl\n0.050900 0.449100 0.750000 Cl\n0.300900 0.050900 0.101800 Cl\n0.101800 0.300900 0.050900 Cl\n0.398200 0.449100 0.199100 Cl\n0.449100 0.199100 0.398200 Cl\n0.050900 0.101800 0.300900 Cl\n0.300900 0.750000 0.199100 Cl\n0.199100 0.300900 0.750000 Cl\n0.750000 0.050900 0.449100 Cl\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
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],
"chemical_system": "Cl-Ta",
"density": 4.802510519130299,
"density_atomic": 0.03754905318091873,
"volume": 4474.14743563687,
"volume_molar": 16.03806287999897,
"formula_full": "Ta48 Cl120",
"formula_reduced": "Ta2Cl5",
"formula_anonymous": "A2B5",
"energy": -1080.5698149,
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:42.020000Z",
"spacegroup": 230
},
{
"id": "mp-650814",
"created_at": "2022-09-04T14:46:24.210542Z",
"structure_string": "Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 C\n0.293398 0.125369 0.769238 C\n0.850684 0.033694 0.938536 C\n0.477984 0.775775 0.610876 C\n0.706602 0.874631 0.230762 C\n0.024160 0.793398 0.668029 C\n0.632892 0.022016 0.797791 C\n0.806726 0.232998 0.585258 C\n0.762274 0.432641 0.736880 C\n0.373864 0.803221 0.840616 C\n0.537395 0.466752 0.340616 C\n0.911987 0.571768 0.434060 C\n0.088013 0.428232 0.565940 C\n0.335101 0.132892 0.110876 C\n0.275166 0.592435 0.620248 C\n0.625369 0.356131 0.831971 C\n0.595158 0.912147 0.561464 C\n0.721468 0.306726 0.073728 C\n0.071768 0.137708 0.659781 C\n0.845081 0.224834 0.817269 C\n0.275775 0.164899 0.297791 C\n0.374631 0.643869 0.168029 C\n0.472187 0.654919 0.879752 C\n0.977927 0.411987 0.840219 C\n0.966752 0.126136 0.929357 C\n0.832244 0.742666 0.424457 C\n0.022073 0.588013 0.159781 C\n0.522016 0.224225 0.389124 C\n0.637708 0.477927 0.065940 C\n0.033248 0.873864 0.070643 C\n0.757334 0.681791 0.089578 C\n0.092213 0.667756 0.410422 C\n0.193274 0.767002 0.414742 C\n0.907565 0.027813 0.682731 C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 C\n0.724225 0.835101 0.702209 C\n0.664899 0.867108 0.889124 C\n0.696779 0.037395 0.570643 C\n0.466306 0.904842 0.816990 C\n0.804239 0.974606 0.236880 C\n0.147740 0.221468 0.914742 C\n0.527813 0.345081 0.120248 C\n0.303221 0.962605 0.429357 C\n0.856131 0.524160 0.730762 C\n0.626136 0.196779 0.159384 C\n0.362292 0.522073 0.934060 C\n0.412147 0.350684 0.316990 C\n0.462605 0.533248 0.659384 C\n0.154919 0.775166 0.182731 C\n0.092435 0.972187 0.317269 C\n0.732998 0.647740 0.426272 C\n0.167756 0.257334 0.575543 C\n0.278532 0.693274 0.926272 C\n0.367108 0.977984 0.202209 C\n0.932641 0.695761 0.670367 C\n0.818209 0.407787 0.075543 C\n0.404842 0.087853 0.438536 C\n0.852260 0.778532 0.085258 C\n0.143869 0.475840 0.269238 C\n0.181791 0.592213 0.924457 C\n0.587853 0.649316 0.683010 C\n0.975840 0.206602 0.331971 C\n0.267002 0.352260 0.573728 C\n0.242666 0.318209 0.910422 C\n0.149316 0.966306 0.061464 C\n0.724834 0.407565 0.379752 C\n0.525394 0.262274 0.829633 C\n0.533694 0.095158 0.183010 C\n0.067359 0.304239 0.329633 C\n0.944883 0.306885 0.542459 O\n0.142745 0.690615 0.143415 O\n0.486717 0.453709 0.606641 O\n0.253997 0.078318 0.031098 O\n0.076070 0.930805 0.950635 O\n0.619923 0.013283 0.466992 O\n0.353313 0.387132 0.639656 O\n0.953709 0.847068 0.966992 O\n0.810337 0.058861 0.274941 O\n0.374565 0.423930 0.354734 O\n0.547220 0.222899 0.468902 O\n0.141094 0.394250 0.239526 O\n0.055117 0.693115 0.457541 O\n0.990934 0.119406 0.561486 O\n0.430805 0.980170 0.854734 O\n0.746003 0.921682 0.968902 O\n0.858906 0.605750 0.760474 O\n0.097576 0.555117 0.862001 O\n0.513283 0.546291 0.393359 O\n0.894250 0.154724 0.253156 O\n0.646687 0.612868 0.360344 O\n0.752524 0.286343 0.139656 O\n0.441139 0.216080 0.751476 O\n0.190615 0.547200 0.547870 O\n0.380594 0.442081 0.871528 O\n0.380077 0.986717 0.533008 O\n0.722899 0.753997 0.675680 O\n0.809385 0.452800 0.452130 O\n0.401568 0.641094 0.246844 O\n0.902424 0.444883 0.137999 O\n0.035396 0.310337 0.251476 O\n0.519830 0.874565 0.450635 O\n0.923930 0.069195 0.049365 O\n0.942081 0.570552 0.061486 O\n0.625435 0.576070 0.645266 O\n0.500670 0.357255 0.047870 O\n0.952800 0.000670 0.643415 O\n0.598432 0.358906 0.753156 O\n0.193115 0.235575 0.637999 O\n0.452780 0.777101 0.531098 O\n0.345276 0.098432 0.739526 O\n0.499330 0.642745 0.952130 O\n0.569195 0.019830 0.145265 O\n0.189663 0.941139 0.725059 O\n0.857255 0.309385 0.856585 O\n0.558861 0.783920 0.248524 O\n0.112868 0.252524 0.966180 O\n0.070552 0.509066 0.628472 O\n0.057919 0.429448 0.938514 O\n0.652932 0.119923 0.106641 O\n0.929448 0.490934 0.371528 O\n0.735575 0.597576 0.042459 O\n0.964604 0.689663 0.748524 O\n0.578318 0.047220 0.824320 O\n0.283920 0.535396 0.225059 O\n0.347068 0.880077 0.893359 O\n0.264425 0.402424 0.957541 O\n0.619406 0.557919 0.128472 O\n0.806885 0.764425 0.362001 O\n0.480170 0.125435 0.549365 O\n0.654724 0.901568 0.260474 O\n0.277101 0.246003 0.324320 O\n0.786343 0.146687 0.533820 O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
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"elements": [
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"Re",
"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
"energy_per_atom": -8.382408876666668,
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"energy_uncorrected": -1358.78069128,
"band_gap": 2.8405,
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"total_magnetization": 0.0003047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
},
{
"id": "mp-1196033",
"created_at": "2022-09-04T14:42:00.442280Z",
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{
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{
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0.302647 O\n0.371085 0.735913 0.407525 O\n0.851481 0.057912 0.001634 O\n0.084281 0.700478 0.449430 O\n0.266947 0.326808 0.802832 O\n0.331958 0.852421 0.171732 O\n0.628915 0.264087 0.907525 O\n0.350100 0.516647 0.346387 O\n0.811830 0.006419 0.680046 O\n0.668042 0.147579 0.671732 O\n0.006419 0.194589 0.846713 O\n0.322335 0.009730 0.383538 O\n0.028216 0.167124 0.510576 O\n0.735913 0.364828 0.574192 O\n0.147579 0.479537 0.838398 O\n0.760969 0.082007 0.255775 O\n0.520463 0.668042 0.505065 O\n0.732133 0.186011 0.347323 O\n0.479537 0.331958 0.005065 O\n0.264087 0.635172 0.074192 O\n0.813989 0.546123 0.013990 O\n0.270432 0.954286 0.086153 O\n0.704146 0.993458 0.135980 O\n0.954286 0.683854 0.252819 O\n0.516647 0.166547 0.513053 O\n0.546123 0.732133 0.180656 O\n0.616198 0.915719 0.782764 O\n0.326808 0.059860 0.969499 O\n0.832876 0.861092 0.177242 O\n0.700478 0.616198 0.616097 O\n0.793569 0.851481 0.834967 O\n0.678961 0.760969 0.089108 O\n0.512666 0.716764 0.858537 O\n0.059860 0.733053 0.136166 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"elements": [
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"updated_at": "2021-11-28T01:38:31.170000Z",
"spacegroup": 170
},
{
"id": "mp-680706",
"created_at": "2022-09-04T14:46:08.885922Z",
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Sn\n0.607047 0.214095 0.186171 Sn\n0.392953 0.607047 0.186171 Sn\n0.125924 0.411320 0.500000 Sn\n0.000000 0.500000 0.739792 Sn\n0.177319 0.822681 0.231693 Sn\n0.354638 0.177319 0.231693 Sn\n0.500000 0.000000 0.260208 Sn\n0.000000 0.161989 0.000000 Sn\n0.285396 0.411320 0.500000 Sn\n0.822681 0.645362 0.231693 Sn\n0.714604 0.125924 0.500000 Sn\n0.161989 0.161989 0.000000 Sn\n0.588680 0.714604 0.500000 Sn\n0.214095 0.607047 0.186171 Sn\n0.854057 0.000000 0.500000 Sn\n0.000000 0.500000 0.260208 Sn\n0.333333 0.666667 0.500000 Sn\n0.607047 0.392953 0.186171 Sn\n0.838011 0.000000 0.000000 Sn\n0.854057 0.854057 0.500000 Sn\n0.822681 0.177319 0.231693 Sn\n0.645362 0.822681 0.768307 Sn\n0.607047 0.392953 0.813829 Sn\n0.145943 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n0.411320 0.285396 0.500000 Sn\n0.500000 0.000000 0.739792 Sn\n0.354638 0.177319 0.768307 Sn\n0.785905 0.392953 0.186171 Sn\n1.000000 0.854057 0.500000 Sn\n1.000000 0.838011 0.000000 Sn\n0.145943 0.145943 0.500000 Sn\n0.392953 0.607047 0.813829 Sn\n0.500000 0.500000 0.739792 Sn\n0.822681 0.177319 0.768307 Sn\n0.125924 0.714604 0.500000 Sn\n0.838011 0.838011 0.000000 Sn\n0.874076 0.285396 0.500000 Sn\n0.392953 0.785905 0.186171 Sn\n0.000000 0.612753 0.000000 Sn\n0.177319 0.354638 0.231693 Sn\n0.000000 0.145943 0.500000 Sn\n0.500000 0.500000 0.260208 Sn\n0.387247 0.000000 0.000000 Sn\n0.645362 0.822681 0.231693 Sn\n0.177319 0.354638 0.768307 Sn\n0.392953 0.785905 0.813829 Sn\n0.214095 0.607047 0.813829 Sn\n0.785905 0.392953 0.813829 Sn\n0.588680 0.874076 0.500000 Sn\n0.714604 0.588680 0.500000 Sn\n0.411320 0.125924 0.500000 Sn\n0.177319 0.822681 0.768307 Sn\n0.387247 0.387247 0.000000 Sn\n0.874076 0.588680 0.500000 Sn\n0.161989 0.000000 0.000000 Sn\n0.285396 0.874076 0.500000 Sn\n0.612753 0.612753 0.000000 Sn\n0.612753 0.000000 0.000000 Sn\n1.000000 0.387247 0.000000 Sn\n0.105767 0.658417 0.778894 Pd\n0.260452 0.739548 0.652819 Pd\n0.739548 0.260452 0.347181 Pd\n0.320715 0.235720 0.000000 Pd\n0.577060 0.000000 0.500000 Pd\n0.447350 0.341583 0.221106 Pd\n0.479096 0.739548 0.652819 Pd\n0.089110 0.544555 0.000000 Pd\n0.544555 0.455445 0.000000 Pd\n0.260452 0.739548 0.347181 Pd\n0.915005 0.679285 0.000000 Pd\n0.824896 0.912448 0.243298 Pd\n0.658417 0.552650 0.221106 Pd\n0.912448 0.087552 0.756702 Pd\n0.894233 0.341583 0.778894 Pd\n0.739548 0.479096 0.347181 Pd\n0.552650 0.658417 0.221106 Pd\n0.084995 0.764280 0.000000 Pd\n0.658417 0.105767 0.221106 Pd\n0.739548 0.479096 0.652819 Pd\n0.679285 0.764280 0.000000 Pd\n0.142114 0.857886 0.500000 Pd\n0.912448 0.824896 0.243298 Pd\n0.260452 0.520904 0.652819 Pd\n0.552650 0.658417 0.778894 Pd\n0.764280 0.679285 0.000000 Pd\n0.894233 0.341583 0.221106 Pd\n0.658417 0.552650 0.778894 Pd\n0.520904 0.260452 0.347181 Pd\n0.087552 0.175104 0.756702 Pd\n0.087552 0.175104 0.243298 Pd\n0.857886 0.715772 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.142114 0.284228 0.500000 Pd\n0.455445 0.910890 0.000000 Pd\n0.824896 0.912448 0.756702 Pd\n0.912448 0.087552 0.243298 Pd\n0.455445 0.544555 0.000000 Pd\n0.260452 0.520904 0.347181 Pd\n0.658417 0.105767 0.778894 Pd\n0.912448 0.824896 0.756702 Pd\n0.175104 0.087552 0.756702 Pd\n0.520904 0.260452 0.652819 Pd\n0.341583 0.894233 0.221106 Pd\n0.577060 0.577060 0.500000 Pd\n0.235720 0.915005 0.000000 Pd\n0.320715 0.084995 0.000000 Pd\n0.000000 0.422940 0.500000 Pd\n0.857886 0.142114 0.500000 Pd\n0.422940 0.422940 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.175104 0.087552 0.243298 Pd\n0.422940 0.000000 0.500000 Pd\n0.715772 0.857886 0.500000 Pd\n0.087552 0.912448 0.243298 Pd\n0.544555 0.089110 0.000000 Pd\n0.341583 0.447350 0.221106 Pd\n0.084995 0.320715 0.000000 Pd\n0.341583 0.894233 0.778894 Pd\n0.764280 0.084995 0.000000 Pd\n0.447350 0.105767 0.221106 Pd\n0.447350 0.341583 0.778894 Pd\n0.284228 0.142114 0.500000 Pd\n0.341583 0.447350 0.778894 Pd\n0.679285 0.915005 0.000000 Pd\n0.447350 0.105767 0.778894 Pd\n0.894233 0.552650 0.778894 Pd\n0.739548 0.260452 0.652819 Pd\n0.105767 0.658417 0.221106 Pd\n0.235720 0.320715 0.000000 Pd\n0.552650 0.894233 0.221106 Pd\n0.087552 0.912448 0.756702 Pd\n0.105767 0.447350 0.221106 Pd\n0.105767 0.447350 0.778894 Pd\n0.915005 0.235720 0.000000 Pd\n0.552650 0.894233 0.778894 Pd\n0.894233 0.552650 0.221106 Pd\n0.000000 0.577060 0.500000 Pd\n0.479096 0.739548 0.347181 Pd\n0.910890 0.455445 0.000000 Pd\n",
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"elements": [
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"Sn",
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],
"chemical_system": "Pd-Sn-Y",
"density": 9.0855395097582,
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"volume": 3323.653886757245,
"volume_molar": 11.913994966412636,
"formula_full": "Y26 Sn62 Pd80",
"formula_reduced": "Y13Sn31Pd40",
"formula_anonymous": "A13B31C40",
"energy": -959.45325004,
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"updated_at": "2021-11-28T01:37:22.443000Z",
"spacegroup": 191
},
{
"id": "mp-653633",
"created_at": "2022-09-04T14:43:18.120425Z",
"structure_string": "K48 Zn24 Cl96\n1.0\n12.614980 7.418799 0.000000\n-12.614980 7.418799 0.000000\n0.000000 0.043214 27.298883\nK Zn Cl\n48 24 96\ndirect\n0.893340 0.330361 0.330242 K\n0.394582 0.831143 0.334386 K\n0.865819 0.931456 0.000744 K\n0.344280 0.912067 0.164851 K\n0.033931 0.194410 0.209375 K\n0.434527 0.871727 0.998547 K\n0.336600 0.399297 0.667711 K\n0.435995 0.377705 0.502268 K\n0.555144 0.211801 0.620280 K\n0.912067 0.344280 0.664851 K\n0.838972 0.899010 0.334751 K\n0.871727 0.434527 0.498547 K\n0.055641 0.734452 0.619431 K\n0.399297 0.336600 0.167711 K\n0.574399 0.745121 0.543349 K\n0.831143 0.394582 0.834386 K\n0.369356 0.931887 0.500412 K\n0.330361 0.893340 0.830242 K\n0.745121 0.574399 0.043349 K\n0.221607 0.541344 0.457495 K\n0.050075 0.213554 0.542733 K\n0.219273 0.063569 0.380774 K\n0.521656 0.191601 0.291206 K\n0.701947 0.525572 0.710309 K\n0.828448 0.892494 0.669941 K\n0.063569 0.219273 0.880774 K\n0.525572 0.701947 0.210309 K\n0.740564 0.077590 0.456316 K\n0.191601 0.521656 0.791206 K\n0.734452 0.055641 0.119431 K\n0.541344 0.221607 0.957495 K\n0.829777 0.395205 0.168316 K\n0.931456 0.865819 0.500744 K\n0.077590 0.740564 0.956316 K\n0.338434 0.408209 0.333709 K\n0.720028 0.545861 0.380135 K\n0.899010 0.838972 0.834751 K\n0.211801 0.555144 0.120280 K\n0.194410 0.033931 0.709375 K\n0.892494 0.828448 0.169941 K\n0.377705 0.435995 0.002268 K\n0.213554 0.050075 0.042733 K\n0.408209 0.338434 0.833709 K\n0.036711 0.702548 0.289786 K\n0.702548 0.036711 0.789786 K\n0.395205 0.829777 0.668316 K\n0.931887 0.369356 0.000412 K\n0.545861 0.720028 0.880135 K\n0.205115 0.040095 0.240547 Zn\n0.705789 0.035230 0.260381 Zn\n0.058934 0.723410 0.096561 Zn\n0.703311 0.537124 0.241783 Zn\n0.713423 0.050144 0.928375 Zn\n0.050272 0.213062 0.071235 Zn\n0.224466 0.055757 0.903931 Zn\n0.731164 0.564829 0.905453 Zn\n0.040095 0.205115 0.740547 Zn\n0.538559 0.213759 0.428865 Zn\n0.055757 0.224466 0.403931 Zn\n0.213062 0.050272 0.571235 Zn\n0.564829 0.731164 0.405453 Zn\n0.200239 0.537732 0.258340 Zn\n0.050144 0.713423 0.428375 Zn\n0.723410 0.058934 0.596561 Zn\n0.213759 0.538559 0.928865 Zn\n0.537124 0.703311 0.741783 Zn\n0.542170 0.716690 0.073430 Zn\n0.716690 0.542170 0.573430 Zn\n0.537732 0.200239 0.758340 Zn\n0.228194 0.561062 0.594753 Zn\n0.561062 0.228194 0.094753 Zn\n0.035230 0.705789 0.760381 Zn\n0.990152 0.535349 0.748142 Cl\n0.829337 0.016129 0.886534 Cl\n0.981659 0.312115 0.442636 Cl\n0.524901 0.348699 0.057736 Cl\n0.186654 0.993037 0.492834 Cl\n0.318592 0.003087 0.613469 Cl\n0.312115 0.981659 0.942636 Cl\n0.443711 0.067861 0.063820 Cl\n0.760443 0.569181 0.824234 Cl\n0.030274 0.494133 0.244116 Cl\n0.188311 0.489002 0.008266 Cl\n0.306683 0.200638 0.277829 Cl\n0.243926 0.564233 0.338578 Cl\n0.843870 0.523270 0.946285 Cl\n0.219403 0.286521 0.437023 Cl\n0.440772 0.559208 0.112955 Cl\n0.931499 0.253705 0.779548 Cl\n0.755644 0.064978 0.339955 Cl\n0.424212 0.242285 0.719467 Cl\n0.221271 0.755858 0.422462 Cl\n0.067861 0.443711 0.563820 Cl\n0.053585 0.439207 0.891191 Cl\n0.958932 0.550815 0.078213 Cl\n0.200638 0.306683 0.777829 Cl\n0.813238 0.192935 0.221741 Cl\n0.222261 0.773978 0.064992 Cl\n0.569181 0.760443 0.324234 Cl\n0.417052 0.737695 0.780081 Cl\n0.505621 0.835003 0.112156 Cl\n0.034089 0.989512 0.255907 Cl\n0.991370 0.686502 0.506765 Cl\n0.563737 0.450227 0.927908 Cl\n0.523270 0.843870 0.446285 Cl\n0.244139 0.559725 0.676953 Cl\n0.050551 0.957043 0.609391 Cl\n0.003087 0.318592 0.113469 Cl\n0.949372 0.555179 0.388842 Cl\n0.766240 0.073760 0.676383 Cl\n0.054594 0.959305 0.928121 Cl\n0.269766 0.711068 0.915616 Cl\n0.991602 0.813119 0.052896 Cl\n0.737695 0.417052 0.280081 Cl\n0.555179 0.949372 0.888842 Cl\n0.755858 0.221271 0.922462 Cl\n0.016129 0.829337 0.386534 Cl\n0.686502 0.991370 0.006765 Cl\n0.993037 0.186654 0.992834 Cl\n0.325059 0.494676 0.888609 Cl\n0.559208 0.440772 0.612955 Cl\n0.242285 0.424212 0.219467 Cl\n0.265604 0.223172 0.580002 Cl\n0.286521 0.219403 0.937023 Cl\n0.562506 0.749306 0.661697 Cl\n0.259722 0.723509 0.570318 Cl\n0.835003 0.505621 0.612156 Cl\n0.223172 0.265604 0.080002 Cl\n0.726142 0.761460 0.431501 Cl\n0.761460 0.726142 0.931501 Cl\n0.064978 0.755644 0.839955 Cl\n0.489002 0.188311 0.508266 Cl\n0.714957 0.768203 0.084056 Cl\n0.812788 0.693337 0.280253 Cl\n0.920664 0.745795 0.720350 Cl\n0.067491 0.248358 0.660341 Cl\n0.490980 0.688479 0.994063 Cl\n0.450227 0.563737 0.427908 Cl\n0.534226 0.497032 0.254722 Cl\n0.957043 0.050551 0.109391 Cl\n0.248358 0.067491 0.160341 Cl\n0.535349 0.990152 0.248142 Cl\n0.304993 0.698048 0.220955 Cl\n0.494133 0.030274 0.744116 Cl\n0.745795 0.920664 0.220350 Cl\n0.723509 0.259722 0.070318 Cl\n0.813119 0.991602 0.552896 Cl\n0.192935 0.813238 0.721741 Cl\n0.698048 0.304993 0.720955 Cl\n0.773978 0.222261 0.564992 Cl\n0.069879 0.256770 0.323266 Cl\n0.439207 0.053585 0.391191 Cl\n0.497032 0.534226 0.754722 Cl\n0.073760 0.766240 0.176383 Cl\n0.253705 0.931499 0.279548 Cl\n0.256770 0.069879 0.823266 Cl\n0.688479 0.490980 0.494063 Cl\n0.749306 0.562506 0.161697 Cl\n0.559725 0.244139 0.176953 Cl\n0.693337 0.812788 0.780253 Cl\n0.564233 0.243926 0.838578 Cl\n0.768203 0.714957 0.584056 Cl\n0.550815 0.958932 0.578213 Cl\n0.989512 0.034089 0.755907 Cl\n0.494676 0.325059 0.388609 Cl\n0.711068 0.269766 0.415616 Cl\n0.348699 0.524901 0.557736 Cl\n0.959305 0.054594 0.428121 Cl\n",
"nsites": 168,
"nelements": 3,
"elements": [
"K",
"Zn",
"Cl"
],
"chemical_system": "Cl-K-Zn",
"density": 2.226107050819779,
"density_atomic": 0.03287866973882686,
"volume": 5109.695779498237,
"volume_molar": 18.316254300545424,
"formula_full": "K48 Zn24 Cl96",
"formula_reduced": "K2ZnCl4",
"formula_anonymous": "AB2C4",
"energy": -596.89455518,
"energy_per_atom": -3.5529437808333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.95055518,
"band_gap": 4.546799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.575000Z",
"spacegroup": 9
},
{
"id": "mp-667374",
"created_at": "2022-09-04T14:47:40.842838Z",
"structure_string": "Na24 Al24 Si24 O96\n1.0\n5.050179 -8.747167 0.000000\n5.050179 8.747167 0.000000\n0.000000 0.000000 25.070055\nNa Al Si O\n24 24 24 96\ndirect\n0.020736 0.564693 0.035735 Na\n0.526513 0.557991 0.530270 Na\n0.442471 0.960463 0.519644 Na\n0.004444 0.014984 0.028018 Na\n0.435307 0.456043 0.369069 Na\n0.517992 0.557529 0.186311 Na\n0.442009 0.968522 0.863603 Na\n0.979264 0.435307 0.535735 Na\n0.031478 0.473487 0.196936 Na\n0.039537 0.482008 0.852978 Na\n0.557991 0.031478 0.363603 Na\n0.968522 0.526513 0.696936 Na\n0.543957 0.979264 0.702402 Na\n0.456043 0.020736 0.202402 Na\n0.995556 0.985016 0.528018 Na\n0.557529 0.039537 0.019644 Na\n0.482008 0.442471 0.686311 Na\n0.960463 0.517992 0.352978 Na\n0.989460 0.004444 0.194684 Na\n0.010540 0.995556 0.694684 Na\n0.014984 0.010540 0.861351 Na\n0.564693 0.543957 0.869069 Na\n0.985016 0.989460 0.361351 Na\n0.473487 0.442009 0.030270 Na\n0.635301 0.880849 0.258504 Al\n0.707936 0.896851 0.928756 Al\n0.771308 0.673228 0.753237 Al\n0.901920 0.228692 0.419904 Al\n0.880849 0.245548 0.091837 Al\n0.644748 0.314266 0.923918 Al\n0.673228 0.901920 0.586571 Al\n0.669517 0.355252 0.590584 Al\n0.098080 0.771308 0.919904 Al\n0.355252 0.685734 0.423918 Al\n0.188915 0.292064 0.595423 Al\n0.292064 0.103149 0.428756 Al\n0.119151 0.754452 0.591837 Al\n0.103149 0.811085 0.262090 Al\n0.685734 0.330483 0.257251 Al\n0.896851 0.188915 0.762090 Al\n0.811085 0.707936 0.095423 Al\n0.228692 0.326772 0.253237 Al\n0.330483 0.644748 0.090584 Al\n0.326772 0.098080 0.086571 Al\n0.245548 0.364699 0.925170 Al\n0.314266 0.669517 0.757251 Al\n0.754452 0.635301 0.425170 Al\n0.364699 0.119151 0.758504 Al\n0.778220 0.644532 0.969192 Si\n0.338442 0.636296 0.629390 Si\n0.297854 0.661558 0.296056 Si\n0.676100 0.912549 0.131809 Si\n0.912549 0.236449 0.965142 Si\n0.696431 0.898467 0.461296 Si\n0.101533 0.797964 0.794629 Si\n0.323900 0.087451 0.631809 Si\n0.303569 0.101533 0.961296 Si\n0.236449 0.323900 0.798475 Si\n0.355468 0.133687 0.302525 Si\n0.363704 0.702146 0.962723 Si\n0.636296 0.297854 0.462723 Si\n0.898467 0.202036 0.294629 Si\n0.661558 0.363704 0.129390 Si\n0.221780 0.355468 0.469192 Si\n0.763551 0.676100 0.298475 Si\n0.133687 0.778220 0.135859 Si\n0.202036 0.303569 0.127963 Si\n0.797964 0.696431 0.627963 Si\n0.644532 0.866313 0.802525 Si\n0.866313 0.221780 0.635859 Si\n0.702146 0.338442 0.796056 Si\n0.087451 0.763551 0.465142 Si\n0.245081 0.972301 0.803208 O\n0.375994 0.698636 0.690745 O\n0.178129 0.622502 0.608428 O\n0.312757 0.035476 0.020129 O\n0.246321 0.303531 0.528417 O\n0.053160 0.341637 0.463746 O\n0.624006 0.301364 0.190745 O\n0.658363 0.711523 0.797079 O\n0.809318 0.842581 0.595297 O\n0.355066 0.534539 0.459676 O\n0.677358 0.375994 0.857412 O\n0.444373 0.821871 0.275095 O\n0.464910 0.145645 0.459870 O\n0.945751 0.808493 0.294079 O\n0.277281 0.312757 0.186796 O\n0.854355 0.319265 0.793204 O\n0.288477 0.946840 0.130413 O\n0.535090 0.854355 0.959870 O\n0.851477 0.314354 0.263073 O\n0.966736 0.809318 0.761964 O\n0.004820 0.756375 0.091576 O\n0.622502 0.444373 0.441762 O\n0.669814 0.960966 0.193851 O\n0.820527 0.355066 0.626343 O\n0.319265 0.464910 0.626537 O\n0.942790 0.246321 0.695083 O\n0.808493 0.862742 0.127412 O\n0.722719 0.687243 0.686796 O\n0.516888 0.248799 0.091377 O\n0.230981 0.741692 0.449367 O\n0.248799 0.731911 0.924710 O\n0.483112 0.751201 0.591377 O\n0.698636 0.322642 0.524079 O\n0.731911 0.483112 0.758044 O\n0.555627 0.178129 0.775095 O\n0.721607 0.058358 0.092157 O\n0.537124 0.851477 0.429739 O\n0.687243 0.964524 0.520129 O\n0.862742 0.054249 0.960745 O\n0.685646 0.537124 0.596406 O\n0.291152 0.330186 0.860518 O\n0.268089 0.516888 0.258044 O\n0.972301 0.727221 0.636542 O\n0.644934 0.465461 0.959676 O\n0.322642 0.624006 0.357412 O\n0.148523 0.685646 0.763073 O\n0.754919 0.027699 0.303208 O\n0.054249 0.191507 0.794079 O\n0.314354 0.462876 0.096406 O\n0.663249 0.721607 0.258823 O\n0.756375 0.751555 0.924910 O\n0.696469 0.942790 0.861750 O\n0.708848 0.669814 0.360518 O\n0.995180 0.243625 0.591576 O\n0.821871 0.377498 0.108428 O\n0.941642 0.663249 0.425490 O\n0.534539 0.179473 0.293010 O\n0.510711 0.769019 0.116034 O\n0.145645 0.680735 0.293204 O\n0.027699 0.272779 0.136542 O\n0.842581 0.033264 0.428630 O\n0.330186 0.039034 0.693851 O\n0.741692 0.510711 0.282701 O\n0.465461 0.820527 0.793010 O\n0.341637 0.288477 0.297079 O\n0.190682 0.157419 0.095297 O\n0.462876 0.148523 0.929739 O\n0.680735 0.535090 0.126537 O\n0.058358 0.336751 0.925490 O\n0.489289 0.230981 0.616034 O\n0.769019 0.258308 0.949367 O\n0.033264 0.190682 0.261964 O\n0.057210 0.753679 0.195083 O\n0.964524 0.277281 0.353463 O\n0.336751 0.278393 0.758823 O\n0.751555 0.995180 0.758243 O\n0.303531 0.057210 0.361750 O\n0.157419 0.966736 0.928630 O\n0.272779 0.245081 0.969875 O\n0.258308 0.489289 0.782701 O\n0.137258 0.945751 0.460745 O\n0.179473 0.644934 0.126343 O\n0.248445 0.004820 0.258243 O\n0.711523 0.053160 0.630413 O\n0.377498 0.555627 0.941762 O\n0.035476 0.722719 0.853463 O\n0.039034 0.708848 0.527185 O\n0.301364 0.677358 0.024079 O\n0.243625 0.248445 0.424910 O\n0.960966 0.291152 0.027185 O\n0.727221 0.754919 0.469875 O\n0.191507 0.137258 0.627412 O\n0.946840 0.658363 0.963746 O\n0.278393 0.941642 0.592157 O\n0.753679 0.696469 0.028417 O\n0.751201 0.268089 0.424710 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.5559689943673964,
"density_atomic": 0.07584899129929608,
"volume": 2214.9272801411553,
"volume_molar": 7.939645151294042,
"formula_full": "Na24 Al24 Si24 O96",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -1254.82347304,
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"band_gap": 4.4334,
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"total_magnetization": 0.0015028,
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"updated_at": "2021-11-28T01:38:20.397000Z",
"spacegroup": 169
},
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 0.169692 0.648090 P\n0.687460 0.830308 0.148090 P\n0.666611 0.786650 0.480084 P\n0.351863 0.127976 0.340290 P\n0.776113 0.648137 0.673623 P\n0.636667 0.326091 0.845453 P\n0.689424 0.363333 0.178786 P\n0.857152 0.687460 0.981423 P\n0.673909 0.310576 0.512119 P\n0.879961 0.666611 0.313418 P\n0.786650 0.120039 0.646751 P\n0.872024 0.223887 0.006957 P\n0.830308 0.142848 0.314757 P\n0.017380 0.700760 0.801308 O\n0.122602 0.974726 0.840808 O\n0.012444 0.678636 0.557500 O\n0.125387 0.932238 0.498184 O\n0.177368 0.991791 0.183238 O\n0.059968 0.727068 0.134639 O\n0.074825 0.678726 0.448753 O\n0.256039 0.921830 0.754733 O\n0.285472 0.963369 0.086743 O\n0.146729 0.626995 0.677920 O\n0.207012 0.711539 0.974156 O\n0.279562 0.831383 0.857251 O\n0.206876 0.646782 0.318733 O\n0.294048 0.811512 0.524247 O\n0.036631 0.322103 0.753410 O\n0.335321 0.851044 0.179377 O\n0.148956 0.484277 0.846044 O\n0.008209 0.185577 0.849905 O\n0.078170 0.334210 0.421399 O\n0.025274 0.147877 0.507475 O\n0.255640 0.635776 0.074384 O\n0.067762 0.193149 0.164851 O\n0.168617 0.448179 0.523918 O\n0.188488 0.482536 0.190914 O\n0.380137 0.744360 0.407717 O\n0.288461 0.495473 0.640822 O\n0.364224 0.619863 0.741051 O\n0.353218 0.560094 0.985399 O\n0.439906 0.793124 0.652066 O\n0.480266 0.853271 0.011253 O\n0.373005 0.519734 0.344586 O\n0.147877 0.122602 0.674142 O\n0.185577 0.177368 0.016572 O\n0.272932 0.332900 0.801305 O\n0.321274 0.396099 0.115419 O\n0.504527 0.792988 0.307489 O\n0.193149 0.125387 0.331517 O\n0.299240 0.316620 0.467975 O\n0.321364 0.333809 0.224167 O\n0.517464 0.705952 0.857580 O\n0.603901 0.925175 0.782086 O\n0.551821 0.720438 0.190584 O\n0.322103 0.285472 0.920077 O\n0.666191 0.987556 0.890833 O\n0.515723 0.664679 0.512710 O\n0.334210 0.256039 0.588066 O\n0.667100 0.940032 0.467972 O\n0.683380 0.982620 0.134641 O\n0.316620 0.017380 0.634641 O\n0.332900 0.059968 0.967972 O\n0.665790 0.743961 0.088066 O\n0.484277 0.335321 0.012710 O\n0.333809 0.012444 0.390833 O\n0.677897 0.714528 0.420077 O\n0.448179 0.279562 0.690584 O\n0.396099 0.074825 0.282086 O\n0.482536 0.294048 0.357580 O\n0.678636 0.666191 0.724167 O\n0.700760 0.683380 0.967975 O\n0.806851 0.874613 0.831517 O\n0.495473 0.207012 0.807489 O\n0.678726 0.603901 0.615419 O\n0.727068 0.667100 0.301305 O\n0.814423 0.822632 0.516572 O\n0.852123 0.877398 0.174142 O\n0.626995 0.480266 0.844586 O\n0.519734 0.146729 0.511253 O\n0.560094 0.206876 0.152066 O\n0.646782 0.439906 0.485399 O\n0.635776 0.380137 0.241051 O\n0.711539 0.504527 0.140822 O\n0.619863 0.255640 0.907717 O\n0.811512 0.517464 0.690914 O\n0.831383 0.551821 0.023918 O\n0.932238 0.806851 0.664851 O\n0.744360 0.364224 0.574384 O\n0.974726 0.852123 0.007475 O\n0.921830 0.665790 0.921399 O\n0.991791 0.814423 0.349905 O\n0.851044 0.515723 0.346044 O\n0.664679 0.148956 0.679377 O\n0.963369 0.677897 0.253410 O\n0.705952 0.188488 0.024247 O\n0.793124 0.353218 0.818733 O\n0.720438 0.168617 0.357251 O\n0.792988 0.288461 0.474156 O\n0.853271 0.373005 0.177920 O\n0.714528 0.036631 0.586743 O\n0.743961 0.078170 0.254733 O\n0.925175 0.321274 0.948753 O\n0.940032 0.272932 0.634639 O\n0.822632 0.008209 0.683238 O\n0.874613 0.067762 0.998184 O\n0.987556 0.321364 0.057500 O\n0.877398 0.025274 0.340808 O\n0.982620 0.299240 0.301308 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2854617227619265,
"density_atomic": 0.08829979685058328,
"volume": 1902.609133793157,
"volume_molar": 6.820107151764325,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1302.8294832499998,
"energy_per_atom": -7.754937400297618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.84548325,
"band_gap": 3.1409,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 120.0001908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
"id": "mp-758918",
"created_at": "2022-09-04T14:40:43.519673Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.976581 -8.619691 0.000000\n4.976581 8.619691 0.000000\n0.000000 0.000000 22.812923\nLi Cu P O\n24 24 24 96\ndirect\n0.024109 0.940721 0.418012 Li\n0.062424 0.553872 0.917012 Li\n0.060977 0.510238 0.253395 Li\n0.019380 0.484286 0.587822 Li\n0.464906 0.980620 0.921156 Li\n0.449261 0.939023 0.586728 Li\n0.059279 0.083387 0.084679 Li\n0.491448 0.937576 0.250346 Li\n0.083387 0.024109 0.251345 Li\n0.446128 0.508552 0.583679 Li\n0.489762 0.550739 0.920062 Li\n0.515714 0.535094 0.254489 Li\n0.484286 0.464906 0.754489 Li\n0.510238 0.449261 0.420062 Li\n0.553872 0.491448 0.083679 Li\n0.916613 0.975891 0.751345 Li\n0.508552 0.062424 0.750346 Li\n0.940721 0.916613 0.584679 Li\n0.550739 0.060977 0.086728 Li\n0.535094 0.019380 0.421156 Li\n0.980620 0.515714 0.087822 Li\n0.939023 0.489762 0.753395 Li\n0.937576 0.446128 0.417012 Li\n0.975891 0.059279 0.918012 Li\n0.144556 0.832309 0.684013 Cu\n0.192969 0.891853 0.009714 Cu\n0.181193 0.783569 0.378880 Cu\n0.108147 0.301115 0.676381 Cu\n0.327693 0.675348 0.815341 Cu\n0.324652 0.652345 0.482008 Cu\n0.347655 0.672307 0.148675 Cu\n0.167691 0.312247 0.350680 Cu\n0.216431 0.397623 0.045547 Cu\n0.602377 0.818807 0.712214 Cu\n0.301115 0.192969 0.843048 Cu\n0.312247 0.144556 0.517347 Cu\n0.687753 0.855444 0.017347 Cu\n0.698885 0.807031 0.343048 Cu\n0.397623 0.181193 0.212214 Cu\n0.783569 0.602377 0.545547 Cu\n0.832309 0.687753 0.850680 Cu\n0.652345 0.327693 0.648675 Cu\n0.675348 0.347655 0.982008 Cu\n0.672307 0.324652 0.315341 Cu\n0.891853 0.698885 0.176381 Cu\n0.818807 0.216431 0.878880 Cu\n0.807031 0.108147 0.509714 Cu\n0.855444 0.167691 0.184013 Cu\n0.176854 0.853197 0.814764 P\n0.127887 0.778934 0.507981 P\n0.225959 0.887737 0.145658 P\n0.112263 0.338222 0.812324 P\n0.328197 0.688471 0.008162 P\n0.146803 0.323657 0.481431 P\n0.311529 0.639726 0.674828 P\n0.360274 0.671803 0.341495 P\n0.221066 0.348953 0.174648 P\n0.651047 0.872113 0.841315 P\n0.338222 0.225959 0.978991 P\n0.323657 0.176854 0.648097 P\n0.676343 0.823146 0.148097 P\n0.661778 0.774041 0.478991 P\n0.348953 0.127887 0.341315 P\n0.778934 0.651047 0.674648 P\n0.639726 0.328197 0.841495 P\n0.688471 0.360274 0.174828 P\n0.853197 0.676343 0.981431 P\n0.671803 0.311529 0.508162 P\n0.887737 0.661778 0.312324 P\n0.774041 0.112263 0.645658 P\n0.872113 0.221066 0.007981 P\n0.823146 0.146803 0.314764 P\n0.014658 0.713399 0.800702 O\n0.152131 0.977057 0.846211 O\n0.017142 0.688022 0.559044 O\n0.131007 0.935590 0.495825 O\n0.197254 0.996679 0.186284 O\n0.075700 0.729672 0.134777 O\n0.067391 0.672913 0.452591 O\n0.268477 0.912718 0.755743 O\n0.287619 0.970165 0.086188 O\n0.154340 0.634014 0.681608 O\n0.208659 0.714381 0.974380 O\n0.277993 0.815780 0.856627 O\n0.211382 0.651727 0.312851 O\n0.293526 0.813583 0.523616 O\n0.029835 0.317454 0.752855 O\n0.353880 0.863147 0.174377 O\n0.136853 0.490733 0.841043 O\n0.003321 0.200574 0.852950 O\n0.087282 0.355759 0.422409 O\n0.022943 0.175073 0.512878 O\n0.250179 0.612225 0.069660 O\n0.064410 0.195417 0.162492 O\n0.184220 0.462213 0.523293 O\n0.186417 0.479943 0.190282 O\n0.362046 0.749821 0.402993 O\n0.285619 0.494277 0.641047 O\n0.387775 0.637954 0.736327 O\n0.348273 0.559654 0.979518 O\n0.440346 0.788618 0.646185 O\n0.479674 0.845660 0.014942 O\n0.365986 0.520326 0.348275 O\n0.175073 0.152131 0.679544 O\n0.200574 0.197254 0.019617 O\n0.270328 0.346028 0.801444 O\n0.327087 0.394478 0.119258 O\n0.505723 0.791341 0.307714 O\n0.195417 0.131007 0.329158 O\n0.286601 0.301259 0.467369 O\n0.311978 0.329120 0.225711 O\n0.520057 0.706474 0.856949 O\n0.605522 0.932609 0.785925 O\n0.537787 0.722007 0.189960 O\n0.317454 0.287619 0.919522 O\n0.670880 0.982858 0.892377 O\n0.509267 0.646120 0.507710 O\n0.355759 0.268477 0.589076 O\n0.653972 0.924300 0.468110 O\n0.698741 0.985342 0.134035 O\n0.301259 0.014658 0.634035 O\n0.346028 0.075700 0.968110 O\n0.644241 0.731523 0.089076 O\n0.490733 0.353880 0.007710 O\n0.329120 0.017142 0.392377 O\n0.682546 0.712381 0.419522 O\n0.462213 0.277993 0.689960 O\n0.394478 0.067391 0.285925 O\n0.479943 0.293526 0.356949 O\n0.688022 0.670880 0.725711 O\n0.713399 0.698741 0.967369 O\n0.804583 0.868993 0.829158 O\n0.494277 0.208659 0.807714 O\n0.672913 0.605522 0.619258 O\n0.729672 0.653972 0.301444 O\n0.799426 0.802746 0.519617 O\n0.824927 0.847869 0.179544 O\n0.634014 0.479674 0.848275 O\n0.520326 0.154340 0.514942 O\n0.559654 0.211382 0.146185 O\n0.651727 0.440346 0.479518 O\n0.612225 0.362046 0.236327 O\n0.714381 0.505723 0.141047 O\n0.637954 0.250179 0.902993 O\n0.813583 0.520057 0.690282 O\n0.815780 0.537787 0.023293 O\n0.935590 0.804583 0.662492 O\n0.749821 0.387775 0.569660 O\n0.977057 0.824927 0.012878 O\n0.912718 0.644241 0.922409 O\n0.996679 0.799426 0.352950 O\n0.863147 0.509267 0.341043 O\n0.646120 0.136853 0.674377 O\n0.970165 0.682546 0.252855 O\n0.706474 0.186417 0.023616 O\n0.788618 0.348273 0.812851 O\n0.722007 0.184220 0.356627 O\n0.791341 0.285619 0.474380 O\n0.845660 0.365986 0.181608 O\n0.712381 0.029835 0.586188 O\n0.731523 0.087282 0.255743 O\n0.932609 0.327087 0.952591 O\n0.924300 0.270328 0.634777 O\n0.802746 0.003321 0.686284 O\n0.868993 0.064410 0.995825 O\n0.982858 0.311978 0.059044 O\n0.847869 0.022943 0.346211 O\n0.985342 0.286601 0.300702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3691112734992785,
"density_atomic": 0.08583720678008969,
"volume": 1957.1932300920157,
"volume_molar": 7.015769717936421,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1106.77156362,
"energy_per_atom": -6.587925973928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1040.81956362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.3982511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.034000Z",
"spacegroup": 170
}
]
}