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{
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{
"id": "mp-1080255",
"created_at": "2022-09-04T14:45:35.709920Z",
"structure_string": "Ce4 Se8\n1.0\n8.164880 0.000000 0.000000\n-2.614452 11.525569 0.000000\n-2.554114 -5.513238 10.151610\nCe Se\n4 8\ndirect\n0.564715 0.469268 0.854427 Ce\n0.181697 0.364958 0.430604 Ce\n0.179784 0.717737 0.837589 Ce\n0.553443 0.228645 0.129637 Ce\n0.678097 0.350158 0.996368 Se\n0.178011 0.609170 0.585679 Se\n0.386927 0.627268 0.967904 Se\n0.303128 0.986707 0.952226 Se\n0.391789 0.375075 0.280906 Se\n0.835246 0.203424 0.278468 Se\n0.336900 0.291635 0.605856 Se\n0.841471 0.631104 0.837396 Se\n",
"nsites": 12,
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"elements": [
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"density": 2.072195415879205,
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"volume": 955.316120209093,
"volume_molar": 47.94206788496866,
"formula_full": "Ce4 Se8",
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"spacegroup": 1
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{
"id": "mp-677028",
"created_at": "2022-09-04T14:45:35.653656Z",
"structure_string": "Rb2 Bi2 F6\n1.0\n5.026896 0.000000 0.000000\n-0.595147 5.127248 0.000000\n-0.394585 -0.999520 8.605673\nRb Bi F\n2 2 6\ndirect\n0.495251 0.492772 0.251819 Rb\n0.012805 0.014546 0.498949 Rb\n0.897272 0.991297 0.999079 Bi\n0.601004 0.510627 0.749554 Bi\n0.831230 0.508564 0.537201 F\n0.520541 0.194048 0.958734 F\n0.968052 0.292408 0.792252 F\n0.037770 0.656908 0.121051 F\n0.682284 0.999519 0.218897 F\n0.460682 0.834705 0.620927 F\n",
"nsites": 10,
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"elements": [
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"Bi",
"F"
],
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"density_atomic": 0.04508488182624351,
"volume": 221.80384188517687,
"volume_molar": 13.357339569413188,
"formula_full": "Rb2 Bi2 F6",
"formula_reduced": "RbBiF3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:01.904000Z",
"spacegroup": 1
},
{
"id": "mp-1074856",
"created_at": "2022-09-04T14:45:35.518062Z",
"structure_string": "Mg14 Si8\n1.0\n5.379307 0.000000 0.000000\n-0.389354 6.050589 0.000000\n-2.259112 -2.467374 13.420391\nMg Si\n14 8\ndirect\n0.312062 0.960631 0.202953 Mg\n0.222651 0.503585 0.266807 Mg\n0.925503 0.892154 0.362164 Mg\n0.731520 0.334185 0.333210 Mg\n0.985715 0.500296 0.038333 Mg\n0.230722 0.905323 0.579812 Mg\n0.165759 0.352996 0.837177 Mg\n0.393112 0.432695 0.656894 Mg\n0.481180 0.249030 0.049361 Mg\n0.480907 0.734776 0.010141 Mg\n0.979021 0.976389 0.980854 Mg\n0.317798 0.871418 0.805934 Mg\n0.822191 0.225938 0.548547 Mg\n0.658860 0.684960 0.512116 Mg\n0.672786 0.213853 0.863983 Si\n0.807799 0.019189 0.166376 Si\n0.714132 0.612861 0.189499 Si\n0.909322 0.619951 0.695665 Si\n0.707293 0.598290 0.843314 Si\n0.434183 0.967960 0.402224 Si\n0.268173 0.331862 0.448781 Si\n0.775650 0.004210 0.702125 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.147697108126066,
"density_atomic": 0.05036554384744494,
"volume": 436.8065609821876,
"volume_molar": 11.956866341482991,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -64.09455905,
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"updated_at": "2021-11-28T01:37:07.482000Z",
"spacegroup": 1
},
{
"id": "mp-1245262",
"created_at": "2022-09-04T14:45:35.899558Z",
"structure_string": "Al40 O60\n1.0\n10.362665 -0.005877 -0.014421\n-0.004938 10.746782 -0.111795\n-0.015235 -0.112200 9.996910\nAl O\n40 60\ndirect\n0.895809 0.232687 0.598074 Al\n0.775000 0.671297 0.295943 Al\n0.300393 0.429473 0.252889 Al\n0.193051 0.455133 0.899686 Al\n0.499484 0.716965 0.592406 Al\n0.039388 0.312852 0.127569 Al\n0.335583 0.012060 0.831809 Al\n0.252203 0.698365 0.114891 Al\n0.044709 0.886188 0.777380 Al\n0.985647 0.831696 0.205185 Al\n0.926249 0.361298 0.887623 Al\n0.332145 0.726637 0.379680 Al\n0.007316 0.606400 0.074875 Al\n0.365409 0.467137 0.642075 Al\n0.933606 0.163178 0.333361 Al\n0.611033 0.280293 0.571656 Al\n0.261057 0.760522 0.678044 Al\n0.669012 0.054773 0.152890 Al\n0.597767 0.408932 0.828717 Al\n0.547568 0.320345 0.094681 Al\n0.500478 0.615710 0.181568 Al\n0.128826 0.937490 0.486020 Al\n0.230350 0.152810 0.318503 Al\n0.588874 0.873955 0.361228 Al\n0.744044 0.521798 0.021383 Al\n0.022014 0.579877 0.678924 Al\n0.757450 0.768402 0.713075 Al\n0.289969 0.194962 0.600761 Al\n0.892504 0.061529 0.022822 Al\n0.578206 0.015297 0.593883 Al\n0.855521 0.936425 0.496345 Al\n0.491801 0.168095 0.350521 Al\n0.094805 0.174194 0.864788 Al\n0.393264 0.944463 0.157271 Al\n0.614229 0.126332 0.846690 Al\n0.764440 0.532490 0.570680 Al\n0.035007 0.400314 0.406163 Al\n0.509541 0.692237 0.896406 Al\n0.806847 0.794748 0.963893 Al\n0.735433 0.383454 0.308818 Al\n0.942320 0.221659 0.003152 O\n0.716028 0.063366 0.972302 O\n0.364344 0.057226 0.283316 O\n0.862463 0.634376 0.668282 O\n0.658003 0.776723 0.873320 O\n0.111874 0.708933 0.735796 O\n0.695006 0.396000 0.136068 O\n0.130456 0.406493 0.256645 O\n0.298122 0.825336 0.234118 O\n0.729112 0.910013 0.620300 O\n0.269233 0.352560 0.574023 O\n0.247790 0.149354 0.769638 O\n0.643779 0.647510 0.624802 O\n0.968422 0.238880 0.757410 O\n0.854299 0.102932 0.481759 O\n0.031048 0.021294 0.902481 O\n0.447367 0.447214 0.155361 O\n0.328473 0.494451 0.809511 O\n0.010651 0.924547 0.351708 O\n0.547886 0.273144 0.918682 O\n0.207200 0.086472 0.484725 O\n0.042318 0.469938 0.808607 O\n0.366893 0.614306 0.546592 O\n0.897368 0.332070 0.297601 O\n0.028354 0.524391 0.514494 O\n0.568377 0.919565 0.182946 O\n0.177285 0.560882 0.036643 O\n0.001806 0.923269 0.604209 O\n0.095369 0.765973 0.087129 O\n0.082671 0.165425 0.228461 O\n0.779359 0.364274 0.583401 O\n0.870938 0.895942 0.088608 O\n0.459674 0.169853 0.546381 O\n0.298755 0.597332 0.268518 O\n0.533565 0.406540 0.663927 O\n0.025584 0.255972 0.482875 O\n0.860788 0.641984 0.982856 O\n0.948608 0.446164 0.058584 O\n0.582082 0.544186 0.927765 O\n0.223457 0.908594 0.754240 O\n0.759733 0.822099 0.375260 O\n0.672548 0.635725 0.155259 O\n0.886338 0.836181 0.817963 O\n0.611546 0.300770 0.394264 O\n0.160520 0.304968 0.974487 O\n0.497415 0.024984 0.766894 O\n0.342068 0.281711 0.317489 O\n0.607431 0.039794 0.407043 O\n0.828498 0.098900 0.202246 O\n0.748225 0.535598 0.392149 O\n0.508098 0.713201 0.337914 O\n0.935811 0.672188 0.238455 O\n0.417873 0.698725 0.047492 O\n0.676785 0.163220 0.682902 O\n0.352286 0.988842 0.999581 O\n0.497997 0.867606 0.525087 O\n0.233774 0.807035 0.501924 O\n0.766030 0.412476 0.868394 O\n0.555768 0.177582 0.174823 O\n0.420771 0.742185 0.754303 O\n",
"nsites": 100,
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"elements": [
"Al",
"O"
],
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"density": 3.0419385015836458,
"density_atomic": 0.08983303440872771,
"volume": 1113.1762458898363,
"volume_molar": 6.703704043436965,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -773.33581039,
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"energy_above_hull": null,
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"band_gap": 4.0581,
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"updated_at": "2021-11-28T01:37:09.897000Z",
"spacegroup": 1
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{
"id": "mp-763192",
"created_at": "2022-09-04T14:45:35.664563Z",
"structure_string": "V6 O3 F15\n1.0\n5.277819 0.000000 0.000000\n0.000886 5.468733 0.000000\n-2.620950 -2.144924 11.167972\nV O F\n6 3 15\ndirect\n0.167937 0.168595 0.337393 V\n0.353110 0.342524 0.685329 V\n0.496372 0.506506 0.012558 V\n0.665379 0.666447 0.332381 V\n0.997411 0.997781 0.995658 V\n0.835998 0.825708 0.651204 V\n0.494803 0.414788 0.831402 O\n0.833994 0.754667 0.505119 O\n0.497955 0.579128 0.159524 O\n0.820860 0.912174 0.824696 F\n0.616024 0.119233 0.635296 F\n0.517076 0.617241 0.635753 F\n0.163430 0.255006 0.508798 F\n0.815098 0.709648 0.027355 F\n0.149321 0.048487 0.699138 F\n0.955246 0.450114 0.302733 F\n0.283054 0.781917 0.963316 F\n0.713836 0.213899 0.028735 F\n0.180838 0.286452 0.964500 F\n0.846109 0.950563 0.301413 F\n0.048527 0.548868 0.698685 F\n0.487457 0.385453 0.367536 F\n0.376701 0.881594 0.365573 F\n0.183466 0.083203 0.165906 F\n",
"nsites": 24,
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"elements": [
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],
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"volume": 322.3409852358738,
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"formula_full": "V6 O3 F15",
"formula_reduced": "V2OF5",
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"energy": -170.9809084,
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{
"id": "mp-1233193",
"created_at": "2022-09-04T14:45:35.739746Z",
"structure_string": "Ca1 Tl4 Ni4 O12\n1.0\n5.868386 0.001497 -0.276924\n-0.002187 6.253787 0.099949\n-0.406638 0.155016 7.380066\nCa Tl Ni O\n1 4 4 12\ndirect\n0.964734 0.293617 0.617472 Ca\n0.446003 0.538176 0.233375 Tl\n0.081397 0.847921 0.765341 Tl\n0.475281 0.417274 0.755033 Tl\n0.101818 0.059148 0.224713 Tl\n0.574932 0.017147 0.019852 Ni\n0.556435 0.998654 0.511689 Ni\n0.933168 0.665456 0.381571 Ni\n0.940421 0.499495 0.027595 Ni\n0.677572 0.482262 0.460519 O\n0.668942 0.331858 0.054599 O\n0.283330 0.118753 0.527036 O\n0.860226 0.943917 0.488217 O\n0.852786 0.804507 0.121750 O\n0.456986 0.920828 0.265155 O\n0.219057 0.113237 0.926287 O\n0.658851 0.086590 0.750894 O\n0.825903 0.570119 0.795834 O\n0.245195 0.592900 0.973017 O\n0.074000 0.413721 0.258721 O\n0.202964 0.605849 0.582997 O\n",
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"formula_full": "Ca1 Tl4 Ni4 O12",
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{
"id": "mp-849294",
"created_at": "2022-09-04T14:45:35.833085Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.590949 0.000000 0.000000\n0.021297 5.711308 0.000000\n0.111325 0.026813 10.360447\nMn O F\n8 8 8\ndirect\n0.029722 0.166612 0.616445 Mn\n0.002593 0.847783 0.364151 Mn\n0.003213 0.149954 0.113274 Mn\n0.038383 0.862356 0.864384 Mn\n0.500890 0.345128 0.884015 Mn\n0.507355 0.344994 0.387382 Mn\n0.511529 0.647666 0.138893 Mn\n0.494726 0.638502 0.632047 Mn\n0.220480 0.112162 0.452503 O\n0.225782 0.114914 0.952416 O\n0.216335 0.882166 0.201204 O\n0.235967 0.893054 0.702142 O\n0.285588 0.404155 0.727692 O\n0.719636 0.376977 0.045624 O\n0.718305 0.614550 0.298206 O\n0.726814 0.383345 0.545386 O\n0.255337 0.376051 0.229066 F\n0.239465 0.609592 0.467779 F\n0.269934 0.619735 0.979096 F\n0.759007 0.620892 0.803753 F\n0.751423 0.114101 0.271222 F\n0.764539 0.875932 0.016401 F\n0.772731 0.128986 0.774706 F\n0.750243 0.870391 0.532217 F\n",
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"density": 4.398001531095752,
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"formula_full": "Mn8 O8 F8",
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{
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{
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}