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{
"id": "mp-1199814",
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"structure_string": "Ni2 H96 C36 S12 N28 O12\n1.0\n-7.040245 -12.194063 0.000000\n7.040245 -12.194063 0.000000\n-0.000000 -8.129375 12.361180\nNi H C S N O\n2 96 36 12 28 12\ndirect\n0.249997 0.250000 0.250003 Ni\n0.749997 0.750000 0.750003 Ni\n0.418169 0.033709 0.179548 H\n0.033709 0.368574 0.179548 H\n0.368574 0.418169 0.179548 H\n0.918169 0.868574 0.679548 H\n0.868574 0.533709 0.679548 H\n0.533709 0.918169 0.679548 H\n0.581831 0.966291 0.820452 H\n0.966291 0.631426 0.820452 H\n0.631426 0.581831 0.820452 H\n0.081831 0.131426 0.320452 H\n0.131426 0.466291 0.320452 H\n0.466291 0.081831 0.320452 H\n0.381042 0.767961 0.357561 H\n0.767961 0.493436 0.357561 H\n0.493436 0.381042 0.357561 H\n0.881042 0.993436 0.857561 H\n0.993436 0.267961 0.857561 H\n0.267961 0.881042 0.857561 H\n0.618958 0.232039 0.642439 H\n0.232039 0.506564 0.642439 H\n0.506564 0.618958 0.642439 H\n0.118958 0.006564 0.142439 H\n0.006564 0.732039 0.142439 H\n0.732039 0.118958 0.142439 H\n0.522879 0.792998 0.199019 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H\n0.911934 0.653703 0.322953 H\n0.653703 0.111409 0.322953 H\n0.285286 0.834663 0.548196 H\n0.834663 0.331855 0.548196 H\n0.331855 0.285286 0.548196 H\n0.785286 0.831855 0.048196 H\n0.831855 0.334663 0.048196 H\n0.334663 0.785286 0.048196 H\n0.714714 0.165337 0.451804 H\n0.165337 0.668145 0.451804 H\n0.668145 0.714714 0.451804 H\n0.214714 0.168145 0.951804 H\n0.168145 0.665337 0.951804 H\n0.665337 0.214714 0.951804 H\n0.285110 0.715160 0.535664 H\n0.715160 0.464066 0.535664 H\n0.464066 0.285110 0.535664 H\n0.785110 0.964066 0.035664 H\n0.964066 0.215160 0.035664 H\n0.215160 0.785110 0.035664 H\n0.714890 0.284840 0.464336 H\n0.284840 0.535934 0.464336 H\n0.535934 0.714890 0.464336 H\n0.214890 0.035934 0.964336 H\n0.035934 0.784840 0.964336 H\n0.784840 0.214890 0.964336 H\n0.172399 0.852672 0.511888 H\n0.852672 0.463040 0.511888 H\n0.463040 0.172399 0.511888 H\n0.672399 0.963040 0.011888 H\n0.963040 0.352672 0.011888 H\n0.352672 0.672399 0.011888 H\n0.827601 0.147328 0.488112 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C\n0.924055 0.308556 0.002214 C\n0.308556 0.765176 0.002214 C\n0.734824 0.191444 0.497786 C\n0.191444 0.575945 0.497786 C\n0.575945 0.734824 0.497786 C\n0.234824 0.075945 0.997786 C\n0.075945 0.691444 0.997786 C\n0.691444 0.234824 0.997786 C\n0.285511 0.046628 0.385057 S\n0.046628 0.282805 0.385057 S\n0.282805 0.285511 0.385057 S\n0.785511 0.782805 0.885057 S\n0.782805 0.546628 0.885057 S\n0.546628 0.785511 0.885057 S\n0.714489 0.953372 0.614943 S\n0.953372 0.717195 0.614943 S\n0.717195 0.714489 0.614943 S\n0.214489 0.217195 0.114943 S\n0.217195 0.453372 0.114943 S\n0.453372 0.214489 0.114943 S\n0.407772 0.955448 0.222871 N\n0.955448 0.413909 0.222871 N\n0.413909 0.407772 0.222871 N\n0.907772 0.913909 0.722871 N\n0.913909 0.455448 0.722871 N\n0.455448 0.907772 0.722871 N\n0.592228 0.044552 0.777129 N\n0.044552 0.586091 0.777129 N\n0.586091 0.592228 0.777129 N\n0.092228 0.086091 0.277129 N\n0.086091 0.544552 0.277129 N\n0.544552 0.092228 0.277129 N\n0.333908 0.835925 0.388746 N\n0.835925 0.441421 0.388746 N\n0.441421 0.333908 0.388746 N\n0.833908 0.941421 0.888746 N\n0.941421 0.335925 0.888746 N\n0.335925 0.833908 0.888746 N\n0.666092 0.164075 0.611254 N\n0.164075 0.558579 0.611254 N\n0.558579 0.666092 0.611254 N\n0.166092 0.058579 0.111254 N\n0.058579 0.664075 0.111254 N\n0.664075 0.166092 0.111254 N\n0.552674 0.552674 0.341977 N\n0.052674 0.052674 0.841977 N\n0.447326 0.447326 0.658023 N\n0.947326 0.947326 0.158023 N\n0.611298 0.598172 0.341716 O\n0.598172 0.448814 0.341716 O\n0.448814 0.611298 0.341716 O\n0.111298 0.948814 0.841716 O\n0.948814 0.098172 0.841716 O\n0.098172 0.111298 0.841716 O\n0.388702 0.401828 0.658284 O\n0.401828 0.551186 0.658284 O\n0.551186 0.388702 0.658284 O\n0.888702 0.051186 0.158284 O\n0.051186 0.901828 0.158284 O\n0.901828 0.888702 0.158284 O\n",
"nsites": 186,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.2639458998183046,
"density_atomic": 0.08763686044363277,
"volume": 2122.3946072284675,
"volume_molar": 6.8716984263412595,
"formula_full": "Ni2 H96 C36 S12 N28 O12",
"formula_reduced": "NiH48C18S6(N7O3)2",
"formula_anonymous": "AB6C6D14E18F48",
"energy": -1061.77155622,
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"energy_uncorrected": -1042.40955622,
"band_gap": 2.7413,
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"total_magnetization": 4.0000012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.285000Z",
"spacegroup": 167
},
{
"id": "mp-1244883",
"created_at": "2022-09-04T14:45:29.236493Z",
"structure_string": "Hf34 O68\n1.0\n10.988637 -0.363057 -0.073223\n-0.356688 10.861292 -0.218284\n-0.089634 -0.226167 11.132822\nHf O\n34 68\ndirect\n0.649092 0.504952 0.010815 Hf\n0.397607 0.398812 0.044289 Hf\n0.642526 0.742766 0.489649 Hf\n0.158298 0.532189 0.406524 Hf\n0.548613 0.017262 0.150913 Hf\n0.659087 0.685092 0.755454 Hf\n0.500229 0.959481 0.658693 Hf\n0.409636 0.698592 0.905974 Hf\n0.906989 0.489673 0.874320 Hf\n0.136678 0.328324 0.625946 Hf\n0.013068 0.029134 0.114748 Hf\n0.071824 0.808984 0.311284 Hf\n0.861337 0.561579 0.286777 Hf\n0.416581 0.220114 0.605564 Hf\n0.986308 0.285640 0.288594 Hf\n0.266907 0.215582 0.295186 Hf\n0.285408 0.915210 0.134639 Hf\n0.693852 0.443082 0.543268 Hf\n0.118954 0.634636 0.071450 Hf\n0.375616 0.753327 0.354666 Hf\n0.660715 0.771539 0.217305 Hf\n0.617878 0.229773 0.816675 Hf\n0.545983 0.334732 0.315498 Hf\n0.202696 0.986595 0.639936 Hf\n0.978100 0.844425 0.843345 Hf\n0.720716 0.940995 0.909088 Hf\n0.695318 0.096394 0.424093 Hf\n0.386903 0.563786 0.644726 Hf\n0.951230 0.617876 0.591637 Hf\n0.966838 0.043872 0.450925 Hf\n0.746995 0.257095 0.114478 Hf\n0.122172 0.323836 0.990170 Hf\n0.300304 0.072059 0.892795 Hf\n0.948119 0.161208 0.782182 Hf\n0.245472 0.490867 0.018734 O\n0.374602 0.353763 0.217136 O\n0.105456 0.850246 0.132983 O\n0.371304 0.084487 0.224979 O\n0.874409 0.995056 0.793083 O\n0.580644 0.330601 0.667849 O\n0.482121 0.578674 0.033700 O\n0.878468 0.484656 0.697355 O\n0.124574 0.991416 0.809735 O\n0.033985 0.670153 0.431293 O\n0.897005 0.167855 0.158045 O\n0.449777 0.845749 0.192220 O\n0.136213 0.280401 0.166237 O\n0.641739 0.947344 0.307315 O\n0.870962 0.187877 0.398161 O\n0.304488 0.669256 0.758098 O\n0.731652 0.611931 0.146335 O\n0.627124 0.036600 0.791741 O\n0.339984 0.931902 0.758086 O\n0.188577 0.043695 0.044619 O\n0.321857 0.388013 0.642354 O\n0.102988 0.508104 0.585358 O\n0.442947 0.154559 0.776931 O\n0.093206 0.925693 0.500062 O\n0.660392 0.115367 0.012622 O\n0.798579 0.244675 0.780851 O\n0.015659 0.464672 0.025353 O\n0.803821 0.979447 0.498424 O\n0.982305 0.669942 0.194543 O\n0.232985 0.175422 0.673743 O\n0.414522 0.997873 0.007118 O\n0.798032 0.787743 0.840839 O\n0.904417 0.933374 0.006694 O\n0.822713 0.378404 0.239826 O\n0.012888 0.171287 0.605481 O\n0.851129 0.497968 0.459495 O\n0.271882 0.750639 0.017153 O\n0.097868 0.129162 0.324283 O\n0.536014 0.355470 0.926111 O\n0.160672 0.338663 0.429189 O\n0.355304 0.036634 0.555837 O\n0.219097 0.645318 0.263383 O\n0.743653 0.567727 0.872316 O\n0.007980 0.665798 0.920192 O\n0.465654 0.827083 0.503241 O\n0.404713 0.262164 0.424448 O\n0.784855 0.377354 0.983511 O\n0.665870 0.283998 0.450963 O\n0.630942 0.834704 0.651637 O\n0.662895 0.888071 0.078126 O\n0.250288 0.879684 0.318405 O\n0.562428 0.802502 0.872516 O\n0.292851 0.258213 0.953185 O\n0.772988 0.669329 0.600507 O\n0.324975 0.609363 0.474290 O\n0.541137 0.691669 0.326958 O\n0.014564 0.766725 0.688329 O\n0.627787 0.171689 0.247926 O\n0.026773 0.468618 0.290160 O\n0.061902 0.348527 0.799494 O\n0.009678 0.172579 0.955630 O\n0.610191 0.488751 0.392774 O\n0.565422 0.593342 0.588216 O\n0.503241 0.575660 0.798837 O\n0.594221 0.378165 0.141988 O\n0.574088 0.095562 0.558529 O\n0.775398 0.729236 0.354277 O\n0.955521 0.941114 0.285326 O\n",
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"elements": [
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"density": 8.957834590335102,
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"volume": 1326.6426887589,
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"formula_full": "Hf34 O68",
"formula_reduced": "HfO2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:36:57.783000Z",
"spacegroup": 1
},
{
"id": "mp-647209",
"created_at": "2022-09-04T14:47:00.146137Z",
"structure_string": "Ga24 P24 O102\n1.0\n0.000000 12.223330 12.223330\n12.223330 0.000000 12.223330\n12.223330 12.223330 0.000000\nGa P O\n24 24 102\ndirect\n0.893028 0.106972 0.272865 Ga\n0.393028 0.772865 0.606972 Ga\n0.272865 0.727135 0.893028 Ga\n0.393028 0.227135 0.772865 Ga\n0.106972 0.272865 0.893028 Ga\n0.272865 0.106972 0.727135 Ga\n0.727135 0.272865 0.106972 Ga\n0.727135 0.893028 0.272865 Ga\n0.227135 0.606972 0.772865 Ga\n0.606972 0.227135 0.393028 Ga\n0.606972 0.772865 0.227135 Ga\n0.772865 0.606972 0.393028 Ga\n0.727135 0.106972 0.893028 Ga\n0.893028 0.727135 0.106972 Ga\n0.772865 0.227135 0.606972 Ga\n0.227135 0.393028 0.606972 Ga\n0.772865 0.393028 0.227135 Ga\n0.393028 0.606972 0.227135 Ga\n0.227135 0.772865 0.393028 Ga\n0.606972 0.393028 0.772865 Ga\n0.893028 0.272865 0.727135 Ga\n0.106972 0.727135 0.272865 Ga\n0.106972 0.893028 0.727135 Ga\n0.272865 0.893028 0.106972 Ga\n0.417471 0.222388 0.582529 P\n0.917471 0.722388 0.277612 P\n0.917471 0.277612 0.082529 P\n0.277612 0.082529 0.917471 P\n0.722388 0.082529 0.277612 P\n0.222388 0.582529 0.417471 P\n0.722388 0.277612 0.917471 P\n0.082529 0.917471 0.277612 P\n0.582529 0.222388 0.777612 P\n0.082529 0.277612 0.722388 P\n0.917471 0.082529 0.722388 P\n0.222388 0.777612 0.582529 P\n0.777612 0.222388 0.417471 P\n0.277612 0.917471 0.722388 P\n0.777612 0.417471 0.582529 P\n0.722388 0.917471 0.082529 P\n0.222388 0.417471 0.777612 P\n0.082529 0.722388 0.917471 P\n0.582529 0.777612 0.417471 P\n0.417471 0.582529 0.777612 P\n0.777612 0.582529 0.222388 P\n0.277612 0.722388 0.082529 P\n0.417471 0.777612 0.222388 P\n0.582529 0.417471 0.222388 P\n0.846693 0.821910 0.282346 O\n0.549051 0.321910 0.782346 O\n0.372802 0.144461 0.627198 O\n0.298669 0.701331 0.997095 O\n0.872802 0.355539 0.127198 O\n0.782346 0.321910 0.346693 O\n0.450949 0.678090 0.217654 O\n0.502905 0.201331 0.497095 O\n0.321910 0.346693 0.782346 O\n0.298669 0.002905 0.701331 O\n0.497095 0.798669 0.502905 O\n0.997095 0.298669 0.701331 O\n0.127198 0.355539 0.644461 O\n0.653307 0.450949 0.217654 O\n0.178090 0.950949 0.717654 O\n0.002905 0.997095 0.701331 O\n0.049051 0.821910 0.846693 O\n0.798669 0.502905 0.497095 O\n0.049051 0.282346 0.821910 O\n0.653307 0.678090 0.450949 O\n0.355539 0.127198 0.872802 O\n0.821910 0.049051 0.282346 O\n0.321910 0.782346 0.549051 O\n0.178090 0.717654 0.153307 O\n0.950949 0.153307 0.717654 O\n0.372802 0.855539 0.144461 O\n0.298669 0.997095 0.002905 O\n0.717654 0.950949 0.153307 O\n0.549051 0.782346 0.346693 O\n0.950949 0.717654 0.178090 O\n0.497095 0.201331 0.798669 O\n0.127198 0.872802 0.355539 O\n0.821910 0.846693 0.049051 O\n0.997095 0.701331 0.002905 O\n0.627198 0.855539 0.372802 O\n0.153307 0.950949 0.178090 O\n0.502905 0.497095 0.798669 O\n0.450949 0.217654 0.653307 O\n0.701331 0.997095 0.298669 O\n0.950949 0.178090 0.153307 O\n0.153307 0.717654 0.950949 O\n0.855539 0.372802 0.627198 O\n0.321910 0.549051 0.346693 O\n0.153307 0.178090 0.717654 O\n0.750000 0.750000 0.250000 O\n0.144461 0.855539 0.627198 O\n0.798669 0.201331 0.502905 O\n0.178090 0.153307 0.950949 O\n0.355539 0.872802 0.644461 O\n0.497095 0.502905 0.201331 O\n0.201331 0.798669 0.497095 O\n0.250000 0.250000 0.750000 O\n0.002905 0.701331 0.298669 O\n0.627198 0.372802 0.144461 O\n0.549051 0.346693 0.321910 O\n0.282346 0.049051 0.846693 O\n0.250000 0.750000 0.750000 O\n0.701331 0.002905 0.997095 O\n0.782346 0.549051 0.321910 O\n0.821910 0.282346 0.846693 O\n0.217654 0.450949 0.678090 O\n0.678090 0.653307 0.217654 O\n0.644461 0.872802 0.127198 O\n0.282346 0.821910 0.049051 O\n0.282346 0.846693 0.821910 O\n0.144461 0.627198 0.372802 O\n0.653307 0.217654 0.678090 O\n0.644461 0.355539 0.872802 O\n0.346693 0.782346 0.321910 O\n0.144461 0.372802 0.855539 O\n0.355539 0.644461 0.127198 O\n0.644461 0.127198 0.355539 O\n0.201331 0.502905 0.798669 O\n0.250000 0.750000 0.250000 O\n0.627198 0.144461 0.855539 O\n0.372802 0.627198 0.855539 O\n0.750000 0.250000 0.250000 O\n0.346693 0.321910 0.549051 O\n0.502905 0.798669 0.201331 O\n0.798669 0.497095 0.201331 O\n0.717654 0.178090 0.950949 O\n0.678090 0.450949 0.653307 O\n0.217654 0.653307 0.450949 O\n0.872802 0.644461 0.355539 O\n0.678090 0.217654 0.450949 O\n0.846693 0.049051 0.821910 O\n0.346693 0.549051 0.782346 O\n0.201331 0.497095 0.502905 O\n0.002905 0.298669 0.997095 O\n0.855539 0.144461 0.372802 O\n0.782346 0.346693 0.549051 O\n0.750000 0.250000 0.750000 O\n0.127198 0.644461 0.872802 O\n0.997095 0.002905 0.298669 O\n0.450949 0.653307 0.678090 O\n0.049051 0.846693 0.282346 O\n0.701331 0.298669 0.002905 O\n0.872802 0.127198 0.644461 O\n0.717654 0.153307 0.178090 O\n0.217654 0.678090 0.653307 O\n0.846693 0.282346 0.049051 O\n0.855539 0.627198 0.144461 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-O-P",
"density": 1.8406105840947002,
"density_atomic": 0.04106696924490005,
"volume": 3652.570490544001,
"volume_molar": 14.66419575325215,
"formula_full": "Ga24 P24 O102",
"formula_reduced": "Ga4P4O17",
"formula_anonymous": "A4B4C17",
"energy": -1061.47032862,
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"energy_uncorrected": -991.39632862,
"band_gap": 4.6331,
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"total_magnetization": 11.0080934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.159000Z",
"spacegroup": 226
},
{
"id": "mp-561009",
"created_at": "2022-09-04T14:42:25.627087Z",
"structure_string": "K16 U16 W8 O80\n1.0\n29.136468 0.000000 0.000000\n0.000000 8.373141 0.000000\n0.000000 6.214916 9.001962\nK U W O\n16 16 8 80\ndirect\n0.395267 0.983809 0.499502 K\n0.122192 0.983876 0.604883 K\n0.250607 0.959660 0.967096 K\n0.481739 0.950983 0.827306 K\n0.377808 0.983876 0.104883 K\n0.749393 0.040340 0.032904 K\n0.895267 0.016191 0.000498 K\n0.750607 0.040340 0.532904 K\n0.604733 0.016191 0.500498 K\n0.018261 0.950983 0.327306 K\n0.249393 0.959660 0.467096 K\n0.518261 0.049017 0.172694 K\n0.877808 0.016124 0.395117 K\n0.981739 0.049017 0.672694 K\n0.622192 0.016124 0.895117 K\n0.104733 0.983809 0.999502 K\n0.168437 0.456578 0.212528 U\n0.097695 0.517382 0.576165 U\n0.432486 0.500203 0.468161 U\n0.067514 0.500203 0.968161 U\n0.331563 0.456578 0.712528 U\n0.402305 0.517382 0.076165 U\n0.314248 0.467216 0.353665 U\n0.597695 0.482618 0.923835 U\n0.185752 0.467216 0.853665 U\n0.668437 0.543422 0.287472 U\n0.932486 0.499797 0.031839 U\n0.685752 0.532784 0.646335 U\n0.831563 0.543422 0.787472 U\n0.902305 0.482618 0.423835 U\n0.814248 0.532784 0.146335 U\n0.567514 0.499797 0.531839 U\n0.710181 0.630683 0.956657 W\n0.210181 0.369317 0.543343 W\n0.789819 0.630683 0.456657 W\n0.533002 0.579125 0.186816 W\n0.289819 0.369317 0.043343 W\n0.466998 0.420875 0.813184 W\n0.966998 0.579125 0.686816 W\n0.033002 0.420875 0.313184 W\n0.587332 0.748463 0.808526 O\n0.833961 0.810540 0.675990 O\n0.319578 0.472627 0.141008 O\n0.411166 0.484796 0.692020 O\n0.819578 0.527373 0.358992 O\n0.527141 0.425757 0.875691 O\n0.563633 0.768322 0.430219 O\n0.109389 0.511966 0.784489 O\n0.679443 0.800396 0.535037 O\n0.088834 0.484796 0.192020 O\n0.067493 0.769604 0.864799 O\n0.972859 0.425757 0.375691 O\n0.290786 0.115192 0.177487 O\n0.357102 0.487601 0.510288 O\n0.734655 0.596272 0.136947 O\n0.152546 0.435651 0.435542 O\n0.005873 0.476320 0.130183 O\n0.680422 0.527373 0.858992 O\n0.994127 0.523680 0.869817 O\n0.265345 0.403728 0.863053 O\n0.494127 0.476320 0.630183 O\n0.234655 0.403728 0.363053 O\n0.180422 0.472627 0.641008 O\n0.436367 0.231678 0.569781 O\n0.944047 0.427858 0.625069 O\n0.166039 0.189460 0.324010 O\n0.890611 0.488034 0.215511 O\n0.063633 0.231678 0.069781 O\n0.505873 0.523680 0.369817 O\n0.347454 0.435651 0.935542 O\n0.196630 0.731134 0.730089 O\n0.709214 0.884808 0.822513 O\n0.675105 0.277121 0.389654 O\n0.652546 0.564349 0.064458 O\n0.324895 0.722879 0.610346 O\n0.320557 0.199604 0.464963 O\n0.333961 0.189460 0.824010 O\n0.055953 0.572142 0.374931 O\n0.412668 0.251537 0.191474 O\n0.044205 0.167365 0.444709 O\n0.588834 0.515204 0.307980 O\n0.432507 0.769604 0.364799 O\n0.567493 0.230396 0.635201 O\n0.765345 0.596272 0.636947 O\n0.231633 0.455867 0.060886 O\n0.666039 0.810540 0.175990 O\n0.444047 0.572142 0.874931 O\n0.857102 0.512399 0.989712 O\n0.544205 0.832635 0.055291 O\n0.790786 0.884808 0.322513 O\n0.108064 0.780763 0.459976 O\n0.847454 0.564349 0.564458 O\n0.391936 0.780763 0.959976 O\n0.891936 0.219237 0.540024 O\n0.303370 0.731134 0.230089 O\n0.142898 0.487601 0.010288 O\n0.455795 0.167365 0.944709 O\n0.609389 0.488034 0.715511 O\n0.955795 0.832635 0.555291 O\n0.820557 0.800396 0.035037 O\n0.175105 0.722879 0.110346 O\n0.696630 0.268866 0.769911 O\n0.608064 0.219237 0.040024 O\n0.555953 0.427858 0.125069 O\n0.027141 0.574243 0.624309 O\n0.768367 0.544133 0.939114 O\n0.642898 0.512399 0.489712 O\n0.731633 0.544133 0.439114 O\n0.803370 0.268866 0.269911 O\n0.209214 0.115192 0.677487 O\n0.911166 0.515204 0.807980 O\n0.390611 0.511966 0.284489 O\n0.472859 0.574243 0.124309 O\n0.936367 0.768322 0.930219 O\n0.179443 0.199604 0.964963 O\n0.912668 0.748463 0.308526 O\n0.824895 0.277121 0.889654 O\n0.087332 0.251537 0.691474 O\n0.268367 0.455867 0.560886 O\n0.932507 0.230396 0.135201 O\n",
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"elements": [
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"W",
"O"
],
"chemical_system": "K-O-U-W",
"density": 5.43244948801416,
"density_atomic": 0.05464101546880562,
"volume": 2196.1524501408217,
"volume_molar": 11.021282654305757,
"formula_full": "K16 U16 W8 O80",
"formula_reduced": "K2U2WO10",
"formula_anonymous": "AB2C2D10",
"energy": -1061.35951713,
"energy_per_atom": -8.84466264275,
"energy_above_hull": null,
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"energy_uncorrected": -970.89551713,
"band_gap": 1.7198000000000002,
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"updated_at": "2021-11-28T01:35:48.918000Z",
"spacegroup": 14
},
{
"id": "mp-1020060",
"created_at": "2022-09-04T14:47:37.229888Z",
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"elements": [
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"formula_full": "Li8 B8 S32 O112",
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"updated_at": "2021-11-28T01:38:16.393000Z",
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},
{
"id": "mp-728793",
"created_at": "2022-09-04T14:46:09.629406Z",
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"elements": [
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"formula_full": "Mn2 H60 C16 N52 O36",
"formula_reduced": "MnH30C8(N13O9)2",
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},
{
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"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.2876445,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.266000Z",
"spacegroup": 14
},
{
"id": "mp-1213624",
"created_at": "2022-09-04T14:41:33.743676Z",
"structure_string": "Ga16 Mo24 O96\n1.0\n0.000000 -9.393374 0.000000\n-15.192121 0.000000 5.256648\n-0.043739 0.000000 -16.057564\nGa Mo O\n16 24 96\ndirect\n0.530823 0.816505 0.936925 Ga\n0.469177 0.183495 0.063075 Ga\n0.030823 0.183495 0.563075 Ga\n0.969177 0.816505 0.436925 Ga\n0.968440 0.928016 0.814257 Ga\n0.031560 0.071984 0.185743 Ga\n0.468440 0.071984 0.685743 Ga\n0.531560 0.928016 0.314257 Ga\n0.534244 0.440012 0.817393 Ga\n0.465756 0.559988 0.182607 Ga\n0.034244 0.559988 0.682607 Ga\n0.965756 0.440012 0.317393 Ga\n0.972490 0.315282 0.931578 Ga\n0.027510 0.684718 0.068422 Ga\n0.472490 0.684718 0.568422 Ga\n0.527510 0.315282 0.431578 Ga\n0.249764 0.989412 0.987688 Mo\n0.750236 0.010588 0.012312 Mo\n0.749764 0.010588 0.512312 Mo\n0.250236 0.989412 0.487688 Mo\n0.617010 0.235908 0.876623 Mo\n0.382990 0.764092 0.123377 Mo\n0.117010 0.764092 0.623377 Mo\n0.882990 0.235908 0.376623 Mo\n0.749204 0.513178 0.512410 Mo\n0.250796 0.486822 0.487590 Mo\n0.249204 0.486822 0.987590 Mo\n0.750796 0.513178 0.012410 Mo\n0.877605 0.370666 0.725104 Mo\n0.122395 0.629334 0.274896 Mo\n0.377605 0.629334 0.774896 Mo\n0.622395 0.370666 0.225104 Mo\n0.873777 0.723128 0.871079 Mo\n0.126223 0.276872 0.128921 Mo\n0.373777 0.276872 0.628921 Mo\n0.626223 0.723128 0.371079 Mo\n0.615169 0.879523 0.733139 Mo\n0.384831 0.120477 0.266861 Mo\n0.115169 0.120477 0.766861 Mo\n0.884831 0.879523 0.233139 Mo\n0.377885 0.903220 0.970206 O\n0.622115 0.096780 0.029794 O\n0.877885 0.096780 0.529794 O\n0.122115 0.903220 0.470206 O\n0.597810 0.147863 0.774324 O\n0.402190 0.852137 0.225676 O\n0.097810 0.852137 0.725676 O\n0.902190 0.147863 0.274324 O\n0.002642 0.781203 0.541318 O\n0.997358 0.218797 0.458682 O\n0.502642 0.218797 0.958682 O\n0.497358 0.781203 0.041318 O\n0.679453 0.507284 0.906783 O\n0.320547 0.492716 0.093217 O\n0.179453 0.492716 0.593217 O\n0.820547 0.507284 0.406783 O\n0.568375 0.338074 0.862572 O\n0.431625 0.661926 0.137428 O\n0.068375 0.661926 0.637428 O\n0.931625 0.338074 0.362572 O\n0.837447 0.997931 0.909865 O\n0.162553 0.002069 0.090135 O\n0.337447 0.002069 0.590135 O\n0.662553 0.997931 0.409865 O\n0.887637 0.517204 0.590318 O\n0.112363 0.482796 0.409682 O\n0.387637 0.482796 0.909682 O\n0.612363 0.517204 0.090318 O\n0.584626 0.785171 0.638631 O\n0.415374 0.214829 0.361369 O\n0.084626 0.214829 0.861369 O\n0.915374 0.785171 0.138631 O\n0.566241 0.857259 0.831333 O\n0.433759 0.142741 0.168667 O\n0.066241 0.142741 0.668667 O\n0.933759 0.857259 0.331333 O\n0.992848 0.457636 0.718932 O\n0.007152 0.542364 0.281068 O\n0.492848 0.542364 0.781068 O\n0.507152 0.457636 0.218932 O\n0.396625 0.724851 0.870819 O\n0.603375 0.275149 0.129181 O\n0.896625 0.275149 0.629181 O\n0.103375 0.724851 0.370819 O\n0.834031 0.908813 0.507145 O\n0.165969 0.091187 0.492855 O\n0.334031 0.091187 0.992855 O\n0.665969 0.908813 0.007145 O\n0.800091 0.240808 0.909874 O\n0.199909 0.759192 0.090126 O\n0.300091 0.759192 0.590126 O\n0.699909 0.240808 0.409874 O\n0.513945 0.971595 0.725645 O\n0.486055 0.028405 0.274355 O\n0.013945 0.028405 0.774355 O\n0.986055 0.971595 0.225645 O\n0.897439 0.632662 0.770474 O\n0.102561 0.367338 0.229526 O\n0.397439 0.367338 0.729526 O\n0.602561 0.632662 0.270474 O\n0.686933 0.730641 0.897149 O\n0.313067 0.269359 0.102851 O\n0.186933 0.269359 0.602851 O\n0.813067 0.730641 0.397149 O\n0.926563 0.342906 0.819758 O\n0.073437 0.657094 0.180242 O\n0.426563 0.657094 0.680242 O\n0.573437 0.342906 0.319758 O\n0.859000 0.417879 0.000195 O\n0.140999 0.582121 0.999805 O\n0.359001 0.582121 0.499805 O\n0.641000 0.417879 0.500195 O\n0.976397 0.710590 0.960281 O\n0.023603 0.289410 0.039719 O\n0.476397 0.289410 0.539719 O\n0.523603 0.710590 0.460281 O\n0.925894 0.822537 0.852957 O\n0.074106 0.177463 0.147043 O\n0.425894 0.177463 0.647043 O\n0.574106 0.822537 0.352957 O\n0.692030 0.400992 0.731656 O\n0.307970 0.599008 0.268344 O\n0.192030 0.599008 0.768344 O\n0.807970 0.400992 0.231656 O\n0.644354 0.610560 0.552695 O\n0.355646 0.389440 0.447305 O\n0.144354 0.389440 0.947305 O\n0.855646 0.610560 0.052695 O\n0.123427 0.962347 0.899813 O\n0.876573 0.037653 0.100187 O\n0.623427 0.037653 0.600187 O\n0.376573 0.962347 0.399813 O\n0.803256 0.900724 0.734982 O\n0.196744 0.099276 0.265018 O\n0.303256 0.099276 0.765018 O\n0.696744 0.900724 0.234982 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Ga",
"Mo",
"O"
],
"chemical_system": "Ga-Mo-O",
"density": 3.5865959727218626,
"density_atomic": 0.059293910506488336,
"volume": 2293.658806415171,
"volume_molar": 10.156423667386584,
"formula_full": "Ga16 Mo24 O96",
"formula_reduced": "Ga2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1060.20331728,
"energy_per_atom": -7.795612627058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -917.40331728,
"band_gap": 3.6665,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0050324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.003000Z",
"spacegroup": 14
}
]
}