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{
"id": "mp-1233744",
"created_at": "2022-09-04T14:48:11.326905Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.796590 0.036544 0.025791\n4.461606 7.581257 0.025793\n4.461606 2.563518 7.134735\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.743405 0.743405 0.743405 Mg\n0.149767 0.149767 0.149766 Fe\n0.353084 0.353084 0.353084 Fe\n0.625373 0.625374 0.625373 Fe\n0.014931 0.014935 0.014935 Ni\n0.492474 0.492472 0.492473 Ni\n0.873845 0.873845 0.873845 Sb\n0.052584 0.747270 0.444717 P\n0.444718 0.052584 0.747270 P\n0.747270 0.444718 0.052584 P\n0.253622 0.534663 0.961422 P\n0.534663 0.961422 0.253622 P\n0.961423 0.253622 0.534663 P\n0.098118 0.342783 0.483540 O\n0.342783 0.483539 0.098118 O\n0.072686 0.913521 0.255926 O\n0.483540 0.098118 0.342783 O\n0.997483 0.794496 0.620433 O\n0.245107 0.586726 0.431116 O\n0.255926 0.072686 0.913521 O\n0.431116 0.245107 0.586727 O\n0.145563 0.408080 0.029080 O\n0.586727 0.431115 0.245108 O\n0.105027 0.745487 0.956748 O\n0.408080 0.029079 0.145563 O\n0.620434 0.997483 0.794496 O\n0.913521 0.255927 0.072686 O\n0.391202 0.545511 0.758736 O\n0.794495 0.620434 0.997483 O\n0.545511 0.758736 0.391202 O\n0.745487 0.956748 0.105027 O\n0.758736 0.391202 0.545510 O\n0.029080 0.145563 0.408080 O\n0.491988 0.884115 0.699367 O\n0.956748 0.105027 0.745487 O\n0.699367 0.491989 0.884115 O\n0.884115 0.699368 0.491989 O\n",
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"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-1234391",
"created_at": "2022-09-04T14:46:22.514068Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.175448 0.414712 0.201788\n4.201210 -7.341919 -0.003904\n4.274726 -2.420797 -7.040742\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.653066 0.172034 0.427828 Mg\n0.061277 0.628473 0.664243 V\n0.442047 0.844403 0.853427 V\n0.949191 0.354612 0.340555 V\n0.524453 0.163671 0.139856 Co\n0.946272 0.012221 0.008421 Sn\n0.470401 0.634106 0.489555 Sn\n0.255723 0.246614 0.540088 P\n0.242552 0.958823 0.253585 P\n0.250692 0.539077 0.958696 P\n0.758143 0.455912 0.031601 P\n0.759026 0.026380 0.742868 P\n0.758687 0.740558 0.473424 P\n0.075669 0.121565 0.279124 O\n0.079647 0.508689 0.104646 O\n0.107182 0.284611 0.482186 O\n0.278739 0.058760 0.707312 O\n0.431852 0.246804 0.377790 O\n0.214725 0.411991 0.605391 O\n0.301928 0.958345 0.056300 O\n0.207316 0.766706 0.408237 O\n0.613951 0.638190 0.987227 O\n0.228553 0.623340 0.755796 O\n0.736579 0.285036 0.023930 O\n0.611578 0.007322 0.715148 O\n0.392532 0.960981 0.295149 O\n0.281131 0.693297 0.976300 O\n0.753636 0.388605 0.239930 O\n0.406088 0.362213 0.959800 O\n0.782727 0.215370 0.578374 O\n0.719474 0.027983 0.938504 O\n0.792330 0.615578 0.370380 O\n0.572828 0.750380 0.617023 O\n0.758373 0.949955 0.326693 O\n0.894657 0.661559 0.566735 O\n0.939885 0.473149 0.904496 O\n0.925662 0.861136 0.713445 O\n",
"nsites": 37,
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"elements": [
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],
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"density_atomic": 0.07539379280872113,
"volume": 490.7565811667197,
"volume_molar": 7.9875816504928405,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1180947",
"created_at": "2022-09-04T14:46:22.573059Z",
"structure_string": "K2 Tb2 Ru2 C12 N12 O8\n1.0\n3.627269 -6.636072 0.000000\n3.627269 6.636072 0.000000\n0.000000 0.000000 14.282466\nK Tb Ru C N O\n2 2 2 12 12 8\ndirect\n0.518634 0.481366 0.250000 K\n0.481366 0.518634 0.750000 K\n0.830917 0.169083 0.250000 Tb\n0.169083 0.830917 0.750000 Tb\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.628450 0.371550 0.078007 C\n0.371550 0.628450 0.921993 C\n0.628450 0.371550 0.421993 C\n0.371550 0.628450 0.578007 C\n0.248660 0.365428 0.413329 C\n0.365428 0.248660 0.586671 C\n0.248660 0.365428 0.086671 C\n0.365428 0.248660 0.913329 C\n0.751340 0.634572 0.586671 C\n0.634572 0.751340 0.413329 C\n0.751340 0.634572 0.913329 C\n0.634572 0.751340 0.086671 C\n0.695223 0.304777 0.132840 N\n0.304777 0.695223 0.867160 N\n0.695223 0.304777 0.367160 N\n0.304777 0.695223 0.632840 N\n0.117383 0.299528 0.355163 N\n0.299528 0.117383 0.644837 N\n0.117383 0.299528 0.144837 N\n0.299528 0.117383 0.855163 N\n0.882617 0.700472 0.644837 N\n0.700472 0.882617 0.355163 N\n0.882617 0.700472 0.855163 N\n0.700472 0.882617 0.144837 N\n0.349048 0.933463 0.250000 O\n0.933463 0.349048 0.750000 O\n0.650952 0.066537 0.750000 O\n0.066537 0.650952 0.250000 O\n0.182874 0.817126 0.321966 O\n0.817126 0.182874 0.678034 O\n0.182874 0.817126 0.178034 O\n0.817126 0.182874 0.821966 O\n",
"nsites": 38,
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"elements": [
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"Ru",
"C",
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"O"
],
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"density": 2.5077606882588026,
"density_atomic": 0.05526619288583233,
"volume": 687.5812864204262,
"volume_molar": 10.896608659909692,
"formula_full": "K2 Tb2 Ru2 C12 N12 O8",
"formula_reduced": "KTbRuC6(N3O2)2",
"formula_anonymous": "ABCD4E6F6",
"energy": -288.941825,
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"updated_at": "2021-11-28T01:37:30.700000Z",
"spacegroup": 63
},
{
"id": "mp-1173755",
"created_at": "2022-09-04T14:39:20.919241Z",
"structure_string": "Na8 Al6 Si6 B2 O24 F8\n1.0\n8.970146 0.000000 0.000000\n-0.068472 9.149688 0.000000\n-0.043810 -0.195754 9.436015\nNa Al Si B O F\n8 6 6 2 24 8\ndirect\n0.776982 0.754937 0.770829 Na\n0.255233 0.746146 0.260235 Na\n0.274139 0.719743 0.696375 Na\n0.707564 0.696974 0.249190 Na\n0.284487 0.294540 0.294669 Na\n0.720715 0.292763 0.713903 Na\n0.237133 0.244518 0.727675 Na\n0.759741 0.254207 0.229061 Na\n0.236529 0.001093 0.484879 Al\n0.728312 0.996799 0.492818 Al\n0.491590 0.746576 0.972650 Al\n0.026949 0.489667 0.721772 Al\n0.021960 0.511969 0.260273 Al\n0.492640 0.253985 0.004622 Al\n0.491013 0.988526 0.234486 Si\n0.484971 0.012209 0.742799 Si\n0.977769 0.749622 0.505171 Si\n0.757226 0.499708 0.977831 Si\n0.236981 0.496662 0.989666 Si\n0.984482 0.249516 0.470389 Si\n0.979417 0.057469 0.974818 B\n0.516146 0.539428 0.519988 B\n0.628878 0.945026 0.338431 O\n0.337342 0.977272 0.643539 O\n0.457747 0.843894 0.132301 O\n0.522741 0.863892 0.829380 O\n0.125283 0.845754 0.461612 O\n0.830245 0.846075 0.545997 O\n0.015865 0.670517 0.655303 O\n0.932365 0.647340 0.367256 O\n0.339332 0.631455 0.927673 O\n0.659699 0.650984 0.991970 O\n0.129662 0.572907 0.110636 O\n0.852803 0.513222 0.832161 O\n0.127740 0.421514 0.871324 O\n0.867515 0.492866 0.119184 O\n0.341541 0.366572 0.054641 O\n0.658600 0.347926 0.959764 O\n0.000841 0.329164 0.317453 O\n0.947381 0.351274 0.609660 O\n0.141725 0.165705 0.503786 O\n0.841128 0.142131 0.445074 O\n0.529573 0.136456 0.147036 O\n0.446149 0.152827 0.846944 O\n0.340431 0.017948 0.328490 O\n0.626041 0.057666 0.642956 O\n0.550978 0.599613 0.646613 F\n0.527719 0.395807 0.504078 F\n0.203622 0.526026 0.354325 F\n0.479428 0.630442 0.418281 F\n0.638961 0.461131 0.245913 F\n0.226789 0.478056 0.636375 F\n0.851729 0.001873 0.019323 F\n0.020879 0.034728 0.841131 F\n",
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],
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"formula_full": "Na8 Al6 Si6 B2 O24 F8",
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"spacegroup": 1
},
{
"id": "mp-553914",
"created_at": "2022-09-04T14:41:19.265583Z",
"structure_string": "K2 Cd2 Cu14 Se4 Cl18 O16\n1.0\n4.437242 -7.685529 0.000000\n4.437242 7.685529 0.000000\n0.000000 0.000000 15.763237\nK Cd Cu Se Cl O\n2 2 14 4 18 16\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.904765 0.452383 0.092163 Cu\n0.547617 0.095235 0.407837 Cu\n0.095235 0.547617 0.592163 Cu\n0.452383 0.547617 0.592163 Cu\n0.547617 0.452383 0.407837 Cu\n0.452383 0.904765 0.592163 Cu\n0.452383 0.904765 0.907837 Cu\n0.452383 0.547617 0.907837 Cu\n0.904765 0.452383 0.407837 Cu\n0.095235 0.547617 0.907837 Cu\n0.547617 0.095235 0.092163 Cu\n0.547617 0.452383 0.092163 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.598582 Se\n0.333333 0.666667 0.098582 Se\n0.666667 0.333333 0.901418 Se\n0.333333 0.666667 0.401418 Se\n0.509064 0.018128 0.250000 Cl\n0.277613 0.138807 0.399171 Cl\n0.722387 0.861193 0.899171 Cl\n0.509064 0.490936 0.250000 Cl\n0.138807 0.861193 0.899171 Cl\n0.138807 0.277613 0.899171 Cl\n0.861193 0.722387 0.100829 Cl\n0.018128 0.509064 0.750000 Cl\n0.861193 0.722387 0.399171 Cl\n0.490936 0.509064 0.750000 Cl\n0.981872 0.490936 0.250000 Cl\n0.138807 0.277613 0.600829 Cl\n0.722387 0.861193 0.600829 Cl\n0.490936 0.981872 0.750000 Cl\n0.277613 0.138807 0.100829 Cl\n0.138807 0.861193 0.600829 Cl\n0.861193 0.138807 0.399171 Cl\n0.861193 0.138807 0.100829 Cl\n0.567802 0.135604 0.545067 O\n0.666667 0.333333 0.128084 O\n0.864396 0.432198 0.545067 O\n0.567802 0.432198 0.954933 O\n0.333333 0.666667 0.628084 O\n0.567802 0.135604 0.954933 O\n0.135604 0.567802 0.454933 O\n0.135604 0.567802 0.045067 O\n0.432198 0.567802 0.045067 O\n0.333333 0.666667 0.871916 O\n0.432198 0.864396 0.045067 O\n0.567802 0.432198 0.545067 O\n0.864396 0.432198 0.954933 O\n0.666667 0.333333 0.371916 O\n0.432198 0.567802 0.454933 O\n0.432198 0.864396 0.454933 O\n",
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],
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"volume": 1075.1332212005952,
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"formula_full": "K2 Cd2 Cu14 Se4 Cl18 O16",
"formula_reduced": "KCdCu7Se2Cl9O8",
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"spacegroup": 194
},
{
"id": "mp-1198862",
"created_at": "2022-09-04T14:46:23.546026Z",
"structure_string": "Zn2 H20 C4 S6 N12 O8\n1.0\n6.612487 0.000000 0.000000\n-1.315977 7.187070 0.000000\n-0.770572 -0.488736 12.448316\nZn H C S N O\n2 20 4 6 12 8\ndirect\n0.157698 0.291227 0.725617 Zn\n0.842302 0.708773 0.274383 Zn\n0.404980 0.098042 0.852072 H\n0.595020 0.901958 0.147928 H\n0.504549 0.326075 0.853360 H\n0.495451 0.673925 0.146640 H\n0.384172 0.242805 0.024566 H\n0.615828 0.757195 0.975434 H\n0.131711 0.302367 0.127246 H\n0.868289 0.697633 0.872754 H\n0.871547 0.260306 0.076277 H\n0.128453 0.739694 0.923723 H\n0.404571 0.085425 0.625383 H\n0.595429 0.914575 0.374617 H\n0.517485 0.309976 0.633857 H\n0.482515 0.690024 0.366143 H\n0.412171 0.220671 0.447665 H\n0.587829 0.779329 0.552335 H\n0.188078 0.291621 0.321447 H\n0.811922 0.708379 0.678553 H\n0.934910 0.301835 0.348576 H\n0.065090 0.698165 0.651424 H\n0.085012 0.249546 0.964845 C\n0.914988 0.750454 0.035155 C\n0.118739 0.254463 0.478083 C\n0.881261 0.745537 0.521917 C\n0.912041 0.215353 0.855464 S\n0.087959 0.784647 0.144536 S\n0.933833 0.249061 0.568108 S\n0.066167 0.750939 0.431892 S\n0.444999 0.710475 0.765983 S\n0.555001 0.289525 0.234017 S\n0.370804 0.230235 0.857213 N\n0.629196 0.769765 0.142787 N\n0.290034 0.257866 0.956782 N\n0.709966 0.742134 0.043218 N\n0.381402 0.219890 0.614693 N\n0.618598 0.780110 0.385307 N\n0.317763 0.245691 0.507473 N\n0.682237 0.754309 0.492527 N\n0.024160 0.268613 0.063708 N\n0.975840 0.731387 0.936292 N\n0.072475 0.265972 0.373524 N\n0.927525 0.734028 0.626476 N\n0.245575 0.576838 0.736549 O\n0.754425 0.423162 0.263451 O\n0.477468 0.847726 0.680259 O\n0.522532 0.152274 0.319741 O\n0.426126 0.804791 0.871672 O\n0.573874 0.195209 0.128328 O\n0.617885 0.603482 0.774373 O\n0.382115 0.396518 0.225627 O\n",
"nsites": 52,
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"formula_full": "Zn2 H20 C4 S6 N12 O8",
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},
{
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"band_gap": 2.9502,
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"updated_at": "2021-11-28T01:36:30.459000Z",
"spacegroup": 15
},
{
"id": "mp-693432",
"created_at": "2022-09-04T14:44:20.959276Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.216979 0.000000 0.000000\n0.000000 11.196859 0.000000\n0.000000 8.868533 11.855580\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.134513 0.582438 0.432304 Ti\n0.134513 0.417562 0.067696 Ti\n0.865487 0.582438 0.932304 Ti\n0.865487 0.417562 0.567696 Ti\n0.150520 0.963011 0.949857 H\n0.150520 0.036989 0.550143 H\n0.849480 0.963011 0.449857 H\n0.849480 0.036989 0.050143 H\n0.077248 0.000000 0.250000 C\n0.922752 0.000000 0.750000 C\n0.664093 0.000935 0.368402 Se\n0.664093 0.999065 0.131598 Se\n0.638639 0.197445 0.152279 Se\n0.638639 0.802555 0.347721 Se\n0.361361 0.197445 0.652279 Se\n0.361361 0.802555 0.847721 Se\n0.335907 0.000935 0.868402 Se\n0.335907 0.999065 0.631598 Se\n0.594061 0.623172 0.281077 Cl\n0.594061 0.376828 0.218923 Cl\n0.693459 0.651740 0.949562 Cl\n0.693459 0.348260 0.550438 Cl\n0.635076 0.028974 0.804948 Cl\n0.635076 0.971026 0.695052 Cl\n0.367645 0.834410 0.077097 Cl\n0.367645 0.165590 0.422903 Cl\n0.804770 0.575360 0.599540 Cl\n0.804770 0.424640 0.900460 Cl\n0.745481 0.282127 0.351768 Cl\n0.745481 0.717873 0.148232 Cl\n0.925612 0.420376 0.118136 Cl\n0.925612 0.579624 0.381864 Cl\n0.901499 0.180170 0.477396 Cl\n0.901499 0.819830 0.022604 Cl\n0.098501 0.180170 0.977396 Cl\n0.098501 0.819830 0.522604 Cl\n0.074388 0.420376 0.618136 Cl\n0.074388 0.579624 0.881864 Cl\n0.254519 0.282127 0.851768 Cl\n0.254519 0.717873 0.648232 Cl\n0.195230 0.575360 0.099540 Cl\n0.195230 0.424640 0.400460 Cl\n0.632355 0.834410 0.577097 Cl\n0.632355 0.165590 0.922903 Cl\n0.364924 0.028974 0.304948 Cl\n0.364924 0.971026 0.195052 Cl\n0.306541 0.651740 0.449562 Cl\n0.306541 0.348260 0.050438 Cl\n0.405939 0.623172 0.781077 Cl\n0.405939 0.376828 0.718923 Cl\n0.076558 0.125058 0.217979 O\n0.076558 0.874942 0.282021 O\n0.173746 0.983031 0.877400 O\n0.173746 0.016969 0.622600 O\n0.854945 0.500000 0.750000 O\n0.145055 0.500000 0.250000 O\n0.826254 0.983031 0.377400 O\n0.826254 0.016969 0.122600 O\n0.923442 0.125058 0.717979 O\n0.923442 0.874942 0.782021 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 2.392882579204777,
"density_atomic": 0.04029547957620211,
"volume": 1489.0007671092487,
"volume_molar": 14.944953685466457,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -258.56633632,
"energy_per_atom": -4.309438938666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.04833632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.179000Z",
"spacegroup": 13
},
{
"id": "mp-1233087",
"created_at": "2022-09-04T14:44:14.666043Z",
"structure_string": "Sr2 Ca1 Zn2 Sn2 P4 O16\n1.0\n6.105255 -0.535484 -1.670257\n-1.978970 7.378019 -2.254814\n-1.129985 0.109688 9.552014\nSr Ca Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.255223 0.630904 0.950405 Sr\n0.744777 0.369096 0.049595 Sr\n0.000000 0.000000 0.000000 Ca\n0.157817 0.248403 0.579323 Zn\n0.842183 0.751597 0.420677 Zn\n0.524613 0.820077 0.515361 Sn\n0.475387 0.179923 0.484639 Sn\n0.321437 0.415228 0.206089 P\n0.678563 0.584772 0.793911 P\n0.737752 0.032920 0.262453 P\n0.262248 0.967080 0.737547 P\n0.881823 0.667804 0.973333 O\n0.562995 0.526315 0.206641 O\n0.653208 0.753937 0.746199 O\n0.091452 0.078331 0.692844 O\n0.437005 0.473685 0.793359 O\n0.189301 0.797134 0.576468 O\n0.810699 0.202866 0.423532 O\n0.212532 0.890324 0.859362 O\n0.346792 0.246063 0.253801 O\n0.787468 0.109676 0.140638 O\n0.118177 0.332195 0.026667 O\n0.237519 0.544667 0.305014 O\n0.762481 0.455333 0.694986 O\n0.468272 0.911262 0.198775 O\n0.908548 0.921669 0.307156 O\n0.531728 0.088738 0.801225 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Ca",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sn-Sr-Zn",
"density": 3.9334171804328637,
"density_atomic": 0.06638337842062443,
"volume": 406.7283202870473,
"volume_molar": 9.07175998461838,
"formula_full": "Sr2 Ca1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2CaZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -187.21569023,
"energy_per_atom": -6.933914452962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -176.22369023,
"band_gap": 0.5824999999999996,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:28.652000Z",
"spacegroup": 2
}
]
}