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"results": [
{
"id": "mp-555612",
"created_at": "2022-09-04T14:47:24.682604Z",
"structure_string": "Sb8 Ir2 C10 Cl2 O10 F44\n1.0\n12.831144 0.000000 0.000000\n0.000000 9.888489 0.000000\n0.000000 3.074675 10.332344\nSb Ir C Cl O F\n8 2 10 2 10 44\ndirect\n0.622193 0.259091 0.967656 Sb\n0.366833 0.241200 0.508432 Sb\n0.866833 0.758800 0.491568 Sb\n0.682463 0.831447 0.769411 Sb\n0.182463 0.168553 0.230589 Sb\n0.122193 0.740909 0.032344 Sb\n0.282916 0.651644 0.744115 Sb\n0.782916 0.348356 0.255885 Sb\n0.488873 0.741451 0.246227 Ir\n0.988873 0.258549 0.753773 Ir\n0.965939 0.415206 0.831785 C\n0.136555 0.230729 0.817851 C\n0.465939 0.584794 0.168215 C\n0.344471 0.730781 0.320158 C\n0.439419 0.884639 0.084717 C\n0.636555 0.769271 0.182149 C\n0.939419 0.115361 0.915283 C\n0.844471 0.269219 0.679842 C\n0.040040 0.386129 0.584578 C\n0.540040 0.613871 0.415422 C\n0.012342 0.072063 0.659085 Cl\n0.512342 0.927937 0.340915 Cl\n0.567668 0.544123 0.512344 O\n0.454170 0.497277 0.120420 O\n0.764909 0.270054 0.634011 O\n0.264909 0.729946 0.365989 O\n0.719934 0.785672 0.146425 O\n0.412081 0.966956 0.994318 O\n0.067668 0.455877 0.487656 O\n0.954170 0.502723 0.879580 O\n0.912081 0.033044 0.005682 O\n0.219934 0.214328 0.853575 O\n0.774661 0.957054 0.822242 F\n0.491099 0.239232 0.413545 F\n0.262903 0.701608 0.097412 F\n0.762903 0.298392 0.902588 F\n0.085139 0.550751 0.110120 F\n0.170184 0.922611 0.933516 F\n0.729876 0.751843 0.423010 F\n0.670184 0.077389 0.066484 F\n0.218256 0.812589 0.632956 F\n0.928464 0.684748 0.365480 F\n0.381423 0.050285 0.605031 F\n0.229876 0.248157 0.576990 F\n0.104548 0.287425 0.306051 F\n0.718256 0.187411 0.367044 F\n0.604548 0.712575 0.693949 F\n0.585139 0.449249 0.889880 F\n0.870777 0.236327 0.183569 F\n0.881423 0.949715 0.394969 F\n0.992286 0.779303 0.945527 F\n0.794983 0.837424 0.627252 F\n0.375276 0.632170 0.612202 F\n0.621955 0.991295 0.651268 F\n0.260151 0.324045 0.129631 F\n0.670933 0.330763 0.120068 F\n0.492286 0.220697 0.054473 F\n0.875276 0.367830 0.387798 F\n0.176839 0.533647 0.700944 F\n0.842784 0.571424 0.605434 F\n0.083428 0.806988 0.173903 F\n0.121955 0.008705 0.348732 F\n0.294983 0.162576 0.372748 F\n0.583428 0.193012 0.826097 F\n0.760151 0.675955 0.870369 F\n0.829907 0.512084 0.129501 F\n0.587801 0.820875 0.909703 F\n0.991099 0.760768 0.586455 F\n0.274661 0.042946 0.177758 F\n0.342784 0.428576 0.394566 F\n0.370777 0.763673 0.816431 F\n0.428464 0.315252 0.634520 F\n0.170933 0.669237 0.879932 F\n0.676839 0.466353 0.299056 F\n0.087801 0.179125 0.090297 F\n0.329907 0.487916 0.870499 F\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Sb",
"Ir",
"C",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-Ir-O-Sb",
"density": 3.2241825553085355,
"density_atomic": 0.05797215191956603,
"volume": 1310.9742778816778,
"volume_molar": 10.387988992293183,
"formula_full": "Sb8 Ir2 C10 Cl2 O10 F44",
"formula_reduced": "Sb4IrC5ClO5F22",
"formula_anonymous": "ABC4D5E5F22",
"energy": -441.78125962,
"energy_per_atom": -5.812911310789474,
"energy_above_hull": null,
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"energy_uncorrected": -413.35525962,
"band_gap": 2.9357,
"is_gap_direct": true,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.174000Z",
"spacegroup": 4
},
{
"id": "mp-760210",
"created_at": "2022-09-04T14:47:18.674788Z",
"structure_string": "Na4 Li8 Ni4 P4 C4 O28\n1.0\n0.366694 5.054724 0.000037\n-0.001249 0.000137 13.142522\n8.461381 0.140520 -0.000733\nNa Li Ni P C O\n4 8 4 4 4 28\ndirect\n0.271980 0.010835 0.266840 Na\n0.271978 0.510892 0.266899 Na\n0.727834 0.260994 0.733179 Na\n0.727943 0.761010 0.733143 Na\n0.786074 0.136900 0.102172 Li\n0.786170 0.636856 0.102138 Li\n0.213916 0.386883 0.897876 Li\n0.213942 0.886922 0.897776 Li\n0.263769 0.247418 0.276846 Li\n0.263965 0.747390 0.276855 Li\n0.736180 0.997531 0.723181 Li\n0.736181 0.497560 0.723221 Li\n0.790025 0.875692 0.336574 Ni\n0.210219 0.625757 0.663289 Ni\n0.789719 0.375710 0.336783 Ni\n0.210132 0.125778 0.663231 Ni\n0.730083 0.128072 0.411730 P\n0.730180 0.628035 0.411704 P\n0.269801 0.378037 0.588306 P\n0.269897 0.878035 0.588245 P\n0.689117 0.382099 0.047362 C\n0.689140 0.882120 0.047266 C\n0.310816 0.132071 0.952684 C\n0.310989 0.632065 0.952707 C\n0.388981 0.144473 0.092586 O\n0.389143 0.644428 0.092623 O\n0.610988 0.394575 0.907468 O\n0.611007 0.894633 0.907384 O\n0.937549 0.381426 0.073971 O\n0.937605 0.881480 0.073891 O\n0.062374 0.131453 0.926064 O\n0.062549 0.631439 0.926102 O\n0.514664 0.369816 0.169559 O\n0.514767 0.869814 0.169476 O\n0.485229 0.119901 0.830432 O\n0.485381 0.619870 0.830450 O\n0.797720 0.034166 0.302845 O\n0.797667 0.534156 0.302876 O\n0.202196 0.284251 0.697236 O\n0.202249 0.784242 0.697281 O\n0.843704 0.219272 0.308818 O\n0.843814 0.719263 0.308695 O\n0.156162 0.469348 0.691184 O\n0.156313 0.969340 0.691059 O\n0.148600 0.370682 0.427954 O\n0.148711 0.870616 0.427927 O\n0.851265 0.120792 0.572095 O\n0.851369 0.620807 0.572031 O\n0.423176 0.139448 0.443553 O\n0.423240 0.639477 0.443588 O\n0.576710 0.389428 0.556451 O\n0.576837 0.889367 0.556349 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-P",
"density": 2.964160453491335,
"density_atomic": 0.09262100219293508,
"volume": 561.4277406724761,
"volume_molar": 6.501917078650824,
"formula_full": "Na4 Li8 Ni4 P4 C4 O28",
"formula_reduced": "NaLi2NiPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -358.91012467,
"energy_per_atom": -6.9021177821153845,
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"band_gap": 3.5529,
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"is_magnetic": true,
"total_magnetization": 2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.683000Z",
"spacegroup": 4
},
{
"id": "mp-761208",
"created_at": "2022-09-04T14:47:18.405270Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n6.964431 0.000000 0.000000\n-0.065313 7.569316 0.000000\n-0.161613 -3.572176 6.920889\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.348195 0.920677 0.732665 Li\n0.847977 0.421508 0.232957 Li\n0.152700 0.578857 0.767128 Li\n0.651212 0.079006 0.267314 Li\n0.000028 0.000356 0.999777 V\n0.749911 0.249990 0.750243 V\n0.500153 0.499157 0.500301 Fe\n0.249896 0.749998 0.249355 Fe\n0.899445 0.777384 0.539914 P\n0.600327 0.722324 0.960172 P\n0.399389 0.278243 0.040259 P\n0.100823 0.222034 0.459603 P\n0.735235 0.896065 0.981882 O\n0.785798 0.962342 0.572092 O\n0.714012 0.537455 0.927817 O\n0.996461 0.311023 0.654911 O\n0.763546 0.603828 0.519017 O\n0.452591 0.674890 0.788371 O\n0.953237 0.175422 0.288213 O\n0.503082 0.188476 0.844344 O\n0.496260 0.812704 0.155778 O\n0.046892 0.824666 0.711606 O\n0.547126 0.324873 0.211801 O\n0.235742 0.397064 0.482360 O\n0.004486 0.687858 0.345101 O\n0.286355 0.463637 0.073404 O\n0.213772 0.036479 0.426416 O\n0.265295 0.103120 0.016810 O\n0.896981 0.233110 0.969859 F\n0.397347 0.732417 0.469381 F\n0.602393 0.268215 0.530137 F\n0.103333 0.766818 0.031014 F\n",
"nsites": 32,
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"elements": [
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"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.173308682868411,
"density_atomic": 0.08770933497012327,
"volume": 364.84143917976655,
"volume_molar": 6.866020318192291,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
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"energy": -237.08752411,
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"updated_at": "2021-11-28T01:38:01.668000Z",
"spacegroup": 1
},
{
"id": "mp-1106075",
"created_at": "2022-09-04T14:47:18.724482Z",
"structure_string": "K2 Au2 C4 N4 Cl4 O2\n1.0\n0.123139 0.000000 -6.293451\n0.000000 -8.129499 0.000000\n-8.488124 4.064749 1.930971\nK Au C N Cl O\n2 2 4 4 4 2\ndirect\n0.250000 0.323636 0.000000 K\n0.750000 0.676364 0.000000 K\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.808863 0.478727 0.295744 C\n0.691137 0.182983 0.704256 C\n0.191137 0.521273 0.704256 C\n0.308863 0.817017 0.295744 C\n0.694333 0.469300 0.178534 N\n0.805667 0.290766 0.821466 N\n0.305667 0.530700 0.821466 N\n0.194333 0.709234 0.178534 N\n0.240245 0.326880 0.358381 Cl\n0.259755 0.968499 0.641619 Cl\n0.759755 0.673120 0.641619 Cl\n0.740245 0.031501 0.358381 Cl\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
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"elements": [
"K",
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"C",
"N",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-K-N-O",
"density": 2.880642059129422,
"density_atomic": 0.04163375393926671,
"volume": 432.3415089174405,
"volume_molar": 14.46456346162012,
"formula_full": "K2 Au2 C4 N4 Cl4 O2",
"formula_reduced": "KAuC2N2Cl2O",
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"energy": -98.85160947,
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"updated_at": "2021-11-28T01:38:00.709000Z",
"spacegroup": 15
},
{
"id": "mp-1214612",
"created_at": "2022-09-04T14:47:17.752001Z",
"structure_string": "Ba10 Mg2 Mn2 V8 Cl12 O28\n1.0\n5.819396 0.000000 0.000000\n0.000000 13.546752 0.000000\n0.000000 6.407882 14.685509\nBa Mg Mn V Cl O\n10 2 2 8 12 28\ndirect\n0.748517 0.771124 0.021952 Ba\n0.251483 0.228876 0.978048 Ba\n0.748517 0.228876 0.478048 Ba\n0.251483 0.771124 0.521952 Ba\n0.746003 0.500000 0.750000 Ba\n0.253997 0.500000 0.250000 Ba\n0.252355 0.764003 0.794418 Ba\n0.747645 0.235997 0.205582 Ba\n0.252355 0.235997 0.705582 Ba\n0.747645 0.764003 0.294418 Ba\n0.750100 0.000000 0.750000 Mg\n0.249900 0.000000 0.250000 Mg\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.749269 0.794819 0.651417 V\n0.250731 0.205181 0.348583 V\n0.749269 0.205181 0.848583 V\n0.250731 0.794819 0.151417 V\n0.247750 0.950739 0.905038 V\n0.752250 0.049261 0.094962 V\n0.247750 0.049261 0.594962 V\n0.752250 0.950739 0.405038 V\n0.756470 0.648404 0.513346 Cl\n0.243530 0.351596 0.486654 Cl\n0.756470 0.351596 0.986654 Cl\n0.243530 0.648404 0.013346 Cl\n0.768352 0.501888 0.136491 Cl\n0.231648 0.498112 0.863509 Cl\n0.768352 0.498112 0.363509 Cl\n0.231648 0.501888 0.636491 Cl\n0.755534 0.645060 0.888226 Cl\n0.244466 0.354940 0.111774 Cl\n0.755534 0.354940 0.611774 Cl\n0.244466 0.645060 0.388226 Cl\n0.748278 0.875919 0.528206 O\n0.251722 0.124081 0.471794 O\n0.748278 0.124081 0.971794 O\n0.251722 0.875919 0.028206 O\n0.516089 0.709350 0.678075 O\n0.483911 0.290650 0.321925 O\n0.516089 0.290650 0.821925 O\n0.483911 0.709350 0.178075 O\n0.994514 0.915829 0.359319 O\n0.005486 0.084171 0.640681 O\n0.994514 0.084171 0.140681 O\n0.005486 0.915829 0.859319 O\n0.746735 0.869373 0.716146 O\n0.253265 0.130627 0.283854 O\n0.746735 0.130627 0.783854 O\n0.253265 0.869373 0.216146 O\n0.984654 0.711520 0.677461 O\n0.015346 0.288480 0.322539 O\n0.984654 0.288480 0.822539 O\n0.015346 0.711520 0.177461 O\n0.487986 0.914547 0.858717 O\n0.512014 0.085453 0.141283 O\n0.487986 0.085453 0.641283 O\n0.512014 0.914547 0.358717 O\n0.750131 0.915795 0.118342 O\n0.249869 0.084205 0.881658 O\n0.750131 0.084205 0.381658 O\n0.249869 0.915795 0.618342 O\n",
"nsites": 62,
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],
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"density": 4.034331126692935,
"density_atomic": 0.05355371391663694,
"volume": 1157.716159452746,
"volume_molar": 11.245047858630713,
"formula_full": "Ba10 Mg2 Mn2 V8 Cl12 O28",
"formula_reduced": "Ba5MgMnV4(Cl3O7)2",
"formula_anonymous": "ABC4D5E6F14",
"energy": -446.40784456,
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"updated_at": "2021-11-28T01:38:03.328000Z",
"spacegroup": 13
},
{
"id": "mp-1249028",
"created_at": "2022-09-04T14:47:08.472348Z",
"structure_string": "Ba2 Yb2 Al4 Si2 N10 O4\n1.0\n6.237166 0.000113 -0.653068\n-3.118588 5.524372 0.326477\n-0.750014 0.000098 9.173706\nBa Yb Al Si N O\n2 2 4 2 10 4\ndirect\n0.396075 0.702787 0.186950 Ba\n0.693327 0.297234 0.686915 Ba\n0.320200 0.691256 0.818724 Yb\n0.628941 0.308833 0.318666 Yb\n0.163803 0.829432 0.460356 Al\n0.122195 0.329172 0.434945 Al\n0.334433 0.170586 0.960372 Al\n0.793030 0.670806 0.934958 Al\n0.630192 0.770148 0.547106 Si\n0.860012 0.229795 0.047092 Si\n0.001058 0.007459 0.029327 N\n0.982464 0.506374 0.956693 N\n0.550637 0.044747 0.990640 N\n0.485468 0.490972 0.988146 N\n0.476011 0.493574 0.456696 N\n0.967722 0.882113 0.164945 N\n0.505928 0.955275 0.490662 N\n0.993568 0.992528 0.529325 N\n0.994432 0.509023 0.488071 N\n0.085572 0.117877 0.664958 N\n0.184804 0.977580 0.267562 O\n0.947449 0.272045 0.233149 O\n0.207275 0.022495 0.767561 O\n0.675401 0.727891 0.733180 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.23979003341657,
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"formula_full": "Ba2 Yb2 Al4 Si2 N10 O4",
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},
{
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{
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{
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{
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{
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}