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{
"count": 146323,
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"results": [
{
"id": "mp-1179444",
"created_at": "2022-09-04T14:47:18.129839Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.984612 0.000000 0.000000\n0.000000 11.601284 0.000000\n0.000000 0.000000 13.043783\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.823038 0.665517 0.259204 Re\n0.176962 0.334483 0.759204 Re\n0.823038 0.834483 0.759204 Re\n0.176962 0.165517 0.259204 Re\n0.658954 0.435237 0.016183 C\n0.341046 0.564763 0.516183 C\n0.658954 0.064763 0.516183 C\n0.341046 0.935237 0.016183 C\n0.486690 0.514703 0.062679 S\n0.513310 0.485297 0.562679 S\n0.486690 0.985297 0.562679 S\n0.513310 0.014703 0.062679 S\n0.700057 0.464717 0.922776 N\n0.299943 0.535283 0.422776 N\n0.700057 0.035283 0.422776 N\n0.299943 0.964717 0.922776 N\n0.713608 0.359538 0.082311 N\n0.286392 0.640462 0.582311 N\n0.713608 0.140462 0.582311 N\n0.286392 0.859538 0.082311 N\n0.000858 0.779970 0.356004 Cl\n0.999142 0.220030 0.856004 Cl\n0.000858 0.720030 0.856004 Cl\n0.999142 0.279970 0.356004 Cl\n0.615570 0.773619 0.336035 Cl\n0.384430 0.226381 0.836035 Cl\n0.615570 0.726381 0.836035 Cl\n0.384430 0.273619 0.336035 Cl\n0.069596 0.586317 0.198087 Cl\n0.930404 0.413683 0.698087 Cl\n0.069596 0.913683 0.698087 Cl\n0.930404 0.086317 0.198087 Cl\n0.743478 0.536132 0.300248 O\n0.256522 0.463868 0.800248 O\n0.743478 0.963868 0.800248 O\n0.256522 0.036132 0.300248 O\n0.753223 0.697317 0.138273 O\n0.246777 0.302683 0.638273 O\n0.753223 0.802683 0.638273 O\n0.246777 0.197317 0.138273 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Re",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Re-S",
"density": 2.180506455652918,
"density_atomic": 0.033105225509111276,
"volume": 1208.2684647168808,
"volume_molar": 18.190906925985374,
"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
"formula_anonymous": "ABCD2E2F3",
"energy": -244.98099229,
"energy_per_atom": -6.124524807249999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -227.21699229,
"band_gap": 0.6018999999999999,
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"is_magnetic": true,
"total_magnetization": 8.0019101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.432000Z",
"spacegroup": 29
},
{
"id": "mp-772558",
"created_at": "2022-09-04T14:47:20.258481Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.719402 0.000000 0.000000\n-0.028004 8.665707 0.000000\n-0.006314 -0.255821 10.127062\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.239552 0.915062 0.376959 Na\n0.998243 0.751630 0.628610 Na\n0.501855 0.748861 0.125105 Na\n0.500383 0.249498 0.374431 Na\n0.254081 0.921493 0.871767 Li\n0.471154 0.726783 0.617293 Li\n0.027616 0.724653 0.111062 Li\n0.524105 0.264760 0.883245 Li\n0.974449 0.264882 0.883067 Li\n0.971770 0.274063 0.389012 Li\n0.743411 0.088084 0.630846 Li\n0.773810 0.090312 0.125256 Li\n0.753389 0.646163 0.886589 Mn\n0.745254 0.639051 0.389891 Mn\n0.243631 0.353455 0.615664 Mn\n0.250539 0.351043 0.106237 Mn\n0.256505 0.592865 0.851631 P\n0.237286 0.583346 0.353717 P\n0.742704 0.405830 0.649304 P\n0.760384 0.406720 0.140972 P\n0.749299 0.962260 0.866751 C\n0.761212 0.956633 0.364218 C\n0.259493 0.050838 0.643824 C\n0.240408 0.041753 0.128248 C\n0.282493 0.903732 0.662649 O\n0.216977 0.895898 0.149137 O\n0.747747 0.920358 0.988431 O\n0.756503 0.920660 0.488487 O\n0.753647 0.859013 0.771057 O\n0.743397 0.848723 0.273239 O\n0.072248 0.690074 0.896197 O\n0.439367 0.686538 0.901826 O\n0.058692 0.681114 0.404519 O\n0.427444 0.672799 0.401003 O\n0.263293 0.580733 0.697200 O\n0.729067 0.573392 0.597388 O\n0.233063 0.574012 0.199224 O\n0.771631 0.574393 0.090116 O\n0.250299 0.424857 0.902732 O\n0.755057 0.418227 0.803818 O\n0.230953 0.416487 0.405519 O\n0.768804 0.417710 0.295293 O\n0.561422 0.304869 0.607757 O\n0.925918 0.315937 0.594324 O\n0.568995 0.318876 0.095648 O\n0.933556 0.303782 0.087046 O\n0.240230 0.144074 0.745573 O\n0.253884 0.139226 0.228243 O\n0.254026 0.106051 0.526196 O\n0.251280 0.092330 0.009003 O\n0.746828 0.107685 0.836037 O\n0.782643 0.098410 0.328643 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7798328773548526,
"density_atomic": 0.0881830771937046,
"volume": 589.6823024873108,
"volume_molar": 6.829134287037469,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.67647629,
"energy_per_atom": -7.282239928653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.76847629,
"band_gap": 3.5568,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0041697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.347000Z",
"spacegroup": 1
},
{
"id": "mp-567146",
"created_at": "2022-09-04T14:47:20.456145Z",
"structure_string": "Si6 P2 H54 C18 Br2 N4\n1.0\n9.205100 0.000000 0.000000\n4.444472 8.676585 0.000000\n1.912699 2.401826 12.294976\nSi P H C Br N\n6 2 54 18 2 4\ndirect\n0.211006 0.016888 0.766398 Si\n0.116599 0.552049 0.205410 Si\n0.230239 0.727022 0.333624 Si\n0.788994 0.983112 0.233602 Si\n0.883401 0.447951 0.794590 Si\n0.769761 0.272978 0.666376 Si\n0.098735 0.918863 0.062453 P\n0.901265 0.081137 0.937547 P\n0.255673 0.404706 0.056746 H\n0.626300 0.508534 0.912339 H\n0.850779 0.618576 0.607107 H\n0.961233 0.033545 0.589195 H\n0.368500 0.752943 0.725582 H\n0.842004 0.186814 0.291026 H\n0.785893 0.754956 0.373797 H\n0.149221 0.381424 0.392893 H\n0.147885 0.134552 0.569277 H\n0.152042 0.017438 0.294204 H\n0.655616 0.652611 0.673507 H\n0.642242 0.938660 0.406653 H\n0.344384 0.347389 0.326493 H\n0.373700 0.491466 0.087661 H\n0.443660 0.741806 0.190485 H\n0.495123 0.925691 0.806803 H\n0.556340 0.258194 0.809515 H\n0.319764 0.600863 0.519622 H\n0.374826 0.103823 0.854583 H\n0.717079 0.530870 0.534962 H\n0.282921 0.469130 0.465038 H\n0.752453 0.082260 0.580416 H\n0.221696 0.273865 0.285985 H\n0.377746 0.924631 0.931008 H\n0.157996 0.813186 0.708974 H\n0.847958 0.982562 0.705796 H\n0.835642 0.575881 0.265795 H\n0.928060 0.458338 0.165156 H\n0.504877 0.074309 0.193197 H\n0.235189 0.745495 0.841047 H\n0.200382 0.607157 0.007235 H\n0.503458 0.456309 0.745610 H\n0.842186 0.665525 0.126077 H\n0.214107 0.245044 0.626203 H\n0.625174 0.896177 0.145417 H\n0.799618 0.392843 0.992765 H\n0.071940 0.541662 0.834844 H\n0.157814 0.334475 0.873923 H\n0.778304 0.726135 0.714015 H\n0.680236 0.399137 0.480378 H\n0.116266 0.630543 0.512248 H\n0.038767 0.966455 0.410805 H\n0.764811 0.254505 0.158953 H\n0.474823 0.330920 0.678308 H\n0.631500 0.247057 0.274418 H\n0.852115 0.865448 0.430723 H\n0.883734 0.369457 0.487752 H\n0.164358 0.424119 0.734205 H\n0.496542 0.543691 0.254390 H\n0.744327 0.595294 0.943254 H\n0.525177 0.669080 0.321692 H\n0.622254 0.075369 0.068992 H\n0.247547 0.917740 0.419584 H\n0.357758 0.061340 0.593347 H\n0.622096 0.007769 0.151656 C\n0.158147 0.926989 0.366202 C\n0.762822 0.407050 0.530680 C\n0.248691 0.511333 0.077199 C\n0.910654 0.566360 0.189291 C\n0.756340 0.185923 0.239991 C\n0.556735 0.335704 0.730811 C\n0.767653 0.874188 0.374199 C\n0.232347 0.125812 0.625801 C\n0.089346 0.433640 0.810709 C\n0.377904 0.992231 0.848344 C\n0.237178 0.592950 0.469320 C\n0.782047 0.625895 0.685890 C\n0.443265 0.664296 0.269189 C\n0.217953 0.374105 0.314110 C\n0.243660 0.814077 0.760009 C\n0.751309 0.488667 0.922801 C\n0.841853 0.073011 0.633798 C\n0.133563 0.137872 0.082127 Br\n0.866437 0.862128 0.917873 Br\n0.007100 0.126812 0.823931 N\n0.902535 0.275993 0.754640 N\n0.992900 0.873188 0.176069 N\n0.097465 0.724007 0.245360 N\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.2123074190449494,
"density_atomic": 0.08757767862168205,
"volume": 981.9853797621504,
"volume_molar": 6.876342071150844,
"formula_full": "Si6 P2 H54 C18 Br2 N4",
"formula_reduced": "Si3PH27C9BrN2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -449.85738038,
"energy_per_atom": -5.230899771860465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.3453803800001,
"band_gap": 3.0314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.941000Z",
"spacegroup": 2
},
{
"id": "mp-1234112",
"created_at": "2022-09-04T14:47:11.366307Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.825161 -0.237601 -4.714391\n-0.490954 12.875429 0.145056\n-0.679653 0.119608 13.322541\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.413195 0.806268 0.029931 K\n0.739679 0.343489 0.502647 K\n0.635608 0.178458 0.977704 K\n0.308421 0.681247 0.512053 K\n0.823769 0.996221 0.834916 Mg\n0.351067 0.974211 0.677088 Zn\n0.527087 0.427525 0.760443 Zn\n0.501073 0.080325 0.270952 Zn\n0.478886 0.565992 0.246236 Zn\n0.789792 0.261263 0.807370 H\n0.210865 0.763643 0.696084 H\n0.217717 0.718786 0.204748 H\n0.784002 0.241882 0.284147 H\n0.947430 0.340435 0.935777 H\n0.995752 0.813610 0.561752 H\n0.062894 0.647229 0.066777 H\n0.922373 0.184148 0.426681 H\n0.886878 0.140233 0.707862 H\n0.095847 0.652309 0.775790 H\n0.117997 0.849201 0.247130 H\n0.952870 0.350125 0.224806 H\n0.613263 0.122764 0.635695 H\n0.338705 0.611571 0.836231 H\n0.393701 0.841375 0.346218 H\n0.693518 0.379162 0.149126 H\n0.298716 0.394612 0.525727 Br\n0.826778 0.934519 0.026821 Br\n0.700260 0.599464 0.481707 Br\n0.269155 0.095921 0.026257 Br\n0.311796 0.410618 0.835947 Br\n0.886028 0.856877 0.737332 Br\n0.733259 0.596363 0.196639 Br\n0.323294 0.126194 0.357885 Br\n0.102123 0.142125 0.655578 Br\n0.758194 0.592367 0.835076 Br\n0.686518 0.917444 0.333565 Br\n0.263417 0.395676 0.171391 Br\n0.168117 0.805246 0.619367 O\n0.782469 0.310773 0.860221 O\n0.763776 0.200608 0.341112 O\n0.226398 0.675407 0.145914 O\n0.260007 0.676226 0.818008 O\n0.774543 0.135964 0.725686 O\n0.791520 0.319199 0.180536 O\n0.243467 0.801260 0.310128 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6824565987563904,
"density_atomic": 0.04704159816979466,
"volume": 956.6001528599093,
"volume_molar": 12.801735047910865,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -186.05284494,
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"energy_above_hull": null,
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"energy_uncorrected": -174.14884494,
"band_gap": 2.1322,
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"updated_at": "2021-11-28T01:37:55.042000Z",
"spacegroup": 1
},
{
"id": "mp-695670",
"created_at": "2022-09-04T14:47:19.591367Z",
"structure_string": "Na2 Ca6 Mg2 Fe2 Si8 O28\n1.0\n5.919454 0.000000 0.000000\n0.000000 10.128818 0.000000\n0.000000 0.000000 11.421943\nNa Ca Mg Fe Si O\n2 6 2 2 8 28\ndirect\n0.146342 0.487410 0.250000 Na\n0.146342 0.512590 0.750000 Na\n0.064539 0.195902 0.750000 Ca\n0.064539 0.804098 0.250000 Ca\n0.792312 0.189606 0.400602 Ca\n0.792312 0.189606 0.099398 Ca\n0.792312 0.810394 0.599398 Ca\n0.792312 0.810394 0.900602 Ca\n0.279964 0.000000 0.000000 Mg\n0.279964 0.000000 0.500000 Mg\n0.459524 0.500000 0.500000 Fe\n0.459524 0.500000 0.000000 Fe\n0.333372 0.216417 0.363024 Si\n0.333372 0.783583 0.636976 Si\n0.333372 0.783583 0.863024 Si\n0.333372 0.216417 0.136976 Si\n0.597484 0.684540 0.250000 Si\n0.602853 0.953611 0.250000 Si\n0.597484 0.315460 0.750000 Si\n0.602853 0.046389 0.750000 Si\n0.861211 0.368078 0.750000 O\n0.861211 0.631922 0.250000 O\n0.449155 0.050426 0.138542 O\n0.427629 0.598043 0.345901 O\n0.427629 0.598043 0.154099 O\n0.449155 0.949574 0.638542 O\n0.449155 0.050426 0.361458 O\n0.427629 0.401957 0.654099 O\n0.449155 0.949574 0.861458 O\n0.427629 0.401957 0.845901 O\n0.140833 0.253708 0.250000 O\n0.537832 0.753494 0.750000 O\n0.537832 0.246506 0.250000 O\n0.140833 0.746292 0.750000 O\n0.611384 0.174042 0.649349 O\n0.611384 0.825958 0.149349 O\n0.611384 0.174042 0.850651 O\n0.611384 0.825958 0.350651 O\n0.475491 0.677236 0.557480 O\n0.136610 0.831993 0.534029 O\n0.136610 0.831993 0.965971 O\n0.136610 0.168007 0.034029 O\n0.475491 0.677236 0.942520 O\n0.136610 0.168007 0.465971 O\n0.475491 0.322764 0.057480 O\n0.475491 0.322764 0.442520 O\n0.857514 0.020378 0.250000 O\n0.857514 0.979622 0.750000 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 2.714311658102705,
"density_atomic": 0.07009077003197382,
"volume": 684.8262614050822,
"volume_molar": 8.591916963179084,
"formula_full": "Na2 Ca6 Mg2 Fe2 Si8 O28",
"formula_reduced": "NaCa3MgFe(Si2O7)2",
"formula_anonymous": "ABCD3E4F14",
"energy": -344.03687684,
"energy_per_atom": -7.167434934166667,
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"updated_at": "2021-11-28T01:38:04.928000Z",
"spacegroup": 28
},
{
"id": "mp-1200842",
"created_at": "2022-09-04T14:43:55.154573Z",
"structure_string": "Cd2 H16 C4 S4 N8 Cl4\n1.0\n13.217793 0.000000 0.000000\n0.000000 6.137029 0.000000\n0.000000 0.000000 7.239191\nCd H C S N Cl\n2 16 4 4 8 4\ndirect\n0.500000 0.279156 0.490633 Cd\n0.000000 0.720844 0.990633 Cd\n0.089878 0.386116 0.566903 H\n0.910122 0.386116 0.566903 H\n0.410122 0.613884 0.066903 H\n0.589878 0.613884 0.066903 H\n0.126289 0.111247 0.575059 H\n0.873711 0.111247 0.575059 H\n0.373711 0.888753 0.075059 H\n0.626289 0.888753 0.075059 H\n0.206658 0.652070 0.553211 H\n0.793342 0.652070 0.553211 H\n0.293342 0.347930 0.053211 H\n0.706658 0.347930 0.053211 H\n0.336728 0.600100 0.575947 H\n0.663272 0.600100 0.575947 H\n0.163272 0.399900 0.075947 H\n0.836728 0.399900 0.075947 H\n0.242866 0.330658 0.575501 C\n0.757134 0.330658 0.575501 C\n0.257134 0.669342 0.075501 C\n0.742866 0.669342 0.075501 C\n0.331947 0.128215 0.603695 S\n0.668053 0.128215 0.603695 S\n0.168053 0.871785 0.103695 S\n0.831947 0.871785 0.103695 S\n0.145444 0.270769 0.566649 N\n0.854556 0.270769 0.566649 N\n0.354556 0.729231 0.066649 N\n0.645444 0.729231 0.066649 N\n0.264091 0.542381 0.564827 N\n0.735909 0.542381 0.564827 N\n0.235909 0.457619 0.064827 N\n0.764091 0.457619 0.064827 N\n0.500000 0.257985 0.132886 Cl\n0.000000 0.742015 0.632886 Cl\n0.500000 0.682756 0.572316 Cl\n0.000000 0.317244 0.072316 Cl\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N-S",
"density": 1.8977564021611983,
"density_atomic": 0.06471075093299676,
"volume": 587.2285432036821,
"volume_molar": 9.306244593321882,
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"id": "mp-541901",
"created_at": "2022-09-04T14:43:56.452931Z",
"structure_string": "K1 H18 Os1 N6 Cl4 O8\n1.0\n9.474401 -3.596159 0.000000\n9.474401 3.596159 0.000000\n8.109421 0.000000 6.077328\nK H Os N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 K\n0.561177 0.192009 0.179620 H\n0.192009 0.179620 0.561177 H\n0.179620 0.561177 0.192009 H\n0.438823 0.807991 0.820380 H\n0.807991 0.820380 0.438823 H\n0.820380 0.438823 0.807991 H\n0.640568 0.142691 0.000781 H\n0.142691 0.000781 0.640568 H\n0.000781 0.640568 0.142691 H\n0.359432 0.857309 0.999219 H\n0.857309 0.999219 0.359432 H\n0.999219 0.359432 0.857309 H\n0.639450 0.944686 0.243629 H\n0.944686 0.243629 0.639450 H\n0.243629 0.639450 0.944686 H\n0.360550 0.055314 0.756371 H\n0.055314 0.756371 0.360550 H\n0.756371 0.360550 0.055314 H\n0.000000 0.000000 0.000000 Os\n0.675371 0.079159 0.116062 N\n0.079159 0.116062 0.675371 N\n0.116062 0.675371 0.079159 N\n0.324629 0.920841 0.883938 N\n0.920841 0.883938 0.324629 N\n0.883938 0.324629 0.920841 N\n0.185018 0.185018 0.185018 Cl\n0.814982 0.814982 0.814982 Cl\n0.375912 0.375912 0.375912 Cl\n0.624088 0.624088 0.624088 Cl\n0.132480 0.132480 0.132480 O\n0.867520 0.867520 0.867520 O\n0.981754 0.319921 0.307322 O\n0.319921 0.307322 0.981754 O\n0.307322 0.981754 0.319921 O\n0.018246 0.680079 0.692678 O\n0.680079 0.692678 0.018246 O\n0.692678 0.018246 0.680079 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"K",
"H",
"Os",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-K-N-O-Os",
"density": 2.41112890880952,
"density_atomic": 0.09175933916801238,
"volume": 414.1267836554661,
"volume_molar": 6.562973114892854,
"formula_full": "K1 H18 Os1 N6 Cl4 O8",
"formula_reduced": "KH18OsN6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -196.46994909,
"energy_per_atom": -5.170261818157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.35194909000003,
"band_gap": 3.0031,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0024988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.997000Z",
"spacegroup": 148
}
]
}