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{
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"results": [
{
"id": "mp-1204309",
"created_at": "2022-09-04T14:43:40.751140Z",
"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-S-Sb",
"density": 2.2975331064806603,
"density_atomic": 0.054851845698692364,
"volume": 1531.397876042711,
"volume_molar": 10.978920915588377,
"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
"formula_reduced": "SbH8C2S2Br3N4O",
"formula_anonymous": "ABC2D2E3F4G8",
"energy": -438.39017466000007,
"energy_per_atom": -5.218930650714286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -419.43417466,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.416000Z",
"spacegroup": 64
},
{
"id": "mp-560581",
"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
"nsites": 68,
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"elements": [
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"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Be-C-F-H-Li-N-O",
"density": 1.5178787625642614,
"density_atomic": 0.1094121730725346,
"volume": 621.5030566564062,
"volume_molar": 5.504086602875197,
"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
"formula_anonymous": "ABCDEF4G8",
"energy": -361.25025887,
"energy_per_atom": -5.3125038069117645,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:16.191000Z",
"spacegroup": 14
},
{
"id": "mp-1227599",
"created_at": "2022-09-04T14:43:38.681543Z",
"structure_string": "Cd4 H36 C12 S4 Br4 Cl8 O4\n1.0\n6.949878 0.000000 0.000000\n0.000000 10.764870 0.000000\n0.000000 0.000000 13.925994\nCd H C S Br Cl O\n4 36 12 4 4 8 4\ndirect\n0.898363 0.250336 0.999920 Cd\n0.398363 0.249664 0.000080 Cd\n0.101637 0.750336 0.500080 Cd\n0.601637 0.749664 0.499920 Cd\n0.990911 0.119963 0.610437 H\n0.490911 0.380037 0.389563 H\n0.009089 0.619963 0.889563 H\n0.509089 0.880037 0.110437 H\n0.009129 0.880053 0.889360 H\n0.509129 0.619947 0.110640 H\n0.990871 0.380053 0.610640 H\n0.490871 0.119947 0.389360 H\n0.872454 0.125380 0.727221 H\n0.372454 0.374620 0.272779 H\n0.127546 0.625380 0.772779 H\n0.627546 0.874620 0.227221 H\n0.127343 0.874728 0.772750 H\n0.627343 0.625272 0.227250 H\n0.872657 0.374728 0.727250 H\n0.372657 0.125272 0.272750 H\n0.551665 0.249583 0.757144 H\n0.051665 0.250417 0.242856 H\n0.448335 0.749583 0.742856 H\n0.948335 0.750417 0.257144 H\n0.431059 0.165290 0.661423 H\n0.931059 0.334710 0.338577 H\n0.568941 0.665290 0.838577 H\n0.068941 0.834710 0.161423 H\n0.569151 0.833885 0.838684 H\n0.069151 0.666115 0.161316 H\n0.430849 0.333885 0.661316 H\n0.930849 0.166115 0.338684 H\n0.768440 0.036932 0.628722 H\n0.268440 0.463068 0.371278 H\n0.231560 0.536932 0.871278 H\n0.731560 0.963068 0.128722 H\n0.231981 0.962974 0.871442 H\n0.731981 0.537026 0.128558 H\n0.768019 0.462974 0.628558 H\n0.268019 0.037026 0.371442 H\n0.853059 0.118946 0.648852 C\n0.353059 0.381054 0.351148 C\n0.146941 0.618946 0.851148 C\n0.646941 0.881054 0.148852 C\n0.147197 0.881103 0.851071 C\n0.647197 0.618897 0.148929 C\n0.852803 0.381103 0.648929 C\n0.352803 0.118897 0.351071 C\n0.510553 0.249571 0.680579 C\n0.010553 0.250429 0.319421 C\n0.489447 0.749571 0.819421 C\n0.989447 0.750429 0.180579 C\n0.721801 0.249971 0.610799 S\n0.221801 0.250029 0.389201 S\n0.278199 0.749971 0.889201 S\n0.778199 0.750029 0.110799 S\n0.148438 0.428027 0.085233 Br\n0.648438 0.071973 0.914767 Br\n0.851562 0.928027 0.414767 Br\n0.351562 0.571973 0.585233 Br\n0.852477 0.588364 0.420882 Cl\n0.352477 0.911636 0.579118 Cl\n0.147523 0.088364 0.079118 Cl\n0.647523 0.411636 0.920882 Cl\n0.146553 0.251872 0.854855 Cl\n0.646553 0.248128 0.145145 Cl\n0.853447 0.751872 0.645145 Cl\n0.353447 0.748128 0.354855 Cl\n0.683672 0.250317 0.508121 O\n0.183672 0.249683 0.491879 O\n0.316328 0.750317 0.991879 O\n0.816328 0.749683 0.008121 O\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "Br-C-Cd-Cl-H-O-S",
"density": 2.2720671199765095,
"density_atomic": 0.06910672662618574,
"volume": 1041.8667402590872,
"volume_molar": 8.714261337503586,
"formula_full": "Cd4 H36 C12 S4 Br4 Cl8 O4",
"formula_reduced": "CdH9C3SBrCl2O",
"formula_anonymous": "ABCDE2F3G9",
"energy": -333.64720125,
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"updated_at": "2021-11-28T01:36:17.439000Z",
"spacegroup": 19
},
{
"id": "mp-1218684",
"created_at": "2022-09-04T14:43:04.512518Z",
"structure_string": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14\n1.0\n-3.811718 3.811718 0.000000\n-3.811718 -3.811718 0.000000\n-3.811718 0.000000 12.073439\nSr Ca Y Fe Cu Pb O\n4 1 1 1 4 1 14\ndirect\n0.104705 0.604705 0.790590 Sr\n0.606004 0.106004 0.787992 Sr\n0.395296 0.895296 0.209410 Sr\n0.893997 0.393996 0.212008 Sr\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.181693 0.181694 0.636613 Cu\n0.678796 0.678796 0.642409 Cu\n0.321204 0.321205 0.357591 Cu\n0.818306 0.818306 0.363387 Cu\n0.500000 0.500000 0.000000 Pb\n0.431086 0.933416 0.626639 O\n0.942274 0.439945 0.626639 O\n0.942274 0.933416 0.626639 O\n0.431086 0.439945 0.626639 O\n0.560054 0.057726 0.373361 O\n0.066585 0.568914 0.373361 O\n0.066584 0.057726 0.373361 O\n0.560055 0.568913 0.373361 O\n0.076281 0.076281 0.847438 O\n0.589243 0.589243 0.821513 O\n0.410757 0.410757 0.178487 O\n0.923719 0.923719 0.152562 O\n0.500571 0.000571 0.998859 O\n0.999429 0.499429 0.001141 O\n",
"nsites": 26,
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"elements": [
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"Y",
"Fe",
"Cu",
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"O"
],
"chemical_system": "Ca-Cu-Fe-O-Pb-Sr-Y",
"density": 5.777633587414118,
"density_atomic": 0.07410897968869222,
"volume": 350.83467764928844,
"volume_molar": 8.126060816512464,
"formula_full": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14",
"formula_reduced": "Sr4CaYFeCu4PbO14",
"formula_anonymous": "ABCDE4F4G14",
"energy": -169.65221476,
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"updated_at": "2021-11-28T01:35:54.268000Z",
"spacegroup": 119
},
{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
"nsites": 76,
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"elements": [
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],
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"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
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"energy": -381.83935597,
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{
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},
{
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},
{
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{
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"is_magnetic": true,
"total_magnetization": 15.9999773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.724000Z",
"spacegroup": 14
}
]
}