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"results": [
{
"id": "mp-709549",
"created_at": "2022-09-04T14:45:10.511507Z",
"structure_string": "Sb2 Te12 H24 C8 N2 O12 F60\n1.0\n5.302598 8.949543 0.000000\n-5.302598 8.949543 0.000000\n0.000000 7.204070 18.988794\nSb Te H C N O F\n2 12 24 8 2 12 60\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.865065 0.223414 0.603255 Te\n0.776586 0.134935 0.896745 Te\n0.134935 0.776586 0.396745 Te\n0.223414 0.865065 0.103255 Te\n0.875133 0.682485 0.650222 Te\n0.317515 0.124867 0.849778 Te\n0.124867 0.317515 0.349778 Te\n0.682485 0.875133 0.150222 Te\n0.352441 0.255927 0.560934 Te\n0.744073 0.647559 0.939066 Te\n0.647559 0.744073 0.439066 Te\n0.255927 0.352441 0.060934 Te\n0.899833 0.213580 0.175023 H\n0.786420 0.100167 0.324977 H\n0.100167 0.786420 0.824977 H\n0.213580 0.899833 0.675023 H\n0.845426 0.399307 0.186161 H\n0.600693 0.154574 0.313839 H\n0.154574 0.600693 0.813839 H\n0.399307 0.845426 0.686161 H\n0.925626 0.241761 0.252194 H\n0.758239 0.074374 0.247806 H\n0.074374 0.758239 0.747806 H\n0.241761 0.925626 0.752194 H\n0.525804 0.405940 0.329559 H\n0.594060 0.474196 0.170441 H\n0.474196 0.594060 0.670441 H\n0.405940 0.525804 0.829559 H\n0.710906 0.352155 0.341083 H\n0.647845 0.289094 0.158917 H\n0.289094 0.647845 0.658917 H\n0.352155 0.710906 0.841083 H\n0.629971 0.509753 0.275420 H\n0.490247 0.370029 0.224580 H\n0.370029 0.490247 0.724580 H\n0.509753 0.629971 0.775420 H\n0.854099 0.287631 0.213039 C\n0.712369 0.145901 0.286961 C\n0.145901 0.712369 0.786961 C\n0.287631 0.854099 0.713039 C\n0.637231 0.398687 0.302976 C\n0.601313 0.362769 0.197024 C\n0.362769 0.601313 0.697024 C\n0.398687 0.637231 0.802976 C\n0.701148 0.298852 0.250000 N\n0.298852 0.701148 0.750000 N\n0.997068 0.301074 0.538870 O\n0.698926 0.002932 0.961130 O\n0.002932 0.698926 0.461130 O\n0.301074 0.997068 0.038870 O\n0.926021 0.538108 0.598270 O\n0.461892 0.073979 0.901730 O\n0.073979 0.461892 0.401730 O\n0.538108 0.926021 0.098270 O\n0.210415 0.416799 0.510724 O\n0.583201 0.789585 0.989276 O\n0.789585 0.583201 0.489276 O\n0.416799 0.210415 0.010724 O\n0.773084 0.246457 0.531615 F\n0.753543 0.226916 0.968385 F\n0.226916 0.753543 0.468385 F\n0.246457 0.773084 0.031615 F\n0.710027 0.405841 0.625376 F\n0.594159 0.289973 0.874624 F\n0.289973 0.594159 0.374624 F\n0.405841 0.710027 0.125376 F\n0.943306 0.200533 0.680280 F\n0.799467 0.056694 0.819720 F\n0.056694 0.799467 0.319720 F\n0.200533 0.943306 0.180280 F\n0.012631 0.033780 0.587040 F\n0.966220 0.987369 0.912960 F\n0.987369 0.966220 0.412960 F\n0.033780 0.012631 0.087040 F\n0.748832 0.127384 0.665183 F\n0.872616 0.251168 0.834817 F\n0.251168 0.872616 0.334817 F\n0.127384 0.748832 0.165183 F\n0.797286 0.848264 0.580331 F\n0.151736 0.202714 0.919669 F\n0.202714 0.151736 0.419669 F\n0.848264 0.797286 0.080331 F\n0.061836 0.690144 0.619531 F\n0.309856 0.938164 0.880469 F\n0.938164 0.309856 0.380469 F\n0.690144 0.061836 0.119531 F\n0.945710 0.526676 0.725104 F\n0.473324 0.054290 0.774896 F\n0.054290 0.473324 0.274896 F\n0.526676 0.945710 0.225104 F\n0.682606 0.687274 0.684963 F\n0.312726 0.317394 0.815037 F\n0.317394 0.312726 0.315037 F\n0.687274 0.682606 0.184963 F\n0.823196 0.814064 0.709487 F\n0.185936 0.176804 0.790513 F\n0.176804 0.185936 0.290513 F\n0.814064 0.823196 0.209487 F\n0.498313 0.269640 0.480999 F\n0.730360 0.501687 0.019001 F\n0.501687 0.730360 0.519001 F\n0.269640 0.498313 0.980999 F\n0.214602 0.231160 0.642945 F\n0.768840 0.785398 0.857055 F\n0.785398 0.768840 0.357055 F\n0.231160 0.214602 0.142945 F\n0.370627 0.392962 0.596035 F\n0.607038 0.629373 0.903965 F\n0.629373 0.607038 0.403965 F\n0.392962 0.370627 0.096035 F\n0.340675 0.108842 0.530889 F\n0.891158 0.659325 0.969111 F\n0.659325 0.891158 0.469111 F\n0.108842 0.340675 0.030889 F\n0.504518 0.102961 0.607897 F\n0.897039 0.495482 0.892103 F\n0.495482 0.897039 0.392103 F\n0.102961 0.504518 0.107897 F\n",
"nsites": 120,
"nelements": 7,
"elements": [
"Sb",
"Te",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sb-Te",
"density": 2.9989600507232623,
"density_atomic": 0.06658314496021242,
"volume": 1802.2579148477812,
"volume_molar": 9.044542374197862,
"formula_full": "Sb2 Te12 H24 C8 N2 O12 F60",
"formula_reduced": "SbTe6H12C4N(OF5)6",
"formula_anonymous": "ABC4D6E6F12G30",
"energy": -595.42555356,
"energy_per_atom": -4.961879613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.73955356,
"band_gap": 2.4787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3542438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.169000Z",
"spacegroup": 15
},
{
"id": "mp-572601",
"created_at": "2022-09-04T14:43:14.901478Z",
"structure_string": "Sb4 P4 C12 S12 N12 Cl12 O4\n1.0\n-7.256627 7.256627 7.256627\n7.256627 -7.256627 7.256627\n7.256627 7.256627 -7.256627\nSb P C S N Cl O\n4 4 12 12 12 12 4\ndirect\n0.214170 0.000000 0.000000 Sb\n0.000000 0.000000 0.214170 Sb\n0.785830 0.785830 0.785830 Sb\n0.000000 0.214170 0.000000 Sb\n0.653565 0.000000 0.000000 P\n0.000000 0.653565 0.000000 P\n0.346435 0.346435 0.346435 P\n0.000000 0.000000 0.653565 P\n0.489994 0.000000 0.781542 C\n0.510006 0.510006 0.291548 C\n0.510006 0.291548 0.510006 C\n0.781542 0.489994 0.000000 C\n0.000000 0.489994 0.781542 C\n0.000000 0.781542 0.489994 C\n0.781542 0.000000 0.489994 C\n0.489994 0.781542 0.000000 C\n0.218458 0.708452 0.218458 C\n0.291548 0.510006 0.510006 C\n0.708452 0.218458 0.218458 C\n0.218458 0.218458 0.708452 C\n0.000000 0.400814 0.661107 S\n0.260293 0.599186 0.599186 S\n0.599186 0.260293 0.599186 S\n0.338893 0.338893 0.739707 S\n0.661107 0.400814 0.000000 S\n0.400814 0.000000 0.661107 S\n0.739707 0.338893 0.338893 S\n0.661107 0.000000 0.400814 S\n0.400814 0.661107 0.000000 S\n0.000000 0.661107 0.400814 S\n0.599186 0.599186 0.260293 S\n0.338893 0.739707 0.338893 S\n0.559820 0.874981 0.000000 N\n0.559820 0.000000 0.874981 N\n0.440180 0.440180 0.315160 N\n0.315160 0.440180 0.440180 N\n0.874981 0.559820 0.000000 N\n0.000000 0.559820 0.874981 N\n0.684840 0.125019 0.125019 N\n0.440180 0.315160 0.440180 N\n0.125019 0.684840 0.125019 N\n0.874981 0.000000 0.559820 N\n0.125019 0.125019 0.684840 N\n0.000000 0.874981 0.559820 N\n0.827915 0.198603 0.827915 Cl\n0.000000 0.172085 0.370687 Cl\n0.198603 0.827915 0.827915 Cl\n0.172085 0.000000 0.370687 Cl\n0.629313 0.801397 0.629313 Cl\n0.370687 0.000000 0.172085 Cl\n0.629313 0.629313 0.801397 Cl\n0.801397 0.629313 0.629313 Cl\n0.370687 0.172085 0.000000 Cl\n0.000000 0.370687 0.172085 Cl\n0.172085 0.370687 0.000000 Cl\n0.827915 0.827915 0.198603 Cl\n0.000000 0.000000 0.771977 O\n0.000000 0.771977 0.000000 O\n0.228023 0.228023 0.228023 O\n0.771977 0.000000 0.000000 O\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Sb",
"P",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-P-S-Sb",
"density": 1.9526264177048713,
"density_atomic": 0.03925426572080597,
"volume": 1528.4963022043783,
"volume_molar": 15.34136647169044,
"formula_full": "Sb4 P4 C12 S12 N12 Cl12 O4",
"formula_reduced": "SbPC3S3N3Cl3O",
"formula_anonymous": "ABCD3E3F3G3",
"energy": -378.66018766,
"energy_per_atom": -6.311003127666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -358.17618766,
"band_gap": 3.3209,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.296000Z",
"spacegroup": 217
},
{
"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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"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
"formula_reduced": "Sb2HCSCl6O5F3",
"formula_anonymous": "ABCD2E3F5G6",
"energy": -381.83935597,
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"updated_at": "2021-11-28T01:36:03.499000Z",
"spacegroup": 14
},
{
"id": "mp-1219693",
"created_at": "2022-09-04T14:48:18.760610Z",
"structure_string": "Sb4 H6 C6 S2 Cl12 O10 F6\n1.0\n7.094945 0.000000 0.000000\n-2.639896 9.624386 0.000000\n-0.011129 -0.099928 14.432436\nSb H C S Cl O F\n4 6 6 2 12 10 6\ndirect\n0.657596 0.272851 0.863116 Sb\n0.341353 0.726922 0.363251 Sb\n0.342404 0.727149 0.136884 Sb\n0.658647 0.273078 0.636749 Sb\n0.301771 0.571005 0.751442 H\n0.698229 0.428995 0.248558 H\n0.072218 0.585026 0.693467 H\n0.927782 0.414974 0.306533 H\n0.858096 0.664750 0.195785 H\n0.141904 0.335250 0.804215 H\n0.915304 0.921250 0.749909 C\n0.084696 0.078750 0.250091 C\n0.148272 0.524851 0.734923 C\n0.851728 0.475149 0.265077 C\n0.064310 0.397299 0.765084 C\n0.935690 0.602701 0.234916 C\n0.678468 0.973442 0.749632 S\n0.321532 0.026558 0.250368 S\n0.643095 0.502750 0.884716 Cl\n0.356265 0.497556 0.384535 Cl\n0.356905 0.497250 0.115284 Cl\n0.643735 0.502444 0.615465 Cl\n0.396162 0.167586 0.958718 Cl\n0.602470 0.833237 0.459517 Cl\n0.603838 0.832414 0.041282 Cl\n0.397530 0.166763 0.540483 Cl\n0.907258 0.283259 0.971273 Cl\n0.089079 0.717028 0.469312 Cl\n0.092742 0.716741 0.028727 Cl\n0.910921 0.282972 0.530688 Cl\n0.495611 0.236572 0.749381 O\n0.504389 0.763428 0.250619 O\n0.867100 0.329477 0.752152 O\n0.132900 0.670523 0.247848 O\n0.695645 0.059774 0.835875 O\n0.303890 0.941109 0.336145 O\n0.304355 0.940226 0.164125 O\n0.696110 0.058891 0.663855 O\n0.524134 0.847305 0.749571 O\n0.475866 0.152695 0.250429 O\n0.921696 0.845110 0.825962 F\n0.077569 0.155893 0.326433 F\n0.078304 0.154890 0.174038 F\n0.922431 0.844107 0.673567 F\n0.068558 0.034404 0.750162 F\n0.931442 0.965596 0.249838 F\n",
"nsites": 46,
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"elements": [
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"O",
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"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.238798796320685,
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"volume": 985.5115220301558,
"volume_molar": 12.901932839711822,
"formula_full": "Sb4 H6 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H3C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E3F5G6",
"energy": -239.28860763,
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"total_magnetization": 4.4e-06,
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"updated_at": "2021-11-28T01:38:55.629000Z",
"spacegroup": 2
},
{
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{
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},
{
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}