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"results": [
{
"id": "mp-1194814",
"created_at": "2022-09-04T14:44:20.501153Z",
"structure_string": "Hg2 Te10 H72 C24 N6 O10 F50\n1.0\n7.533375 8.443733 0.000000\n-7.533375 8.443733 0.000000\n0.000000 0.134204 16.968730\nHg Te H C N O F\n2 10 72 24 6 10 50\ndirect\n0.909591 0.327717 0.656318 Hg\n0.327717 0.909591 0.156318 Hg\n0.848525 0.466391 0.452024 Te\n0.466391 0.848525 0.952024 Te\n0.153606 0.094408 0.648362 Te\n0.094408 0.153606 0.148362 Te\n0.108391 0.568492 0.680801 Te\n0.568492 0.108391 0.180801 Te\n0.663516 0.137268 0.615116 Te\n0.137268 0.663516 0.115116 Te\n0.787761 0.380167 0.862559 Te\n0.380167 0.787761 0.362559 Te\n0.783699 0.810025 0.401430 H\n0.810025 0.783699 0.901430 H\n0.741588 0.934919 0.337827 H\n0.934919 0.741588 0.837827 H\n0.750097 0.956097 0.442193 H\n0.956097 0.750097 0.942193 H\n0.491918 0.291087 0.454201 H\n0.291087 0.491918 0.954201 H\n0.473822 0.423090 0.394139 H\n0.423090 0.473822 0.894139 H\n0.484647 0.278541 0.349339 H\n0.278541 0.484647 0.849339 H\n0.314691 0.363668 0.528986 H\n0.363668 0.314691 0.028986 H\n0.177140 0.405830 0.479358 H\n0.405830 0.177140 0.979358 H\n0.296694 0.496018 0.468467 H\n0.496018 0.296694 0.968467 H\n0.492481 0.854229 0.694029 H\n0.854229 0.492481 0.194029 H\n0.377615 0.779105 0.650805 H\n0.779105 0.377615 0.150805 H\n0.486848 0.836551 0.588942 H\n0.836551 0.486848 0.088942 H\n0.296657 0.335285 0.281072 H\n0.335285 0.296657 0.781072 H\n0.285286 0.479534 0.326390 H\n0.479534 0.285286 0.826390 H\n0.166390 0.388516 0.336857 H\n0.388516 0.166390 0.836857 H\n0.965934 0.762448 0.323695 H\n0.762448 0.965934 0.823695 H\n0.063747 0.874125 0.307036 H\n0.874125 0.063747 0.807036 H\n0.921358 0.888552 0.260809 H\n0.888552 0.921358 0.760809 H\n0.977344 0.789089 0.465280 H\n0.789089 0.977344 0.965280 H\n0.943334 0.934664 0.507129 H\n0.934664 0.943334 0.007129 H\n0.076672 0.900109 0.450112 H\n0.900109 0.076672 0.950112 H\n0.536391 0.640265 0.531289 H\n0.640265 0.536391 0.031289 H\n0.426719 0.583124 0.593341 H\n0.583124 0.426719 0.093341 H\n0.578153 0.513937 0.593525 H\n0.513937 0.578153 0.093525 H\n0.330130 0.168939 0.468002 H\n0.168939 0.330130 0.968002 H\n0.322188 0.156600 0.362736 H\n0.156600 0.322188 0.862736 H\n0.191921 0.210778 0.418589 H\n0.210778 0.191921 0.918589 H\n0.696247 0.760357 0.694901 H\n0.760357 0.696247 0.194901 H\n0.692663 0.741552 0.590342 H\n0.741552 0.692663 0.090342 H\n0.732569 0.615100 0.653148 H\n0.615100 0.732569 0.153148 H\n0.019682 0.069230 0.364377 H\n0.069230 0.019682 0.864377 H\n0.886462 0.105345 0.421736 H\n0.105345 0.886462 0.921736 H\n0.877511 0.085338 0.317113 H\n0.085338 0.877511 0.817113 H\n0.547205 0.682200 0.778058 H\n0.682200 0.547205 0.278058 H\n0.584588 0.538323 0.735117 H\n0.538323 0.584588 0.235117 H\n0.432889 0.607071 0.734206 H\n0.607071 0.432889 0.234206 H\n0.788764 0.905151 0.391850 C\n0.905151 0.788764 0.891850 C\n0.452318 0.331530 0.400361 C\n0.331530 0.452318 0.900361 C\n0.273840 0.405094 0.475786 C\n0.405094 0.273840 0.975786 C\n0.470781 0.795983 0.646185 C\n0.795983 0.470781 0.146185 C\n0.262987 0.388153 0.331950 C\n0.388153 0.262987 0.831950 C\n0.970839 0.857517 0.313644 C\n0.857517 0.970839 0.813644 C\n0.983459 0.884297 0.456930 C\n0.884297 0.983459 0.956930 C\n0.520320 0.597971 0.587913 C\n0.597971 0.520320 0.087913 C\n0.288789 0.207975 0.414244 C\n0.207975 0.288789 0.914244 C\n0.677155 0.700426 0.647435 C\n0.700426 0.677155 0.147435 C\n0.925682 0.056164 0.370814 C\n0.056164 0.925682 0.870814 C\n0.526595 0.622305 0.730957 C\n0.622305 0.526596 0.230957 C\n0.548582 0.679534 0.652974 N\n0.679534 0.548582 0.152974 N\n0.319483 0.333261 0.405520 N\n0.333261 0.319483 0.905520 N\n0.917129 0.925685 0.383408 N\n0.925685 0.917129 0.883408 N\n0.804540 0.428126 0.551919 O\n0.428126 0.804540 0.051919 O\n0.800104 0.172939 0.662220 O\n0.172939 0.800104 0.162220 O\n0.803307 0.430718 0.761133 O\n0.430718 0.803307 0.261133 O\n0.051200 0.447725 0.627517 O\n0.447725 0.051200 0.127517 O\n0.056597 0.192440 0.712969 O\n0.192440 0.056597 0.212969 O\n0.594810 0.086937 0.710254 F\n0.086937 0.594810 0.210254 F\n0.977958 0.343763 0.440965 F\n0.343763 0.977958 0.940965 F\n0.933327 0.277538 0.867796 F\n0.277538 0.933327 0.367796 F\n0.575690 0.290751 0.624589 F\n0.290751 0.575690 0.124589 F\n0.160180 0.642522 0.588158 F\n0.642522 0.160180 0.088158 F\n0.964450 0.673898 0.682353 F\n0.673898 0.964450 0.182353 F\n0.708795 0.173196 0.509976 F\n0.173196 0.708795 0.009976 F\n0.745554 0.370174 0.400453 F\n0.370174 0.745554 0.900453 F\n0.248519 0.025266 0.732499 F\n0.025266 0.248519 0.232499 F\n0.860530 0.506049 0.909244 F\n0.506049 0.860530 0.409244 F\n0.889372 0.508314 0.347099 F\n0.508314 0.889372 0.847099 F\n0.172861 0.693221 0.734794 F\n0.693221 0.172861 0.234794 F\n0.074333 0.514672 0.784342 F\n0.514672 0.074333 0.284342 F\n0.267059 0.204030 0.630947 F\n0.204030 0.267059 0.130947 F\n0.253708 0.993366 0.581446 F\n0.993366 0.253708 0.081446 F\n0.766976 0.331299 0.968550 F\n0.331299 0.766976 0.468550 F\n0.266204 0.488210 0.690748 F\n0.488210 0.266204 0.190748 F\n0.074799 0.146415 0.552598 F\n0.146415 0.074799 0.052598 F\n0.705955 0.246492 0.838635 F\n0.246492 0.705955 0.338635 F\n0.956483 0.576768 0.479545 F\n0.576768 0.956483 0.979545 F\n0.726017 0.975389 0.596711 F\n0.975389 0.726017 0.096711 F\n0.635752 0.470520 0.877711 F\n0.470520 0.635752 0.377711 F\n0.727943 0.598351 0.442660 F\n0.598351 0.727943 0.942660 F\n0.060692 0.964281 0.653811 F\n0.964281 0.060692 0.153811 F\n0.524092 0.094562 0.566769 F\n0.094562 0.524092 0.066769 F\n",
"nsites": 174,
"nelements": 7,
"elements": [
"Hg",
"Te",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-N-O-Te",
"density": 2.4860625000786727,
"density_atomic": 0.08060200306857747,
"volume": 2158.755283686412,
"volume_molar": 7.471452979743278,
"formula_full": "Hg2 Te10 H72 C24 N6 O10 F50",
"formula_reduced": "HgTe5H36C12N3(OF5)5",
"formula_anonymous": "AB3C5D5E12F25G36",
"energy": -879.34445579,
"energy_per_atom": -5.053703768908046,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -847.20845579,
"band_gap": 2.0657,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.619282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.438000Z",
"spacegroup": 9
},
{
"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,
"nelements": 7,
"elements": [
"Li",
"Be",
"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,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -349.66625887,
"band_gap": 6.277200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.191000Z",
"spacegroup": 14
},
{
"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,
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"energy_uncorrected": -419.43417466,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:17.416000Z",
"spacegroup": 64
},
{
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{
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{
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{
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],
"chemical_system": "C-Cl-Cr-H-N-O-Zn",
"density": 1.6271816576737763,
"density_atomic": 0.08650047262156124,
"volume": 1410.3969181041225,
"volume_molar": 6.961974400240342,
"formula_full": "Zn2 Cr2 H56 C12 N24 Cl10 O16",
"formula_reduced": "ZnCrH28C6N12Cl5O8",
"formula_anonymous": "ABC5D6E8F12G28",
"energy": -726.47793671,
"energy_per_atom": -5.954737186147541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -696.68393671,
"band_gap": 3.4335,
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"is_magnetic": true,
"total_magnetization": 2.0148159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.368000Z",
"spacegroup": 2
},
{
"id": "mp-541083",
"created_at": "2022-09-04T14:48:04.970196Z",
"structure_string": "K2 P2 H10 C4 S4 N6 O6\n1.0\n6.760728 0.000000 0.000000\n-0.756840 -6.987428 0.000000\n-2.127538 0.228260 -10.293337\nK P H C S N O\n2 2 10 4 4 6 6\ndirect\n0.666473 0.640773 0.288711 K\n0.333527 0.359227 0.711289 K\n0.091990 0.197132 0.262270 P\n0.908010 0.802868 0.737730 P\n0.154658 0.872632 0.270908 H\n0.845342 0.127368 0.729092 H\n0.968430 0.411187 0.094928 H\n0.031570 0.588813 0.905072 H\n0.420979 0.142563 0.990080 H\n0.579021 0.857437 0.009920 H\n0.154989 0.588541 0.392136 H\n0.845011 0.411459 0.607864 H\n0.105687 0.756323 0.476009 H\n0.894313 0.243677 0.523991 H\n0.300011 0.987087 0.128780 C\n0.699989 0.012913 0.871220 C\n0.193021 0.290854 0.030439 C\n0.806979 0.709146 0.969561 C\n0.320854 0.334047 0.390775 S\n0.679146 0.665953 0.609225 S\n0.823658 0.150876 0.308772 S\n0.176342 0.849124 0.691228 S\n0.168859 0.990365 0.211383 N\n0.831141 0.009635 0.788617 N\n0.066979 0.306035 0.114741 N\n0.933021 0.693965 0.885259 N\n0.317645 0.144909 0.050775 N\n0.682355 0.855091 0.949225 N\n0.399319 0.849312 0.119574 O\n0.600681 0.150688 0.880426 O\n0.082525 0.705041 0.385714 O\n0.917475 0.294959 0.614286 O\n0.801385 0.600030 0.063202 O\n0.198615 0.399970 0.936798 O\n",
"nsites": 34,
"nelements": 7,
"elements": [
"K",
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-P-S",
"density": 1.729878083269496,
"density_atomic": 0.06992168989363144,
"volume": 486.25827052696513,
"volume_molar": 8.612693384786892,
"formula_full": "K2 P2 H10 C4 S4 N6 O6",
"formula_reduced": "KPH5C2S2(NO)3",
"formula_anonymous": "ABC2D2E3F3G5",
"energy": -213.50352286,
"energy_per_atom": -6.279515378235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -205.20352286,
"band_gap": 3.4045,
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"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.784000Z",
"spacegroup": 2
}
]
}