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{
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"results": [
{
"id": "mp-24132",
"created_at": "2022-09-04T14:45:26.386963Z",
"structure_string": "K1 H18 Ru1 N6 Cl4 O8\n1.0\n9.471792 -3.581572 0.000000\n9.471792 3.581572 0.000000\n8.117491 0.000000 6.053829\nK H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 K\n0.362916 0.801539 0.030042 H\n0.969958 0.198461 0.637084 H\n0.637084 0.969958 0.198461 H\n0.198461 0.637084 0.969958 H\n0.030042 0.362916 0.801539 H\n0.801539 0.030042 0.362916 H\n0.362916 0.030042 0.801539 H\n0.561794 0.188407 0.188407 H\n0.188407 0.188407 0.561794 H\n0.188407 0.561794 0.188407 H\n0.811593 0.438206 0.811593 H\n0.030042 0.801539 0.362916 H\n0.811593 0.811593 0.438206 H\n0.637084 0.198461 0.969958 H\n0.198461 0.969958 0.637084 H\n0.969958 0.637084 0.198461 H\n0.801539 0.362916 0.030042 H\n0.438206 0.811593 0.811593 H\n0.000000 0.000000 0.000000 Ru\n0.900746 0.900746 0.326555 N\n0.673445 0.099254 0.099254 N\n0.326555 0.900746 0.900746 N\n0.900746 0.326555 0.900746 N\n0.099254 0.673445 0.099254 N\n0.099254 0.099254 0.673445 N\n0.814766 0.814766 0.814766 Cl\n0.185234 0.185234 0.185234 Cl\n0.623182 0.623182 0.623182 Cl\n0.376818 0.376818 0.376818 Cl\n0.685566 0.685566 0.018988 O\n0.018988 0.685566 0.685566 O\n0.685566 0.018988 0.685566 O\n0.314434 0.981012 0.314434 O\n0.867237 0.867237 0.867237 O\n0.981012 0.314434 0.314434 O\n0.314434 0.314434 0.981012 O\n0.132763 0.132763 0.132763 O\n",
"nsites": 38,
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"elements": [
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"Ru",
"N",
"Cl",
"O"
],
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"density": 2.0705589536042055,
"density_atomic": 0.09251616306723356,
"volume": 410.73903997061086,
"volume_molar": 6.509285037711277,
"formula_full": "K1 H18 Ru1 N6 Cl4 O8",
"formula_reduced": "KH18RuN6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -195.11573756,
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"updated_at": "2021-11-28T01:37:01.862000Z",
"spacegroup": 166
},
{
"id": "mp-697108",
"created_at": "2022-09-04T14:39:40.511260Z",
"structure_string": "K6 H2 Rh2 C10 N10 O2\n1.0\n7.664886 0.000000 0.000000\n-1.690905 -8.549239 0.000000\n-1.512392 0.241472 -8.902318\nK H Rh C N O\n6 2 2 10 10 2\ndirect\n0.660512 0.369560 0.827105 K\n0.339488 0.630440 0.172895 K\n0.306020 0.088769 0.175191 K\n0.693980 0.911231 0.824809 K\n0.124066 0.308564 0.688165 K\n0.875934 0.691436 0.311835 K\n0.995232 0.069608 0.307318 H\n0.004768 0.930392 0.692682 H\n0.862288 0.191466 0.264025 Rh\n0.137712 0.808534 0.735975 Rh\n0.695965 0.004925 0.192785 C\n0.304035 0.995075 0.807215 C\n0.226585 0.353077 0.398608 C\n0.773415 0.646923 0.601392 C\n0.937676 0.212130 0.062567 C\n0.062324 0.787870 0.937433 C\n0.791563 0.154095 0.470521 C\n0.208437 0.845905 0.529479 C\n0.679680 0.340149 0.208870 C\n0.320320 0.659851 0.791130 C\n0.978454 0.222103 0.941917 N\n0.021546 0.777897 0.058083 N\n0.597714 0.887788 0.144768 N\n0.402286 0.112212 0.855232 N\n0.748569 0.128051 0.588769 N\n0.251431 0.871949 0.411231 N\n0.093765 0.399813 0.338065 N\n0.906235 0.600187 0.661935 N\n0.569957 0.417095 0.172969 N\n0.430043 0.582905 0.827031 N\n0.358290 0.309447 0.464774 O\n0.641710 0.690553 0.535226 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"Rh",
"C",
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],
"chemical_system": "C-H-K-N-O-Rh",
"density": 2.0910168867043764,
"density_atomic": 0.05485468385470433,
"volume": 583.3594827519124,
"volume_molar": 10.978352871290028,
"formula_full": "K6 H2 Rh2 C10 N10 O2",
"formula_reduced": "K3HRhC5N5O",
"formula_anonymous": "ABCD3E5F5",
"energy": -229.09643289,
"energy_per_atom": -7.1592635278125,
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"updated_at": "2021-11-28T01:34:33.323000Z",
"spacegroup": 2
},
{
"id": "mp-753955",
"created_at": "2022-09-04T14:45:32.792203Z",
"structure_string": "K3 H8 Rh1 C4 Cl2 O12\n1.0\n5.994975 5.809252 0.000000\n-5.994975 5.809252 0.000000\n0.000000 2.913700 5.752396\nK H Rh C Cl O\n3 8 1 4 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.769214 0.230786 0.500000 K\n0.230786 0.769214 0.500000 K\n0.873061 0.545611 0.978472 H\n0.545611 0.873061 0.978472 H\n0.377173 0.869732 0.923463 H\n0.869732 0.377173 0.923463 H\n0.622827 0.130268 0.076537 H\n0.130268 0.622827 0.076537 H\n0.454389 0.126939 0.021528 H\n0.126939 0.454389 0.021528 H\n0.000000 0.000000 0.000000 Rh\n0.702779 0.831762 0.392291 C\n0.831762 0.702779 0.392291 C\n0.297221 0.168238 0.607709 C\n0.168238 0.297221 0.607709 C\n0.861403 0.861403 0.820674 Cl\n0.138597 0.138597 0.179326 Cl\n0.572994 0.181830 0.955567 O\n0.181830 0.572994 0.955567 O\n0.787276 0.554872 0.532268 O\n0.554872 0.787276 0.532268 O\n0.762639 0.985159 0.240038 O\n0.985159 0.762639 0.240038 O\n0.237361 0.014841 0.759962 O\n0.014841 0.237361 0.759962 O\n0.445128 0.212724 0.467732 O\n0.212724 0.445128 0.467732 O\n0.818170 0.427006 0.044433 O\n0.427006 0.818170 0.044433 O\n",
"nsites": 30,
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"elements": [
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"H",
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-O-Rh",
"density": 2.2346888556842797,
"density_atomic": 0.0748746647570562,
"volume": 400.6695735779277,
"volume_molar": 8.042961901118192,
"formula_full": "K3 H8 Rh1 C4 Cl2 O12",
"formula_reduced": "K3H8RhC4(ClO6)2",
"formula_anonymous": "AB2C3D4E8F12",
"energy": -183.8809017,
"energy_per_atom": -6.12936339,
"energy_above_hull": null,
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"band_gap": 2.1501,
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"is_magnetic": false,
"total_magnetization": 9.44e-05,
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"updated_at": "2021-11-28T01:36:58.769000Z",
"spacegroup": 12
},
{
"id": "mp-706983",
"created_at": "2022-09-04T14:40:22.163622Z",
"structure_string": "K6 H2 Pt2 S4 Cl4 O12\n1.0\n5.327604 -7.652115 0.000000\n5.327604 7.652115 0.000000\n0.000000 0.000000 7.149768\nK H Pt S Cl O\n6 2 2 4 4 12\ndirect\n0.420090 0.859939 0.101002 K\n0.859939 0.420090 0.101002 K\n0.579910 0.140061 0.601002 K\n0.140061 0.579910 0.601002 K\n0.876528 0.876528 0.282582 K\n0.123472 0.123472 0.782582 K\n0.515164 0.515164 0.533465 H\n0.484836 0.484836 0.033465 H\n0.754915 0.754915 0.749467 Pt\n0.245085 0.245085 0.249467 Pt\n0.543055 0.761449 0.598069 S\n0.761449 0.543055 0.598068 S\n0.456945 0.238551 0.098069 S\n0.238551 0.456945 0.098069 S\n0.770958 0.989758 0.904101 Cl\n0.989758 0.770958 0.904101 Cl\n0.229042 0.010242 0.404101 Cl\n0.010242 0.229042 0.404101 Cl\n0.442764 0.820131 0.711522 O\n0.820131 0.442764 0.711522 O\n0.557236 0.179869 0.211521 O\n0.179869 0.557236 0.211521 O\n0.596291 0.858216 0.427578 O\n0.858216 0.596291 0.427578 O\n0.403709 0.141784 0.927578 O\n0.141784 0.403709 0.927578 O\n0.442285 0.599192 0.536122 O\n0.599192 0.442285 0.536122 O\n0.557715 0.400808 0.036122 O\n0.400808 0.557715 0.036122 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
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"Pt",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-K-O-Pt-S",
"density": 3.101538582762971,
"density_atomic": 0.05146190808141958,
"volume": 582.9554542077221,
"volume_molar": 11.702132673495456,
"formula_full": "K6 H2 Pt2 S4 Cl4 O12",
"formula_reduced": "K3HPtS2(ClO3)2",
"formula_anonymous": "ABC2D2E3F6",
"energy": -163.93697715,
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"energy_uncorrected": -153.23697715,
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"updated_at": "2021-11-28T01:34:51.816000Z",
"spacegroup": 36
},
{
"id": "mp-1205248",
"created_at": "2022-09-04T14:48:19.897369Z",
"structure_string": "K12 H12 Pt4 S8 Br8 O28\n1.0\n7.139833 0.000000 0.000000\n0.000000 8.866062 0.000000\n0.000000 3.672194 21.683405\nK H Pt S Br O\n12 12 4 8 8 28\ndirect\n0.594534 0.645359 0.238467 K\n0.094534 0.354641 0.261533 K\n0.405466 0.354641 0.761533 K\n0.905466 0.645359 0.738467 K\n0.631390 0.728787 0.010059 K\n0.131390 0.271213 0.489941 K\n0.368610 0.271213 0.989941 K\n0.868610 0.728787 0.510059 K\n0.103490 0.886167 0.129958 K\n0.603490 0.113833 0.370042 K\n0.896510 0.113833 0.870042 K\n0.396510 0.886167 0.629958 K\n0.533564 0.965238 0.781302 H\n0.033564 0.034762 0.718698 H\n0.466436 0.034762 0.218698 H\n0.966436 0.965238 0.281302 H\n0.249803 0.556804 0.064314 H\n0.749803 0.443196 0.435686 H\n0.750197 0.443196 0.935686 H\n0.250197 0.556804 0.564314 H\n0.393415 0.465100 0.109707 H\n0.893415 0.534900 0.390293 H\n0.606585 0.534900 0.890293 H\n0.106585 0.465100 0.609707 H\n0.273246 0.782667 0.872268 Pt\n0.773246 0.217333 0.627732 Pt\n0.726754 0.217333 0.127732 Pt\n0.226754 0.782667 0.372268 Pt\n0.426701 0.725339 0.788994 S\n0.926701 0.274661 0.711006 S\n0.573299 0.274661 0.211006 S\n0.073299 0.725339 0.288994 S\n0.416920 0.011439 0.875380 S\n0.916920 0.988561 0.624620 S\n0.583080 0.988561 0.124620 S\n0.083080 0.011439 0.375380 S\n0.113426 0.524662 0.878626 Br\n0.613426 0.475338 0.621374 Br\n0.886574 0.475338 0.121374 Br\n0.386574 0.524662 0.378626 Br\n0.099748 0.818445 0.968506 Br\n0.599748 0.181555 0.531494 Br\n0.900252 0.181555 0.031494 Br\n0.400252 0.818445 0.468506 Br\n0.281442 0.135802 0.880790 O\n0.781442 0.864198 0.619210 O\n0.718558 0.864198 0.119210 O\n0.218558 0.135802 0.380790 O\n0.529837 0.868110 0.752384 O\n0.029837 0.131890 0.747616 O\n0.470163 0.131890 0.247616 O\n0.970163 0.868110 0.252384 O\n0.303710 0.671461 0.742817 O\n0.803710 0.328539 0.757183 O\n0.696290 0.328539 0.257183 O\n0.196290 0.671461 0.242817 O\n0.575009 0.609549 0.809763 O\n0.075009 0.390451 0.690237 O\n0.424991 0.390451 0.190237 O\n0.924991 0.609549 0.309763 O\n0.528095 0.065741 0.814949 O\n0.028095 0.934259 0.685051 O\n0.471905 0.934259 0.185051 O\n0.971905 0.065741 0.314949 O\n0.556085 0.994146 0.926135 O\n0.056085 0.005854 0.573865 O\n0.443915 0.005854 0.073865 O\n0.943915 0.994146 0.426135 O\n0.376637 0.515914 0.066291 O\n0.876637 0.484086 0.433709 O\n0.623363 0.484086 0.933709 O\n0.123363 0.515914 0.566291 O\n",
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"elements": [
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"Br",
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],
"chemical_system": "Br-H-K-O-Pt-S",
"density": 3.151869436400998,
"density_atomic": 0.05245491614300176,
"volume": 1372.6072843909376,
"volume_molar": 11.480603159449412,
"formula_full": "K12 H12 Pt4 S8 Br8 O28",
"formula_reduced": "K3H3PtS2Br2O7",
"formula_anonymous": "AB2C2D3E3F7",
"energy": -379.97688022,
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"updated_at": "2021-11-28T01:38:46.532000Z",
"spacegroup": 14
},
{
"id": "mp-720283",
"created_at": "2022-09-04T14:43:06.296769Z",
"structure_string": "K8 H24 Pt4 C16 N16 O12\n1.0\n6.980295 0.000000 0.000000\n0.000000 11.884213 0.000000\n0.000000 0.000000 13.485198\nK H Pt C N O\n8 24 4 16 16 12\ndirect\n0.795822 0.859795 0.343840 K\n0.295822 0.640205 0.156160 K\n0.204178 0.640205 0.843840 K\n0.704178 0.859795 0.656160 K\n0.204178 0.140205 0.656160 K\n0.704178 0.359795 0.843840 K\n0.795822 0.359795 0.156160 K\n0.295822 0.140205 0.343840 K\n0.854601 0.581131 0.011938 H\n0.354601 0.918869 0.488062 H\n0.145399 0.918869 0.511938 H\n0.645399 0.581131 0.988062 H\n0.145399 0.418869 0.988062 H\n0.645399 0.081131 0.511938 H\n0.854601 0.081131 0.488062 H\n0.354601 0.418869 0.011938 H\n0.760861 0.640529 0.219469 H\n0.260861 0.859471 0.280531 H\n0.239139 0.859471 0.719469 H\n0.739139 0.640529 0.780531 H\n0.239139 0.359471 0.780531 H\n0.739139 0.140529 0.719469 H\n0.760861 0.140529 0.280531 H\n0.260861 0.359471 0.219469 H\n0.740457 0.732103 0.140099 H\n0.240457 0.767897 0.359901 H\n0.259543 0.767897 0.640099 H\n0.759543 0.732103 0.859901 H\n0.259543 0.267897 0.859901 H\n0.759543 0.232103 0.640099 H\n0.740457 0.232103 0.359901 H\n0.240457 0.267897 0.140099 H\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500296 0.833987 0.979804 C\n0.000296 0.666013 0.520196 C\n0.499704 0.666013 0.479804 C\n0.999704 0.833987 0.020196 C\n0.499704 0.166013 0.020196 C\n0.999704 0.333987 0.479804 C\n0.500296 0.333987 0.520196 C\n0.000296 0.166013 0.979804 C\n0.484054 0.975712 0.145789 C\n0.984054 0.524288 0.354211 C\n0.515946 0.524288 0.645789 C\n0.015946 0.975712 0.854211 C\n0.515946 0.024288 0.854211 C\n0.015946 0.475712 0.645789 C\n0.484054 0.475712 0.354211 C\n0.984054 0.024288 0.145789 C\n0.501014 0.735664 0.970007 N\n0.001014 0.764336 0.529993 N\n0.498986 0.764336 0.470007 N\n0.998986 0.735664 0.029993 N\n0.498986 0.264336 0.029993 N\n0.998986 0.235664 0.470007 N\n0.501014 0.235664 0.529993 N\n0.001014 0.264336 0.970007 N\n0.473306 0.961313 0.231962 N\n0.973306 0.538687 0.268038 N\n0.526694 0.538687 0.731962 N\n0.026694 0.961313 0.768038 N\n0.526694 0.038687 0.768038 N\n0.026694 0.461313 0.731962 N\n0.473306 0.461313 0.268038 N\n0.973306 0.038687 0.231962 N\n0.750000 0.527592 0.000000 O\n0.250000 0.972408 0.500000 O\n0.250000 0.472408 0.000000 O\n0.750000 0.027592 0.500000 O\n0.678428 0.704265 0.199913 O\n0.178428 0.795735 0.300087 O\n0.321572 0.795735 0.699913 O\n0.821572 0.704265 0.800087 O\n0.321572 0.295735 0.800087 O\n0.821572 0.204265 0.699913 O\n0.678428 0.204265 0.300087 O\n0.178428 0.295735 0.199913 O\n",
"nsites": 80,
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"elements": [
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"density": 2.5614371931314,
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"volume": 1118.6688153314215,
"volume_molar": 8.420976337185333,
"formula_full": "K8 H24 Pt4 C16 N16 O12",
"formula_reduced": "K2H6PtC4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -513.50599606,
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"updated_at": "2021-11-28T01:36:05.891000Z",
"spacegroup": 60
},
{
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"id": "mp-699253",
"created_at": "2022-09-04T14:42:18.815603Z",
"structure_string": "K8 H8 C12 S8 O28 F24\n1.0\n11.134591 0.000000 0.000000\n0.000000 6.053000 0.000000\n0.000000 3.138874 17.669626\nK H C S O F\n8 8 12 8 28 24\ndirect\n0.590926 0.869728 0.848657 K\n0.909074 0.869728 0.348657 K\n0.409074 0.130272 0.151343 K\n0.090926 0.130272 0.651343 K\n0.817350 0.699132 0.619016 K\n0.682650 0.699132 0.119016 K\n0.182650 0.300868 0.380984 K\n0.317350 0.300868 0.880984 K\n0.799500 0.030541 0.723126 H\n0.700500 0.030541 0.223126 H\n0.200500 0.969459 0.276874 H\n0.299500 0.969459 0.776874 H\n0.679228 0.144438 0.692292 H\n0.820772 0.144438 0.192292 H\n0.320772 0.855562 0.307708 H\n0.179228 0.855562 0.807708 H\n0.380981 0.497767 0.641661 C\n0.119019 0.497767 0.141661 C\n0.619019 0.502233 0.358339 C\n0.880981 0.502233 0.858339 C\n0.304679 0.792326 0.521863 C\n0.195321 0.792326 0.021863 C\n0.695321 0.207674 0.478137 C\n0.804679 0.207674 0.978137 C\n0.372169 0.746240 0.599966 C\n0.127831 0.746240 0.099966 C\n0.627831 0.253760 0.400034 C\n0.872169 0.253760 0.900034 C\n0.494632 0.441744 0.720769 S\n0.005368 0.441744 0.220769 S\n0.505368 0.558256 0.279231 S\n0.994632 0.558256 0.779231 S\n0.146029 0.689785 0.513625 S\n0.353971 0.689785 0.013625 S\n0.853971 0.310215 0.486375 S\n0.646029 0.310215 0.986375 S\n0.464270 0.607580 0.768086 O\n0.035730 0.607580 0.268086 O\n0.535730 0.392420 0.231914 O\n0.964270 0.392420 0.731914 O\n0.611968 0.465348 0.684296 O\n0.888032 0.465348 0.184296 O\n0.388032 0.534652 0.315704 O\n0.111968 0.534652 0.815704 O\n0.465200 0.210535 0.755997 O\n0.034800 0.210535 0.255997 O\n0.534800 0.789465 0.244003 O\n0.965200 0.789465 0.744003 O\n0.157608 0.445675 0.522205 O\n0.342392 0.445675 0.022205 O\n0.842392 0.554325 0.477795 O\n0.657608 0.554325 0.977795 O\n0.079873 0.768038 0.574176 O\n0.420127 0.768038 0.074176 O\n0.920127 0.231962 0.425824 O\n0.579873 0.231962 0.925824 O\n0.115683 0.799618 0.436713 O\n0.384317 0.799618 0.936713 O\n0.884317 0.200382 0.563287 O\n0.615683 0.200382 0.063287 O\n0.717336 0.998303 0.709196 O\n0.782664 0.998303 0.209196 O\n0.282664 0.001697 0.290804 O\n0.217336 0.001697 0.790804 O\n0.270704 0.437670 0.673759 F\n0.229296 0.437670 0.173759 F\n0.729296 0.562330 0.326241 F\n0.770704 0.562330 0.826241 F\n0.406245 0.360874 0.591039 F\n0.093755 0.360874 0.091039 F\n0.593755 0.639126 0.408961 F\n0.906245 0.639126 0.908961 F\n0.315807 0.868886 0.647347 F\n0.184193 0.868886 0.147347 F\n0.684193 0.131114 0.352653 F\n0.815807 0.131114 0.852653 F\n0.485946 0.829585 0.586753 F\n0.014054 0.829585 0.086753 F\n0.514054 0.170415 0.413247 F\n0.985946 0.170415 0.913247 F\n0.300580 0.023671 0.502014 F\n0.199420 0.023671 0.002014 F\n0.699420 0.976329 0.497986 F\n0.800580 0.976329 0.997986 F\n0.372650 0.712295 0.469333 F\n0.127350 0.712295 0.969333 F\n0.627350 0.287705 0.530667 F\n0.872650 0.287705 0.030667 F\n",
"nsites": 88,
"nelements": 6,
"elements": [
"K",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-K-O-S",
"density": 2.266462795783919,
"density_atomic": 0.07389420345964194,
"volume": 1190.8917869053435,
"volume_molar": 8.149679512127161,
"formula_full": "K8 H8 C12 S8 O28 F24",
"formula_reduced": "K2H2C3S2O7F6",
"formula_anonymous": "A2B2C2D3E6F7",
"energy": -518.59952035,
"energy_per_atom": -5.893176367613637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.27552035,
"band_gap": 5.4139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.630000Z",
"spacegroup": 14
}
]
}