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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11526",
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"results": [
{
"id": "mp-726396",
"created_at": "2022-09-04T14:44:49.821488Z",
"structure_string": "Sb2 N4 Cl10\n1.0\n3.797673 6.462881 0.000000\n-3.797673 6.462881 0.000000\n0.000000 3.268389 11.630918\nSb N Cl\n2 4 10\ndirect\n0.129317 0.129317 0.748383 Sb\n0.870683 0.870683 0.251617 Sb\n0.796577 0.796577 0.623277 N\n0.203423 0.203423 0.376723 N\n0.397309 0.397309 0.886521 N\n0.602691 0.602691 0.113479 N\n0.932160 0.362734 0.882797 Cl\n0.362734 0.932160 0.882797 Cl\n0.067840 0.637266 0.117203 Cl\n0.637266 0.067840 0.117203 Cl\n0.822731 0.252319 0.668996 Cl\n0.252319 0.822731 0.668996 Cl\n0.177269 0.747681 0.331004 Cl\n0.747681 0.177269 0.331004 Cl\n0.298786 0.298786 0.617598 Cl\n0.701214 0.701214 0.382402 Cl\n",
"nsites": 16,
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"elements": [
"Sb",
"N",
"Cl"
],
"chemical_system": "Cl-N-Sb",
"density": 1.9023487029607504,
"density_atomic": 0.028024138248700065,
"volume": 570.9363784180654,
"volume_molar": 21.489120223988852,
"formula_full": "Sb2 N4 Cl10",
"formula_reduced": "SbN2Cl5",
"formula_anonymous": "AB2C5",
"energy": -53.0717149,
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"updated_at": "2021-11-28T01:36:41.356000Z",
"spacegroup": 12
},
{
"id": "mp-1202021",
"created_at": "2022-09-04T14:41:01.525687Z",
"structure_string": "Sn2 H32 Cl8 O16\n1.0\n0.000000 -7.902691 0.000000\n-8.028395 -3.951346 0.000000\n-1.668924 -3.951346 -11.134522\nSn H Cl O\n2 32 8 16\ndirect\n0.863264 0.250000 0.750000 Sn\n0.136736 0.750000 0.250000 Sn\n0.199838 0.304352 0.618928 H\n0.123117 0.195648 0.881072 H\n0.800162 0.695648 0.381072 H\n0.876883 0.804352 0.118928 H\n0.017420 0.497945 0.641325 H\n0.156691 0.002055 0.858675 H\n0.982580 0.502055 0.358675 H\n0.843309 0.997945 0.141325 H\n0.500495 0.251410 0.588078 H\n0.339982 0.248590 0.911922 H\n0.499505 0.748590 0.411922 H\n0.660018 0.751410 0.088078 H\n0.473346 0.077338 0.612314 H\n0.162998 0.422662 0.887686 H\n0.526654 0.922662 0.387686 H\n0.837002 0.577338 0.112314 H\n0.007287 0.742777 0.575011 H\n0.325075 0.757223 0.924989 H\n0.992713 0.257223 0.424989 H\n0.674925 0.242777 0.075011 H\n0.688856 0.797833 0.660275 H\n0.146963 0.702167 0.839725 H\n0.311144 0.202167 0.339725 H\n0.853037 0.297833 0.160275 H\n0.544396 0.823491 0.586055 H\n0.953942 0.676509 0.913945 H\n0.455604 0.176509 0.413945 H\n0.046058 0.323491 0.086055 H\n0.990901 0.686228 0.717313 H\n0.394442 0.813772 0.782687 H\n0.009099 0.313772 0.282687 H\n0.605558 0.186228 0.217313 H\n0.062536 0.034107 0.621529 Cl\n0.718173 0.465893 0.878471 Cl\n0.937464 0.965893 0.378471 Cl\n0.281827 0.534107 0.121529 Cl\n0.664369 0.091672 0.882529 Cl\n0.638571 0.408328 0.617471 Cl\n0.335631 0.908328 0.117471 Cl\n0.361429 0.591672 0.382529 Cl\n0.053499 0.373322 0.639082 O\n0.065903 0.126678 0.860918 O\n0.946501 0.626678 0.360918 O\n0.934097 0.873322 0.139082 O\n0.944815 0.686148 0.647872 O\n0.278835 0.813852 0.852128 O\n0.055185 0.313852 0.352128 O\n0.721165 0.186148 0.147872 O\n0.550117 0.858373 0.656279 O\n0.064769 0.641627 0.843721 O\n0.449883 0.141627 0.343721 O\n0.935231 0.358373 0.156279 O\n0.425160 0.197929 0.574068 O\n0.197157 0.302071 0.925932 O\n0.574840 0.802071 0.425932 O\n0.802843 0.697929 0.074068 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Sn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sn",
"density": 1.9022918411936303,
"density_atomic": 0.08210180080867303,
"volume": 706.4400467312652,
"volume_molar": 7.334967930890788,
"formula_full": "Sn2 H32 Cl8 O16",
"formula_reduced": "SnH16(ClO2)4",
"formula_anonymous": "AB4C8D16",
"energy": -286.42029494,
"energy_per_atom": -4.938280947241379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.51629494,
"band_gap": 3.3482000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0667608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.677000Z",
"spacegroup": 15
},
{
"id": "mp-1026680",
"created_at": "2022-09-04T14:46:23.736298Z",
"structure_string": "Na1 Mg14 Cr1\n1.0\n6.376122 -0.020537 0.000000\n-3.205847 5.552689 0.000000\n0.000000 0.000000 10.257656\nNa Mg Cr\n1 14 1\ndirect\n0.166777 0.333388 0.125000 Na\n0.167731 0.333865 0.625000 Mg\n0.167150 0.833574 0.625000 Mg\n0.665860 0.332970 0.125000 Mg\n0.666367 0.333543 0.625000 Mg\n0.665860 0.832889 0.125000 Mg\n0.666367 0.832822 0.625000 Mg\n0.332050 0.161165 0.374654 Mg\n0.332050 0.161165 0.875346 Mg\n0.332050 0.670886 0.374654 Mg\n0.332050 0.670886 0.875346 Mg\n0.831114 0.165558 0.379500 Mg\n0.831114 0.165558 0.870500 Mg\n0.838046 0.669024 0.370823 Mg\n0.838046 0.669024 0.879177 Mg\n0.167366 0.833683 0.125000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Cr"
],
"chemical_system": "Cr-Mg-Na",
"density": 1.902239278130752,
"density_atomic": 0.04413877242838415,
"volume": 362.49308985564227,
"volume_molar": 13.643652572737537,
"formula_full": "Na1 Mg14 Cr1",
"formula_reduced": "NaMg14Cr",
"formula_anonymous": "ABC14",
"energy": -31.6312379,
"energy_per_atom": -1.97695236875,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -31.6312379,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.240000Z",
"spacegroup": 38
},
{
"id": "mp-557331",
"created_at": "2022-09-04T14:39:49.357547Z",
"structure_string": "Fe4 S16 N16 Cl12\n1.0\n11.798933 0.000000 0.000000\n0.000000 7.102444 0.000000\n0.000000 1.343752 14.437561\nFe S N Cl\n4 16 16 12\ndirect\n0.403707 0.230524 0.238741 Fe\n0.096293 0.230524 0.738741 Fe\n0.596293 0.769476 0.761259 Fe\n0.903707 0.769476 0.261259 Fe\n0.646292 0.733627 0.175804 S\n0.381440 0.208341 0.537387 S\n0.146292 0.266373 0.324196 S\n0.192051 0.500617 0.890735 S\n0.298983 0.962197 0.971600 S\n0.701017 0.037803 0.028400 S\n0.798983 0.037803 0.528400 S\n0.881440 0.791659 0.962613 S\n0.118560 0.208341 0.037387 S\n0.692051 0.499383 0.609265 S\n0.201017 0.962197 0.471600 S\n0.353708 0.266373 0.824196 S\n0.307949 0.500617 0.390735 S\n0.853708 0.733627 0.675804 S\n0.807949 0.499383 0.109265 S\n0.618560 0.791659 0.462613 S\n0.860210 0.591506 0.014431 N\n0.868149 0.914298 0.603295 N\n0.825451 0.973298 0.001060 N\n0.631851 0.914298 0.103295 N\n0.368149 0.085702 0.896705 N\n0.717718 0.664231 0.681934 N\n0.174549 0.026702 0.998940 N\n0.325451 0.026702 0.498940 N\n0.674549 0.973298 0.501060 N\n0.131851 0.085702 0.396705 N\n0.360210 0.408494 0.485569 N\n0.782282 0.664231 0.181934 N\n0.217718 0.335769 0.818066 N\n0.139790 0.408494 0.985569 N\n0.639790 0.591506 0.514431 N\n0.282282 0.335769 0.318066 N\n0.599058 0.621325 0.900579 Cl\n0.099058 0.378675 0.599421 Cl\n0.862658 0.069839 0.264099 Cl\n0.900942 0.621325 0.400579 Cl\n0.400942 0.378675 0.099421 Cl\n0.436499 0.717313 0.691712 Cl\n0.936499 0.282687 0.808288 Cl\n0.137342 0.930161 0.735901 Cl\n0.637342 0.069839 0.764099 Cl\n0.563501 0.282687 0.308288 Cl\n0.362658 0.930161 0.235901 Cl\n0.063501 0.717313 0.191712 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Fe",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-S",
"density": 1.9022010242768268,
"density_atomic": 0.03967316532261154,
"volume": 1209.8858160088027,
"volume_molar": 15.179380599025983,
"formula_full": "Fe4 S16 N16 Cl12",
"formula_reduced": "FeS4N4Cl3",
"formula_anonymous": "AB3C4D4",
"energy": -264.6758387,
"energy_per_atom": -5.514079972916666,
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"energy_uncorrected": -251.53183870000004,
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"updated_at": "2021-11-28T01:34:39.710000Z",
"spacegroup": 14
},
{
"id": "mp-707929",
"created_at": "2022-09-04T14:47:14.102830Z",
"structure_string": "Li8 B8 H16 C32 O72\n1.0\n5.655964 0.000000 0.000000\n0.000000 16.077508 0.000000\n0.000000 0.000000 16.267432\nLi B H C O\n8 8 16 32 72\ndirect\n0.376816 0.751761 0.154428 Li\n0.623184 0.748239 0.654428 Li\n0.123184 0.251761 0.845572 Li\n0.876816 0.248239 0.345572 Li\n0.623184 0.248239 0.845572 Li\n0.376816 0.251761 0.345572 Li\n0.876816 0.748239 0.154428 Li\n0.123184 0.751761 0.654428 Li\n0.280843 0.557494 0.910216 B\n0.719157 0.942506 0.410216 B\n0.219157 0.057494 0.089784 B\n0.780843 0.442506 0.589784 B\n0.719157 0.442506 0.089784 B\n0.280843 0.057494 0.589784 B\n0.780843 0.942506 0.910216 B\n0.219157 0.557494 0.410216 B\n0.632907 0.771581 0.290751 H\n0.367093 0.728419 0.790751 H\n0.867093 0.271581 0.709249 H\n0.132907 0.228419 0.209249 H\n0.367093 0.228419 0.709249 H\n0.632907 0.271581 0.209249 H\n0.132907 0.728419 0.290751 H\n0.867093 0.771581 0.790751 H\n0.663549 0.854204 0.238057 H\n0.336451 0.645796 0.738057 H\n0.836451 0.354204 0.761943 H\n0.163549 0.145796 0.261943 H\n0.336451 0.145796 0.761943 H\n0.663549 0.354204 0.261943 H\n0.163549 0.645796 0.238057 H\n0.836451 0.854204 0.738057 H\n0.146923 0.654350 0.003942 C\n0.853077 0.845650 0.503942 C\n0.353077 0.154350 0.996058 C\n0.646923 0.345650 0.496058 C\n0.853077 0.345650 0.996058 C\n0.146923 0.154350 0.496058 C\n0.646923 0.845650 0.003942 C\n0.353077 0.654350 0.503942 C\n0.019610 0.667248 0.920813 C\n0.980390 0.832752 0.420813 C\n0.480390 0.167248 0.079187 C\n0.519610 0.332752 0.579187 C\n0.980390 0.332752 0.079187 C\n0.019610 0.167248 0.579187 C\n0.519610 0.832752 0.920813 C\n0.480390 0.667248 0.420813 C\n0.375369 0.425879 0.866879 C\n0.624631 0.074121 0.366879 C\n0.124631 0.925879 0.133121 C\n0.875369 0.574121 0.633121 C\n0.624631 0.574121 0.133121 C\n0.375369 0.925879 0.633121 C\n0.875369 0.074121 0.866879 C\n0.124631 0.425879 0.366879 C\n0.568735 0.486897 0.838062 C\n0.431265 0.013103 0.338062 C\n0.931265 0.986897 0.161938 C\n0.068735 0.513103 0.661938 C\n0.431265 0.513103 0.161938 C\n0.568735 0.986897 0.661938 C\n0.068735 0.013103 0.838062 C\n0.931265 0.486897 0.338062 C\n0.511144 0.561956 0.866809 O\n0.488856 0.938044 0.366809 O\n0.988856 0.061956 0.133191 O\n0.011144 0.438044 0.633191 O\n0.488856 0.438044 0.133191 O\n0.511144 0.061956 0.633191 O\n0.011144 0.938044 0.866809 O\n0.988856 0.561956 0.366809 O\n0.122124 0.696025 0.065997 O\n0.877876 0.803975 0.565997 O\n0.377876 0.196025 0.934003 O\n0.622124 0.303975 0.434003 O\n0.877876 0.303975 0.934003 O\n0.122124 0.196025 0.434003 O\n0.622124 0.803975 0.065997 O\n0.377876 0.696025 0.565997 O\n0.370233 0.351286 0.852423 O\n0.629767 0.148714 0.352423 O\n0.129767 0.851286 0.147577 O\n0.870233 0.648714 0.647577 O\n0.629767 0.648714 0.147577 O\n0.370233 0.851286 0.647577 O\n0.870233 0.148714 0.852423 O\n0.129767 0.351286 0.352423 O\n0.295075 0.590692 0.995669 O\n0.704925 0.909308 0.495669 O\n0.204925 0.090692 0.004331 O\n0.795075 0.409308 0.504331 O\n0.704925 0.409308 0.004331 O\n0.295075 0.090692 0.504331 O\n0.795075 0.909308 0.995669 O\n0.204925 0.590692 0.495669 O\n0.879435 0.722154 0.903896 O\n0.120565 0.777846 0.403896 O\n0.620565 0.222154 0.096104 O\n0.379435 0.277846 0.596104 O\n0.120565 0.277846 0.096104 O\n0.879435 0.222154 0.596104 O\n0.379435 0.777846 0.903896 O\n0.620565 0.722154 0.403896 O\n0.741163 0.469521 0.796787 O\n0.258837 0.030479 0.296787 O\n0.758837 0.969521 0.203213 O\n0.241163 0.530479 0.703213 O\n0.258837 0.530479 0.203213 O\n0.741163 0.969521 0.703213 O\n0.241163 0.030479 0.796787 O\n0.758837 0.469521 0.296787 O\n0.215128 0.467777 0.909478 O\n0.784872 0.032223 0.409478 O\n0.284872 0.967777 0.090522 O\n0.715128 0.532223 0.590522 O\n0.784872 0.532223 0.090522 O\n0.215128 0.967777 0.590522 O\n0.715128 0.032223 0.909478 O\n0.284872 0.467777 0.409478 O\n0.099491 0.609580 0.869279 O\n0.900509 0.890420 0.369279 O\n0.400509 0.109580 0.130721 O\n0.599491 0.390420 0.630721 O\n0.900509 0.390420 0.130721 O\n0.099491 0.109580 0.630721 O\n0.599491 0.890420 0.869279 O\n0.400509 0.609580 0.369279 O\n0.627285 0.794464 0.234749 O\n0.372715 0.705536 0.734749 O\n0.872715 0.294464 0.765251 O\n0.127285 0.205536 0.265251 O\n0.372715 0.205536 0.765251 O\n0.627285 0.294464 0.265251 O\n0.127285 0.705536 0.234749 O\n0.872715 0.794464 0.734749 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
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"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-H-Li-O",
"density": 1.9020918985418895,
"density_atomic": 0.09193789108674136,
"volume": 1479.259513051991,
"volume_molar": 6.550227211888344,
"formula_full": "Li8 B8 H16 C32 O72",
"formula_reduced": "LiBH2C4O9",
"formula_anonymous": "ABC2D4E9",
"energy": -1013.52789491,
"energy_per_atom": -7.452410991985294,
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"band_gap": 3.351,
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"updated_at": "2021-11-28T01:37:55.865000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:46:04.069124Z",
"structure_string": "Rb4 Cr4 H96 S8 O80\n1.0\n12.400272 0.000000 0.000000\n0.000000 12.400272 0.000000\n0.000000 0.000000 12.400272\nRb Cr H S O\n4 4 96 8 80\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.789921 0.474707 0.051514 H\n0.289921 0.025293 0.948485 H\n0.210079 0.974707 0.448486 H\n0.025293 0.948485 0.289921 H\n0.448486 0.210079 0.974707 H\n0.948485 0.289921 0.025293 H\n0.474707 0.051514 0.789921 H\n0.051514 0.789921 0.474707 H\n0.974707 0.448486 0.210079 H\n0.525293 0.551515 0.710079 H\n0.551515 0.710079 0.525293 H\n0.710079 0.525293 0.551515 H\n0.210079 0.525293 0.948485 H\n0.710079 0.974707 0.051514 H\n0.789921 0.025293 0.551515 H\n0.974707 0.051514 0.710079 H\n0.551515 0.789921 0.025293 H\n0.051514 0.710079 0.974707 H\n0.525293 0.948485 0.210079 H\n0.948485 0.210079 0.525293 H\n0.025293 0.551515 0.789921 H\n0.474707 0.448486 0.289921 H\n0.448486 0.289921 0.474707 H\n0.289921 0.474707 0.448486 H\n0.806628 0.463023 0.920434 H\n0.306628 0.036977 0.079566 H\n0.193372 0.963023 0.579566 H\n0.036977 0.079566 0.306628 H\n0.579566 0.193372 0.963023 H\n0.079566 0.306628 0.036977 H\n0.463023 0.920434 0.806628 H\n0.920434 0.806628 0.463023 H\n0.963023 0.579566 0.193372 H\n0.536977 0.420434 0.693372 H\n0.420434 0.693372 0.536977 H\n0.693372 0.536977 0.420434 H\n0.193372 0.536977 0.079566 H\n0.693372 0.963023 0.920434 H\n0.806628 0.036977 0.420434 H\n0.963023 0.920434 0.693372 H\n0.420434 0.806628 0.036977 H\n0.920434 0.693372 0.963023 H\n0.536977 0.079566 0.193372 H\n0.079566 0.193372 0.536977 H\n0.036977 0.420434 0.806628 H\n0.463023 0.579566 0.306628 H\n0.579566 0.306628 0.463023 H\n0.825838 0.214637 0.118804 H\n0.298126 0.219801 0.504176 H\n0.798126 0.280199 0.495824 H\n0.701874 0.719801 0.995824 H\n0.280199 0.495824 0.798126 H\n0.995824 0.701874 0.719801 H\n0.495824 0.798126 0.280199 H\n0.219801 0.504176 0.298126 H\n0.504176 0.298126 0.219801 H\n0.719801 0.995824 0.701874 H\n0.780199 0.004176 0.201874 H\n0.004176 0.201874 0.780199 H\n0.201874 0.780199 0.004176 H\n0.701874 0.780199 0.495824 H\n0.201874 0.719801 0.504176 H\n0.298126 0.280199 0.004176 H\n0.719801 0.504176 0.201874 H\n0.004176 0.298126 0.280199 H\n0.504176 0.201874 0.719801 H\n0.780199 0.495824 0.701874 H\n0.495824 0.701874 0.780199 H\n0.280199 0.004176 0.298126 H\n0.219801 0.995824 0.798126 H\n0.995824 0.798126 0.219801 H\n0.798126 0.219801 0.995824 H\n0.325838 0.214637 0.381196 H\n0.825838 0.285363 0.618804 H\n0.674162 0.714637 0.118804 H\n0.285363 0.618804 0.825838 H\n0.118804 0.674162 0.714637 H\n0.618804 0.825838 0.285363 H\n0.214637 0.381196 0.325838 H\n0.381196 0.325838 0.214637 H\n0.714637 0.118804 0.674162 H\n0.785363 0.881196 0.174162 H\n0.881196 0.174162 0.785363 H\n0.174162 0.785363 0.881196 H\n0.674162 0.785363 0.618804 H\n0.174162 0.714637 0.381196 H\n0.325838 0.285363 0.881196 H\n0.714637 0.381196 0.174162 H\n0.881196 0.325838 0.285363 H\n0.381196 0.174162 0.714637 H\n0.785363 0.618804 0.674162 H\n0.618804 0.674162 0.785363 H\n0.285363 0.881196 0.325838 H\n0.214637 0.118804 0.825838 H\n0.118804 0.825838 0.214637 H\n0.306628 0.463023 0.579566 H\n0.190436 0.309564 0.690436 S\n0.309564 0.690436 0.190436 S\n0.690436 0.190436 0.309564 S\n0.809564 0.809564 0.809564 S\n0.809564 0.690436 0.309564 S\n0.690436 0.309564 0.809564 S\n0.309564 0.809564 0.690436 S\n0.190436 0.190436 0.190436 S\n0.840177 0.491592 0.988143 O\n0.340177 0.008408 0.011857 O\n0.159823 0.991592 0.511857 O\n0.008408 0.011857 0.340177 O\n0.511857 0.159823 0.991592 O\n0.011857 0.340177 0.008408 O\n0.491592 0.988143 0.840177 O\n0.988143 0.840177 0.491592 O\n0.991592 0.511857 0.159823 O\n0.508408 0.488143 0.659823 O\n0.488143 0.659823 0.508408 O\n0.659823 0.508408 0.488143 O\n0.159823 0.508408 0.011857 O\n0.659823 0.991592 0.988143 O\n0.840177 0.008408 0.488143 O\n0.991592 0.988143 0.659823 O\n0.488143 0.840177 0.008408 O\n0.988143 0.659823 0.991592 O\n0.508408 0.011857 0.159823 O\n0.011857 0.159823 0.508408 O\n0.008408 0.488143 0.840177 O\n0.491592 0.511857 0.340177 O\n0.511857 0.340177 0.491592 O\n0.340177 0.491592 0.511857 O\n0.358143 0.203832 0.453482 O\n0.858143 0.296168 0.546518 O\n0.641857 0.703832 0.046518 O\n0.296168 0.546518 0.858143 O\n0.046518 0.641857 0.703832 O\n0.546518 0.858143 0.296168 O\n0.203832 0.453482 0.358143 O\n0.453482 0.358143 0.203832 O\n0.703832 0.046518 0.641857 O\n0.796168 0.953482 0.141857 O\n0.953482 0.141857 0.796168 O\n0.141857 0.796168 0.953482 O\n0.641857 0.796168 0.546518 O\n0.141857 0.703832 0.453482 O\n0.358143 0.296168 0.953482 O\n0.703832 0.453482 0.141857 O\n0.953482 0.358143 0.296168 O\n0.453482 0.141857 0.703832 O\n0.796168 0.546518 0.641857 O\n0.546518 0.641857 0.796168 O\n0.296168 0.953482 0.358143 O\n0.203832 0.046518 0.858143 O\n0.046518 0.858143 0.203832 O\n0.858143 0.203832 0.046518 O\n0.579352 0.186145 0.263665 O\n0.079352 0.313855 0.736335 O\n0.420648 0.686145 0.236335 O\n0.313855 0.736335 0.079352 O\n0.236335 0.420648 0.686145 O\n0.736335 0.079352 0.313855 O\n0.186145 0.263665 0.579352 O\n0.263665 0.579352 0.186145 O\n0.686145 0.236335 0.420648 O\n0.813855 0.763665 0.920648 O\n0.763665 0.920648 0.813855 O\n0.920648 0.813855 0.763665 O\n0.420648 0.813855 0.736335 O\n0.920648 0.686145 0.263665 O\n0.579352 0.313855 0.763665 O\n0.686145 0.263665 0.920648 O\n0.763665 0.579352 0.313855 O\n0.263665 0.920648 0.686145 O\n0.813855 0.736335 0.420648 O\n0.736335 0.420648 0.813855 O\n0.313855 0.763665 0.579352 O\n0.186145 0.236335 0.079352 O\n0.236335 0.079352 0.186145 O\n0.079352 0.186145 0.236335 O\n0.260431 0.260431 0.260431 O\n0.239569 0.760431 0.260431 O\n0.760431 0.260431 0.239569 O\n0.739569 0.739569 0.739569 O\n0.739569 0.760431 0.239569 O\n0.760431 0.239569 0.739569 O\n0.239569 0.739569 0.760431 O\n0.260431 0.239569 0.760431 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Rb",
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-Rb-S",
"density": 1.9011967856916328,
"density_atomic": 0.10069492763941536,
"volume": 1906.7494709122248,
"volume_molar": 5.980580056192157,
"formula_full": "Rb4 Cr4 H96 S8 O80",
"formula_reduced": "RbCrH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.89920155,
"energy_per_atom": -5.640100008072917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.94320155,
"band_gap": 5.227399999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9982533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.970000Z",
"spacegroup": 205
}
]
}