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{
"id": "mp-1204652",
"created_at": "2022-09-04T14:44:24.641573Z",
"structure_string": "B12 H120 C36 N18 Cl30\n1.0\n-5.183547 -8.978167 -0.000000\n-5.183547 8.978167 0.000000\n-0.000000 0.000000 -31.329622\nB H C N Cl\n12 120 36 18 30\ndirect\n0.300788 0.612677 0.437486 B\n0.387323 0.688111 0.770820 B\n0.311889 0.699212 0.104153 B\n0.699211 0.311889 0.229180 B\n0.688111 0.387322 0.562514 B\n0.612678 0.300789 0.895847 B\n0.395479 0.716118 0.391540 B\n0.283882 0.679360 0.724874 B\n0.320640 0.604521 0.058207 B\n0.604519 0.320638 0.275127 B\n0.679362 0.283881 0.608461 B\n0.716119 0.395481 0.941794 B\n0.165566 0.920019 0.439944 H\n0.079981 0.245547 0.773278 H\n0.754453 0.834434 0.106611 H\n0.834441 0.754466 0.226723 H\n0.245534 0.079975 0.560057 H\n0.920025 0.165559 0.893390 H\n0.069342 0.824261 0.393903 H\n0.175739 0.245081 0.727237 H\n0.754919 0.930658 0.060570 H\n0.930657 0.754917 0.272763 H\n0.245083 0.175741 0.606097 H\n0.824259 0.069343 0.939430 H\n0.560202 0.821752 0.516972 H\n0.178248 0.738450 0.850306 H\n0.261550 0.439798 0.183639 H\n0.439797 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0.329779 H\n0.545998 0.868520 0.663113 H\n0.131480 0.677478 0.996446 H\n0.677480 0.131478 0.336887 H\n0.868522 0.546002 0.670221 H\n0.453998 0.322520 0.003554 H\n0.159097 0.461852 0.316434 H\n0.538148 0.697245 0.649768 H\n0.302755 0.840903 0.983101 H\n0.840904 0.302754 0.350231 H\n0.697246 0.538150 0.683565 H\n0.461850 0.159096 0.016898 H\n0.192354 0.428315 0.370926 H\n0.571685 0.764040 0.704260 H\n0.235960 0.807646 0.037593 H\n0.807645 0.235960 0.295739 H\n0.764040 0.571685 0.629073 H\n0.428315 0.192355 0.962407 H\n0.440586 0.713195 0.291269 H\n0.286805 0.727391 0.624603 H\n0.272609 0.559414 0.957936 H\n0.559416 0.272610 0.375398 H\n0.727390 0.286807 0.708732 H\n0.713193 0.440584 0.042065 H\n0.411922 0.852785 0.316621 H\n0.147215 0.559136 0.649955 H\n0.440864 0.588078 0.983288 H\n0.588080 0.440863 0.350046 H\n0.559137 0.147216 0.683380 H\n0.852784 0.411920 0.016713 H\n0.260672 0.697733 0.290006 H\n0.302267 0.562939 0.623340 H\n0.437061 0.739328 0.956673 H\n0.739332 0.437063 0.376660 H\n0.562937 0.302268 0.709994 H\n0.697732 0.260668 0.043327 H\n0.956725 0.910474 0.470081 H\n0.089526 0.046251 0.803415 H\n0.953749 0.043275 0.136748 H\n0.043278 0.953751 0.196587 H\n0.046249 0.089527 0.529921 H\n0.910473 0.956722 0.863254 H\n0.910097 0.727874 0.454120 H\n0.272126 0.182223 0.787454 H\n0.817777 0.089903 0.120787 H\n0.089909 0.817781 0.212547 H\n0.182219 0.272128 0.545881 H\n0.727872 0.910091 0.879214 H\n0.851617 0.832113 0.421632 H\n0.167887 0.019504 0.754966 H\n0.980496 0.148383 0.088299 H\n0.148393 0.980503 0.245035 H\n0.019497 0.167890 0.578369 H\n0.832110 0.851607 0.911702 H\n0.018925 0.036410 0.383052 H\n0.963590 0.982515 0.716386 H\n0.017485 0.981075 0.049719 H\n0.981080 0.017494 0.283616 H\n0.982506 0.963585 0.616950 H\n0.036415 0.018920 0.950283 H\n0.195618 0.059262 0.369128 H\n0.940738 0.136356 0.702462 H\n0.863644 0.804382 0.035795 H\n0.804387 0.863648 0.297539 H\n0.136352 0.940739 0.630873 H\n0.059261 0.195613 0.964206 H\n0.174928 0.136271 0.418423 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C\n0.100757 0.161155 0.557576 C\n0.838845 0.939602 0.890909 C\n0.120809 0.043748 0.395810 C\n0.956252 0.077061 0.729144 C\n0.922939 0.879191 0.062477 C\n0.879197 0.922944 0.270858 C\n0.077056 0.956253 0.604192 C\n0.043747 0.120803 0.937525 C\n0.371068 0.687209 0.480547 N\n0.312791 0.683859 0.813881 N\n0.316141 0.628932 0.147214 N\n0.628932 0.316144 0.186119 N\n0.683856 0.312788 0.519453 N\n0.687212 0.371068 0.852786 N\n0.323115 0.647426 0.348255 N\n0.352574 0.675689 0.681589 N\n0.324311 0.676885 0.014922 N\n0.676884 0.324309 0.318411 N\n0.675691 0.352575 0.651745 N\n0.647425 0.323116 0.985078 N\n0.080864 0.901124 0.417853 N\n0.098876 0.179740 0.751187 N\n0.820260 0.919136 0.084520 N\n0.919144 0.820265 0.248816 N\n0.179735 0.098879 0.582150 N\n0.901121 0.080856 0.915483 N\n0.312198 0.433350 0.443009 Cl\n0.566650 0.878847 0.776343 Cl\n0.121153 0.687802 0.109676 Cl\n0.687799 0.121153 0.223656 Cl\n0.878847 0.566646 0.556990 Cl\n0.433354 0.312201 0.890323 Cl\n0.099941 0.559933 0.436143 Cl\n0.440067 0.540007 0.769477 Cl\n0.459993 0.900059 0.102810 Cl\n0.900059 0.459991 0.230524 Cl\n0.540009 0.440068 0.563858 Cl\n0.559932 0.099941 0.897191 Cl\n0.584380 0.725351 0.383113 Cl\n0.274649 0.859029 0.716447 Cl\n0.140971 0.415620 0.049780 Cl\n0.415621 0.140964 0.283554 Cl\n0.859036 0.274657 0.616888 Cl\n0.725343 0.584379 0.950221 Cl\n0.430359 0.911210 0.395509 Cl\n0.088790 0.519149 0.728843 Cl\n0.480851 0.569641 0.062176 Cl\n0.569632 0.480845 0.271160 Cl\n0.519155 0.088788 0.604494 Cl\n0.911212 0.430368 0.937827 Cl\n0.276427 0.999985 0.500002 Cl\n0.000015 0.276442 0.833336 Cl\n0.723558 0.723573 0.166669 Cl\n0.000007 0.718091 0.333340 Cl\n0.281909 0.281915 0.666674 Cl\n0.718085 0.999993 0.000007 Cl\n",
"nsites": 216,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N",
"density": 1.1381889167842298,
"density_atomic": 0.07407196748229888,
"volume": 2916.0829304502804,
"volume_molar": 8.130121238428185,
"formula_full": "B12 H120 C36 N18 Cl30",
"formula_reduced": "B2H20C6N3Cl5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1109.85747096,
"energy_per_atom": -5.138229032222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1084.93947096,
"band_gap": 0.4334,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0119228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.711000Z",
"spacegroup": 152
},
{
"id": "mp-1195594",
"created_at": "2022-09-04T14:42:26.064798Z",
"structure_string": "Ba64 Sn32 S120\n1.0\n0.000000 8.669573 0.000000\n0.000000 0.000000 25.747455\n29.130995 0.000000 0.000000\nBa Sn S\n64 32 120\ndirect\n0.066602 0.728266 0.479747 Ba\n0.933398 0.228266 0.520253 Ba\n0.066602 0.228266 0.020253 Ba\n0.933398 0.728266 0.979747 Ba\n0.945664 0.999455 0.130741 Ba\n0.054336 0.499455 0.869259 Ba\n0.945664 0.499455 0.369259 Ba\n0.054336 0.999455 0.630741 Ba\n0.793782 0.818603 0.118168 Ba\n0.206218 0.318603 0.881832 Ba\n0.793782 0.318603 0.381832 Ba\n0.206218 0.818603 0.618168 Ba\n0.554040 0.898260 0.480854 Ba\n0.445960 0.398260 0.519146 Ba\n0.554040 0.398260 0.019146 Ba\n0.445960 0.898260 0.980854 Ba\n0.084765 0.549730 0.225916 Ba\n0.915235 0.049730 0.774084 Ba\n0.084765 0.049730 0.274084 Ba\n0.915235 0.549730 0.725916 Ba\n0.949713 0.717713 0.252926 Ba\n0.050287 0.217713 0.747074 Ba\n0.949713 0.217713 0.247074 Ba\n0.050287 0.717713 0.752926 Ba\n0.422802 0.632225 0.125114 Ba\n0.577198 0.132225 0.874886 Ba\n0.422802 0.132225 0.374886 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"nsites": 216,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-S-Sn",
"density": 4.197041947808569,
"density_atomic": 0.0332174597073196,
"volume": 6502.60441054749,
"volume_molar": 18.1294440124601,
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{
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{
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{
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"updated_at": "2021-11-28T01:34:28.736000Z",
"spacegroup": 2
},
{
"id": "mp-1200270",
"created_at": "2022-09-04T14:42:23.954399Z",
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"nsites": 216,
"nelements": 5,
"elements": [
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"H",
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],
"chemical_system": "C-Co-H-O-S",
"density": 1.4551365196762904,
"density_atomic": 0.09883316503169372,
"volume": 2185.5011921426712,
"volume_molar": 6.093238801032857,
"formula_full": "Co6 H120 C24 S6 O60",
"formula_reduced": "CoH20C4SO10",
"formula_anonymous": "ABC4D10E20",
"energy": -1188.19735372,
"energy_per_atom": -5.500913674629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1137.14935372,
"band_gap": 2.5478,
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"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.305000Z",
"spacegroup": 167
}
]
}