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"elements": [
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],
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"formula_full": "Ba20 Zn5 Hg99",
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"updated_at": "2021-11-28T01:37:47.791000Z",
"spacegroup": 216
},
{
"id": "mp-1094152",
"created_at": "2022-09-04T14:43:56.948036Z",
"structure_string": "Ce14 Se28\n1.0\n4.304635 21.188601 0.000000\n-4.304635 21.188601 0.000000\n0.000000 6.462809 19.387943\nCe Se\n14 28\ndirect\n0.928533 0.928533 0.159323 Ce\n0.071467 0.071467 0.840677 Ce\n0.937650 0.937650 0.913301 Ce\n0.062350 0.062350 0.086699 Ce\n0.630611 0.630611 0.708898 Ce\n0.369389 0.369389 0.291102 Ce\n0.619295 0.619295 0.120311 Ce\n0.380705 0.380705 0.879689 Ce\n0.706662 0.706662 0.865565 Ce\n0.293338 0.293338 0.134435 Ce\n0.720969 0.720969 0.209747 Ce\n0.279031 0.279031 0.790253 Ce\n0.715765 0.715765 0.478213 Ce\n0.284235 0.284235 0.521787 Ce\n0.903522 0.903522 0.051336 Se\n0.096478 0.096478 0.948664 Se\n0.995555 0.995555 0.108490 Se\n0.004445 0.004445 0.891510 Se\n0.158194 0.659606 0.244011 Se\n0.659606 0.158194 0.244011 Se\n0.841806 0.340394 0.755989 Se\n0.340394 0.841806 0.755989 Se\n0.684483 0.684483 0.754668 Se\n0.315517 0.315517 0.245332 Se\n0.328397 0.827779 0.151744 Se\n0.827779 0.328397 0.151744 Se\n0.671603 0.172221 0.848256 Se\n0.172221 0.671603 0.848256 Se\n0.652949 0.652949 0.568777 Se\n0.347051 0.347051 0.431223 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.003483 0.503592 0.138980 Se\n0.503592 0.003483 0.138980 Se\n0.996517 0.496408 0.861020 Se\n0.496408 0.996517 0.861020 Se\n0.657749 0.657749 0.205051 Se\n0.342251 0.342251 0.794949 Se\n0.655122 0.655122 0.984528 Se\n0.344878 0.344878 0.015472 Se\n0.716880 0.716880 0.345136 Se\n0.283120 0.283120 0.654864 Se\n",
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"elements": [
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],
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"formula_full": "Ce14 Se28",
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"updated_at": "2021-11-28T01:36:10.747000Z",
"spacegroup": 12
},
{
"id": "mp-728513",
"created_at": "2022-09-04T14:41:59.772763Z",
"structure_string": "Sb32 S56 N16\n1.0\n10.405624 0.000000 0.000000\n0.000000 13.068603 0.000000\n0.000000 0.000000 25.994565\nSb S N\n32 56 16\ndirect\n0.023299 0.690753 0.262723 Sb\n0.976701 0.190753 0.237277 Sb\n0.476701 0.309247 0.762723 Sb\n0.523299 0.809247 0.737277 Sb\n0.976701 0.309247 0.737277 Sb\n0.023299 0.809247 0.762723 Sb\n0.523299 0.690753 0.237277 Sb\n0.476701 0.190753 0.262723 Sb\n0.152131 0.410415 0.172368 Sb\n0.847869 0.910415 0.327632 Sb\n0.347869 0.589585 0.672368 Sb\n0.652131 0.089585 0.827632 Sb\n0.847869 0.589585 0.827632 Sb\n0.152131 0.089585 0.672368 Sb\n0.652131 0.410415 0.327632 Sb\n0.347869 0.910415 0.172368 Sb\n0.280101 0.403536 0.329319 Sb\n0.719899 0.903536 0.170681 Sb\n0.219899 0.596464 0.829319 Sb\n0.780101 0.096464 0.670681 Sb\n0.719899 0.596464 0.670681 Sb\n0.280101 0.096464 0.829319 Sb\n0.780101 0.403536 0.170681 Sb\n0.219899 0.903536 0.329319 Sb\n0.034205 0.799206 0.129938 Sb\n0.965795 0.299206 0.370062 Sb\n0.465795 0.200794 0.629938 Sb\n0.534205 0.700794 0.870062 Sb\n0.965795 0.200794 0.870062 Sb\n0.034205 0.700794 0.629938 Sb\n0.534205 0.799206 0.370062 Sb\n0.465795 0.299206 0.129938 Sb\n0.466250 0.444592 0.385852 S\n0.533750 0.944592 0.114148 S\n0.033750 0.555408 0.885852 S\n0.966250 0.055408 0.614148 S\n0.533750 0.555408 0.614148 S\n0.466250 0.055408 0.885852 S\n0.966250 0.444592 0.114148 S\n0.033750 0.944592 0.385852 S\n0.970612 0.363800 0.278215 S\n0.029388 0.863800 0.221785 S\n0.529388 0.636200 0.778215 S\n0.470612 0.136200 0.721785 S\n0.029388 0.636200 0.721785 S\n0.970612 0.136200 0.778215 S\n0.470612 0.363800 0.221785 S\n0.529388 0.863800 0.278215 S\n0.149827 0.220500 0.175584 S\n0.850173 0.720500 0.324416 S\n0.350173 0.779500 0.675584 S\n0.649827 0.279500 0.824416 S\n0.850173 0.779500 0.824416 S\n0.149827 0.279500 0.675584 S\n0.649827 0.220500 0.324416 S\n0.350173 0.720500 0.175584 S\n0.139057 0.405726 0.405220 S\n0.860943 0.905726 0.094780 S\n0.360943 0.594274 0.905220 S\n0.639057 0.094274 0.594780 S\n0.860943 0.594274 0.594780 S\n0.139057 0.094274 0.905220 S\n0.639057 0.405726 0.094780 S\n0.360943 0.905726 0.405220 S\n0.296047 0.213677 0.324451 S\n0.703953 0.713677 0.175549 S\n0.203953 0.786323 0.824451 S\n0.796047 0.286323 0.675549 S\n0.703953 0.786323 0.675549 S\n0.296047 0.286323 0.824451 S\n0.796047 0.213677 0.175549 S\n0.203953 0.713677 0.324451 S\n0.017518 0.214590 0.518254 S\n0.982482 0.714590 0.981746 S\n0.482482 0.785410 0.018254 S\n0.517518 0.285410 0.481746 S\n0.982482 0.785410 0.481746 S\n0.017518 0.285410 0.018254 S\n0.517518 0.214590 0.981746 S\n0.482482 0.714590 0.518254 S\n0.799052 0.419625 0.402881 S\n0.200948 0.919625 0.097119 S\n0.700948 0.580375 0.902881 S\n0.299052 0.080375 0.597119 S\n0.200948 0.580375 0.597119 S\n0.799052 0.080375 0.902881 S\n0.299052 0.419625 0.097119 S\n0.700948 0.919625 0.402881 S\n0.976040 0.193940 0.046481 N\n0.023960 0.693940 0.453519 N\n0.523960 0.806060 0.546481 N\n0.476040 0.306060 0.953519 N\n0.023960 0.806060 0.953519 N\n0.976040 0.306060 0.546481 N\n0.476040 0.193940 0.453519 N\n0.523960 0.693940 0.046481 N\n0.058978 0.370083 0.984715 N\n0.941022 0.870083 0.515285 N\n0.441022 0.629917 0.484715 N\n0.558978 0.129917 0.015285 N\n0.941022 0.629917 0.015285 N\n0.058978 0.129917 0.484715 N\n0.558978 0.370083 0.515285 N\n0.441022 0.870083 0.984715 N\n",
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"elements": [
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"S",
"N"
],
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"density": 2.7790883117749003,
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"volume": 3534.9221054284308,
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"formula_full": "Sb32 S56 N16",
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"formula_anonymous": "A2B4C7",
"energy": -480.7693044,
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"updated_at": "2021-11-28T01:35:35.042000Z",
"spacegroup": 61
},
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
"structure_string": "Rb36 Mg12 B58 O116 F2\n1.0\n-11.201579 -0.000000 0.035545\n-5.600790 10.010119 0.017773\n0.025968 0.000000 -31.502944\nRb Mg B O F\n36 12 58 116 2\ndirect\n0.506499 0.672691 0.269016 Rb\n0.820810 0.672691 0.230984 Rb\n0.493501 0.327309 0.730984 Rb\n0.179190 0.327309 0.769016 Rb\n0.164147 0.984560 0.233597 Rb\n0.851294 0.984560 0.266403 Rb\n0.835853 0.015440 0.766403 Rb\n0.148706 0.015440 0.733597 Rb\n0.498082 0.362231 0.229678 Rb\n0.139687 0.362231 0.270322 Rb\n0.501918 0.637769 0.770322 Rb\n0.860313 0.637769 0.729678 Rb\n0.518742 0.747456 0.380010 Rb\n0.733801 0.747456 0.119990 Rb\n0.481258 0.252544 0.619990 Rb\n0.266199 0.252544 0.880010 Rb\n0.190389 0.696493 0.428477 Rb\n0.113117 0.696493 0.071523 Rb\n0.809611 0.303507 0.571523 Rb\n0.886883 0.303507 0.928477 Rb\n0.791183 0.384683 0.435027 Rb\n0.824133 0.384683 0.064973 Rb\n0.208817 0.615317 0.564973 Rb\n0.175867 0.615317 0.935027 Rb\n0.465559 0.360961 0.097872 Rb\n0.173480 0.360961 0.402128 Rb\n0.534441 0.639039 0.902128 Rb\n0.826520 0.639039 0.597872 Rb\n0.128678 0.050956 0.108540 Rb\n0.820366 0.050956 0.391460 Rb\n0.871322 0.949044 0.891460 Rb\n0.179634 0.949044 0.608540 Rb\n0.495075 0.053322 0.436974 Rb\n0.451603 0.053322 0.063026 Rb\n0.504925 0.946678 0.563026 Rb\n0.548397 0.946678 0.936974 Rb\n0.126458 0.077501 0.345325 Mg\n0.796041 0.077501 0.154675 Mg\n0.873542 0.922499 0.654675 Mg\n0.203959 0.922499 0.845325 Mg\n0.430315 0.693827 0.160688 Mg\n0.875858 0.693827 0.339312 Mg\n0.569685 0.306173 0.839312 Mg\n0.124142 0.306173 0.660688 Mg\n0.474997 0.675998 0.511765 Mg\n0.849005 0.675998 0.988235 Mg\n0.525003 0.324002 0.488235 Mg\n0.150995 0.324002 0.011765 Mg\n0.241468 0.777018 0.329939 B\n0.981514 0.777018 0.170061 B\n0.758532 0.222982 0.670061 B\n0.018486 0.222982 0.829939 B\n0.365853 0.519734 0.333641 B\n0.114413 0.519734 0.166359 B\n0.634147 0.480266 0.666359 B\n0.885587 0.480266 0.833641 B\n0.218653 0.653324 0.196546 B\n0.128023 0.653324 0.303454 B\n0.781347 0.346676 0.803454 B\n0.871977 0.346676 0.696546 B\n0.414738 0.690942 0.070474 B\n0.894320 0.690942 0.429526 B\n0.585262 0.309058 0.929526 B\n0.105680 0.309058 0.570474 B\n0.737895 0.489305 0.173651 B\n0.772799 0.489305 0.326349 B\n0.262105 0.510695 0.826349 B\n0.227201 0.510695 0.673651 B\n0.622296 0.381219 0.338303 B\n0.996485 0.381219 0.161697 B\n0.377704 0.618781 0.661697 B\n0.003515 0.618781 0.838303 B\n0.473754 0.368187 0.396077 B\n0.158059 0.368187 0.103923 B\n0.526246 0.631813 0.603923 B\n0.841941 0.631813 0.896077 B\n0.496308 0.007384 0.250000 B\n0.503692 0.992616 0.750000 B\n0.368243 0.088012 0.319863 B\n0.543745 0.088012 0.180137 B\n0.631757 0.911988 0.680137 B\n0.456255 0.911988 0.819863 B\n0.442949 0.937864 0.178814 B\n0.619187 0.937864 0.321186 B\n0.557051 0.062136 0.821186 B\n0.380813 0.062136 0.678814 B\n0.097709 0.094537 0.439296 B\n0.807754 0.094537 0.060704 B\n0.902291 0.905463 0.560704 B\n0.192246 0.905463 0.939296 B\n0.821614 0.844414 0.493348 B\n0.333972 0.844414 0.006652 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O\n0.403671 0.846308 0.841482 O\n0.184243 0.458698 0.125616 O\n0.357059 0.458698 0.374384 O\n0.815757 0.541302 0.874384 O\n0.642941 0.541302 0.625616 O\n0.333820 0.658044 0.206024 O\n0.008136 0.658044 0.293976 O\n0.666180 0.341956 0.793976 O\n0.991864 0.341956 0.706024 O\n0.035960 0.128854 0.401071 O\n0.835185 0.128854 0.098929 O\n0.964040 0.871146 0.598929 O\n0.164815 0.871146 0.901071 O\n0.386177 0.642329 0.105547 O\n0.971494 0.642329 0.394453 O\n0.613823 0.357671 0.894453 O\n0.028506 0.357671 0.605547 O\n0.976864 0.132140 0.304284 O\n0.890996 0.132140 0.195716 O\n0.023136 0.867860 0.695716 O\n0.109004 0.867860 0.804284 O\n0.249862 0.889337 0.333811 O\n0.860801 0.889337 0.166189 O\n0.750138 0.110663 0.666189 O\n0.139199 0.110663 0.833811 O\n0.493242 0.014526 0.342707 O\n0.492232 0.014526 0.157293 O\n0.506758 0.985474 0.657293 O\n0.507768 0.985474 0.842707 O\n0.373815 0.091349 0.275913 O\n0.534836 0.091349 0.224087 O\n0.626185 0.908651 0.724087 O\n0.465164 0.908651 0.775913 O\n0.381027 0.882888 0.156117 O\n0.736085 0.882888 0.343883 O\n0.618973 0.117112 0.843883 O\n0.263915 0.117112 0.656117 O\n0.347568 0.656514 0.344526 O\n0.995919 0.656514 0.155474 O\n0.652432 0.343486 0.655474 O\n0.004081 0.343486 0.844526 O\n0.463262 0.920772 0.222489 O\n0.615966 0.920772 0.277511 O\n0.536738 0.079228 0.777511 O\n0.384034 0.079228 0.722489 O\n0.096432 0.776614 0.188875 O\n0.126955 0.776614 0.311125 O\n0.903568 0.223386 0.811125 O\n0.873045 0.223386 0.688875 O\n0.155865 0.960790 0.453624 O\n0.883345 0.960790 0.046376 O\n0.844135 0.039210 0.546376 O\n0.116655 0.039210 0.953624 O\n0.279863 0.788653 0.504079 O\n0.931484 0.788653 0.995921 O\n0.720137 0.211347 0.495921 O\n0.068516 0.211347 0.004079 O\n0.753008 0.369053 0.190418 O\n0.877939 0.369053 0.309582 O\n0.246992 0.630947 0.809582 O\n0.122061 0.630947 0.690418 O\n0.603652 0.332851 0.380710 O\n0.063497 0.332851 0.119290 O\n0.396348 0.667149 0.619290 O\n0.936503 0.667149 0.880710 O\n0.999559 0.264508 0.183554 O\n0.735933 0.264508 0.316446 O\n0.000441 0.735492 0.816446 O\n0.264067 0.735492 0.683554 O\n0.105046 0.188343 0.465615 O\n0.706612 0.188343 0.034385 O\n0.894954 0.811657 0.534385 O\n0.293388 0.811657 0.965615 O\n0.786941 0.661441 0.437269 O\n0.551618 0.661441 0.062731 O\n0.213059 0.338559 0.562731 O\n0.448382 0.338559 0.937269 O\n0.542318 0.684789 0.567088 O\n0.772893 0.684789 0.932912 O\n0.457682 0.315211 0.432912 O\n0.227107 0.315211 0.067088 O\n0.578949 0.710265 0.470250 O\n0.710787 0.710265 0.029750 O\n0.421051 0.289735 0.529750 O\n0.289213 0.289735 0.970250 O\n0.706723 0.813275 0.496727 O\n0.480002 0.813275 0.003273 O\n0.293277 0.186725 0.503273 O\n0.519998 0.186725 0.996727 O\n0.917133 0.767920 0.458906 O\n0.314948 0.767920 0.041094 O\n0.082867 0.232080 0.541094 O\n0.685052 0.232080 0.958906 O\n0.252398 0.989367 0.017392 O\n0.758235 0.989367 0.482608 O\n0.747602 0.010633 0.982608 O\n0.241765 0.010633 0.517392 O\n0.500000 0.500000 0.500000 F\n-0.000000 0.500000 -0.000000 F\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Mg-O-Rb",
"density": 2.7685764803386563,
"density_atomic": 0.06341317915042441,
"volume": 3532.388740022677,
"volume_molar": 9.49667063011411,
"formula_full": "Rb36 Mg12 B58 O116 F2",
"formula_reduced": "Rb18Mg6B29O58F",
"formula_anonymous": "AB6C18D29E58",
"energy": -1642.10337562,
"energy_per_atom": -7.330818641160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1561.48737562,
"band_gap": 3.8247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
},
{
"id": "mp-1197279",
"created_at": "2022-09-04T14:39:26.581189Z",
"structure_string": "Hg8 H96 C96 S16 N16 O32\n1.0\n-15.842175 -0.000000 0.000000\n0.000000 15.842175 0.000000\n7.921087 -7.921087 -14.063797\nHg H C S N O\n8 96 96 16 16 32\ndirect\n0.000000 -0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.500000 -0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 -0.000000 0.000000 Hg\n0.788831 0.191264 0.624399 H\n0.335568 0.691264 0.624399 H\n0.933135 0.835568 0.124399 H\n0.691264 0.335568 0.124399 H\n0.211169 0.808736 0.375601 H\n0.664432 0.308736 0.375601 H\n0.066865 0.164432 0.875601 H\n0.308736 0.664432 0.875601 H\n0.288831 0.433135 0.624399 H\n0.835568 0.933135 0.624399 H\n0.433135 0.288831 0.124399 H\n0.191264 0.788831 0.124399 H\n0.711169 0.566865 0.375601 H\n0.164432 0.066865 0.375601 H\n0.566865 0.711169 0.875601 H\n0.808736 0.211169 0.875601 H\n0.706628 0.262164 0.590937 H\n0.384309 0.762164 0.590937 H\n0.828773 0.884309 0.090937 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}