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{
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{
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{
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"created_at": "2022-09-04T14:43:11.096113Z",
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H\n0.263466 0.450342 0.129792 H\n0.263466 0.049658 0.129792 H\n0.736534 0.549658 0.870208 H\n0.738645 0.948233 0.556077 H\n0.261355 0.448233 0.443923 H\n0.261355 0.051767 0.443923 H\n0.738645 0.551767 0.556077 H\n0.931643 0.967951 0.588051 H\n0.068357 0.467951 0.411949 H\n0.068357 0.032049 0.411949 H\n0.931643 0.532049 0.588051 H\n0.637747 0.796390 0.455733 H\n0.362253 0.296390 0.544267 H\n0.362253 0.203610 0.544267 H\n0.637747 0.703610 0.455733 H\n0.693800 0.858487 0.513466 H\n0.306200 0.358487 0.486534 H\n0.306200 0.141513 0.486534 H\n0.693800 0.641513 0.513466 H\n0.224481 0.944398 0.497796 H\n0.775519 0.444398 0.502204 H\n0.775519 0.055602 0.502204 H\n0.224481 0.555602 0.497796 H\n0.248949 0.885171 0.426011 H\n0.751051 0.385171 0.573989 H\n0.751051 0.114829 0.573989 H\n0.248949 0.614829 0.426011 H\n0.128892 0.849222 0.579580 H\n0.871108 0.349222 0.420420 H\n0.871108 0.150778 0.420420 H\n0.128892 0.650778 0.579580 H\n0.949671 0.815491 0.568854 H\n0.050329 0.315491 0.431146 H\n0.050329 0.184509 0.431146 H\n0.949671 0.684509 0.568854 H\n0.595154 0.750000 0.809812 C\n0.404846 0.250000 0.190188 C\n0.191866 0.750000 0.296295 C\n0.808134 0.250000 0.703705 C\n0.384163 0.750000 0.739311 Cl\n0.615837 0.250000 0.260689 Cl\n0.746736 0.750000 0.716346 Cl\n0.253264 0.250000 0.283654 Cl\n0.373045 0.750000 0.402046 Cl\n0.626955 0.250000 0.597954 Cl\n0.005777 0.750000 0.360019 Cl\n0.994223 0.250000 0.639981 Cl\n0.714650 0.750000 0.128939 O\n0.285350 0.250000 0.871061 O\n0.169675 0.750000 0.959386 O\n0.830325 0.250000 0.040614 O\n0.672652 0.854238 0.247050 O\n0.327348 0.354238 0.752950 O\n0.327348 0.145762 0.752950 O\n0.672652 0.645762 0.247050 O\n0.512360 0.963395 0.321077 O\n0.487640 0.463395 0.678923 O\n0.487640 0.036605 0.678923 O\n0.512360 0.536605 0.321077 O\n0.692251 0.052088 0.196512 O\n0.307749 0.552088 0.803488 O\n0.307749 0.947912 0.803488 O\n0.692251 0.447912 0.196512 O\n0.893773 0.940611 0.111067 O\n0.106227 0.440611 0.888933 O\n0.106227 0.059389 0.888933 O\n0.893773 0.559389 0.111067 O\n0.511690 0.939198 0.083000 O\n0.488310 0.439198 0.917000 O\n0.488310 0.060802 0.917000 O\n0.511690 0.560802 0.083000 O\n0.913008 0.957567 0.329600 O\n0.086992 0.457567 0.670400 O\n0.086992 0.042433 0.670400 O\n0.913008 0.542433 0.329600 O\n0.502735 0.825120 0.968136 O\n0.497265 0.325120 0.031864 O\n0.497265 0.174880 0.031864 O\n0.502735 0.674880 0.968136 O\n0.820590 0.821987 0.940947 O\n0.179410 0.321987 0.059053 O\n0.179410 0.178013 0.059053 O\n0.820590 0.678013 0.940947 O\n0.607847 0.884025 0.813004 O\n0.392153 0.384025 0.186996 O\n0.392153 0.115975 0.186996 O\n0.607847 0.615975 0.813004 O\n0.368220 0.818159 0.166595 O\n0.631780 0.318159 0.833405 O\n0.631780 0.181841 0.833405 O\n0.368220 0.681841 0.166595 O\n0.208607 0.884368 0.291835 O\n0.791393 0.384368 0.708165 O\n0.791393 0.115632 0.708165 O\n0.208607 0.615632 0.291835 O\n0.040782 0.823614 0.137016 O\n0.959218 0.323614 0.862984 O\n0.959218 0.176386 0.862984 O\n0.040782 0.676386 0.137016 O\n0.581009 0.904993 0.601630 O\n0.418991 0.404993 0.398370 O\n0.418991 0.095007 0.398370 O\n0.581009 0.595007 0.601630 O\n0.081119 0.853158 0.831874 O\n0.918881 0.353158 0.168126 O\n0.918881 0.146842 0.168126 O\n0.081119 0.646842 0.831874 O\n0.782755 0.987245 0.915424 O\n0.217245 0.487245 0.084576 O\n0.217245 0.012755 0.084576 O\n0.782755 0.512755 0.915424 O\n0.837700 0.969994 0.529748 O\n0.162300 0.469994 0.470252 O\n0.162300 0.030006 0.470252 O\n0.837700 0.530006 0.529748 O\n0.732358 0.827114 0.462681 O\n0.267642 0.327114 0.537319 O\n0.267642 0.172886 0.537319 O\n0.732358 0.672886 0.462681 O\n0.262276 0.898742 0.501822 O\n0.737724 0.398742 0.498178 O\n0.737724 0.101258 0.498178 O\n0.262276 0.601258 0.501822 O\n0.041929 0.831551 0.620793 O\n0.958071 0.331551 0.379207 O\n0.958071 0.168449 0.379207 O\n0.041929 0.668449 0.620793 O\n",
"nsites": 220,
"nelements": 6,
"elements": [
"Mg",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mg-O-P",
"density": 1.7375265139671943,
"density_atomic": 0.10624257510155591,
"volume": 2070.7329410050993,
"volume_molar": 5.6682932941370385,
"formula_full": "Mg8 P8 H112 C4 Cl8 O80",
"formula_reduced": "Mg2P2H28C(ClO10)2",
"formula_anonymous": "AB2C2D2E20F28",
"energy": -1215.2840385000002,
"energy_per_atom": -5.524018356818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1155.4120385,
"band_gap": 3.8884,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3301782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.742000Z",
"spacegroup": 11
},
{
"id": "mp-1199669",
"created_at": "2022-09-04T14:41:48.146691Z",
"structure_string": "Zn4 Si12 Ge4 H140 C52 Cl4 O4\n1.0\n-9.819856 0.000000 2.666931\n-0.048596 0.000000 -13.439910\n0.000000 -21.624009 0.000000\nZn Si Ge H C Cl O\n4 12 4 140 52 4 4\ndirect\n0.077014 0.573659 0.438021 Zn\n0.577014 0.073659 0.061979 Zn\n0.922986 0.426341 0.561979 Zn\n0.422986 0.926341 0.938021 Zn\n0.884487 0.753568 0.358326 Si\n0.384487 0.253568 0.141674 Si\n0.115513 0.246432 0.641674 Si\n0.615513 0.746432 0.858326 Si\n0.242907 0.872272 0.436899 Si\n0.742907 0.372272 0.063101 Si\n0.757093 0.127728 0.563101 Si\n0.257093 0.627728 0.936899 Si\n0.212635 0.720221 0.277573 Si\n0.712635 0.220221 0.222427 Si\n0.787365 0.279779 0.722427 Si\n0.287365 0.779779 0.777573 Si\n0.108553 0.729991 0.377287 Ge\n0.608553 0.229991 0.122713 Ge\n0.891447 0.270009 0.622713 Ge\n0.391447 0.770009 0.877287 Ge\n0.941621 0.904300 0.284469 H\n0.441621 0.404300 0.215531 H\n0.058379 0.095700 0.715531 H\n0.558379 0.595700 0.784469 H\n0.929191 0.946778 0.361508 H\n0.429191 0.446778 0.138492 H\n0.070809 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H\n0.390532 0.180370 0.920321 H\n0.884982 0.885880 0.328012 C\n0.384982 0.385880 0.171988 C\n0.115018 0.114120 0.671988 C\n0.615018 0.614120 0.828012 C\n0.788901 0.655913 0.300382 C\n0.288901 0.155913 0.199618 C\n0.211099 0.344087 0.699618 C\n0.711099 0.844087 0.800382 C\n0.778909 0.732970 0.431417 C\n0.278909 0.232970 0.068583 C\n0.221091 0.267030 0.568583 C\n0.721091 0.767030 0.931417 C\n0.156176 0.889082 0.512040 C\n0.656176 0.389082 0.987960 C\n0.843824 0.110918 0.487960 C\n0.343824 0.610918 0.012040 C\n0.280024 0.001075 0.395839 C\n0.780024 0.501075 0.104161 C\n0.719976 0.998925 0.604161 C\n0.219976 0.498925 0.895839 C\n0.411934 0.847603 0.458314 C\n0.911934 0.347603 0.041686 C\n0.588066 0.152397 0.541686 C\n0.088066 0.652397 0.958314 C\n0.141806 0.588920 0.241975 C\n0.641806 0.088920 0.258025 C\n0.858194 0.411080 0.758025 C\n0.358194 0.911080 0.741975 C\n0.182347 0.818435 0.220334 C\n0.682347 0.318435 0.279666 C\n0.817653 0.181565 0.779666 C\n0.317653 0.681565 0.720334 C\n0.403709 0.741443 0.282203 C\n0.903709 0.241443 0.217797 C\n0.596291 0.258557 0.717797 C\n0.096291 0.758557 0.782203 C\n0.360976 0.503845 0.423908 C\n0.860976 0.003845 0.076092 C\n0.639024 0.496155 0.576092 C\n0.139024 0.996155 0.923908 C\n0.427932 0.425525 0.394400 C\n0.927932 0.925525 0.105600 C\n0.572068 0.574475 0.605600 C\n0.072068 0.074475 0.894400 C\n0.309297 0.331730 0.377472 C\n0.809297 0.831730 0.122528 C\n0.690703 0.668270 0.622528 C\n0.190703 0.168270 0.877472 C\n0.178188 0.366985 0.386267 C\n0.678188 0.866985 0.113733 C\n0.821812 0.633015 0.613733 C\n0.321812 0.133015 0.886267 C\n0.877091 0.435542 0.452239 Cl\n0.377091 0.935542 0.047761 Cl\n0.122909 0.564458 0.547761 Cl\n0.622909 0.064458 0.952239 Cl\n0.217862 0.473321 0.407609 O\n0.717862 0.973321 0.092391 O\n0.782138 0.526679 0.592391 O\n0.282138 0.026679 0.907609 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
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"Si",
"Ge",
"H",
"C",
"Cl",
"O"
],
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O\n0.607493 0.404938 0.581581 O\n0.404927 0.405969 0.581597 O\n0.406012 0.607433 0.581549 O\n0.107493 0.905988 0.081581 O\n0.906012 0.905005 0.081549 O\n0.904927 0.107508 0.081597 O\n0.920780 0.938733 0.412908 O\n0.938727 0.727573 0.412917 O\n0.727565 0.920798 0.412909 O\n0.420780 0.227579 0.912908 O\n0.227565 0.438728 0.912909 O\n0.438727 0.420782 0.912917 O\n0.079245 0.061263 0.587072 O\n0.061272 0.272430 0.587075 O\n0.272437 0.079213 0.587077 O\n0.579245 0.772419 0.087072 O\n0.772437 0.561274 0.087077 O\n0.561272 0.579223 0.087075 O\n0.230084 0.252930 0.077987 O\n0.252897 0.439038 0.078012 O\n0.438974 0.230118 0.077973 O\n0.730084 0.938999 0.577987 O\n0.938974 0.752935 0.577973 O\n0.752897 0.730053 0.578012 O\n0.769953 0.747104 0.921977 O\n0.747113 0.560952 0.921975 O\n0.561022 0.769894 0.922009 O\n0.269953 0.060966 0.421977 O\n0.061022 0.247075 0.422009 O\n0.247113 0.269960 0.421975 O\n",
"nsites": 222,
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"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.6601667751498195,
"density_atomic": 0.08645219089620974,
"volume": 2567.8932794950483,
"volume_molar": 6.965862516115857,
"formula_full": "Fe12 H84 C48 N6 O72",
"formula_reduced": "Fe2H14C8NO12",
"formula_anonymous": "AB2C8D12E14",
"energy": -1456.2614094,
"energy_per_atom": -6.5597360783783785,
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"updated_at": "2021-11-28T01:35:16.835000Z",
"spacegroup": 167
},
{
"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 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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,
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"energy_uncorrected": -1561.48737562,
"band_gap": 3.8247,
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"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
}
]
}