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{
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"results": [
{
"id": "mp-732275",
"created_at": "2022-09-04T14:41:07.799974Z",
"structure_string": "Mo12 H36 Br12 Cl16 O16\n1.0\n10.252444 0.000000 0.000000\n0.000000 9.876236 0.000000\n0.000000 3.364255 17.917764\nMo H Br Cl O\n12 36 12 16 16\ndirect\n0.790446 0.891880 0.497025 Mo\n0.290446 0.108120 0.002975 Mo\n0.209554 0.108120 0.502975 Mo\n0.709554 0.891880 0.997025 Mo\n0.106589 0.789423 0.501590 Mo\n0.606589 0.210577 0.998410 Mo\n0.893411 0.210577 0.498410 Mo\n0.393411 0.789423 0.001590 Mo\n0.003528 0.046649 0.362180 Mo\n0.503528 0.953351 0.137820 Mo\n0.996472 0.953351 0.637820 Mo\n0.496472 0.046649 0.862180 Mo\n0.754044 0.365939 0.645195 H\n0.254044 0.634061 0.854805 H\n0.245956 0.634061 0.354805 H\n0.745956 0.365939 0.145195 H\n0.322347 0.734506 0.291617 H\n0.822347 0.265494 0.208383 H\n0.677653 0.265494 0.708383 H\n0.177653 0.734506 0.791617 H\n0.164522 0.390336 0.755299 H\n0.664522 0.609664 0.744701 H\n0.835478 0.609664 0.244701 H\n0.335478 0.390336 0.255299 H\n0.291770 0.454989 0.696383 H\n0.791770 0.545011 0.803617 H\n0.708230 0.545011 0.303617 H\n0.208230 0.454989 0.196383 H\n0.727079 0.447102 0.740143 H\n0.227079 0.552898 0.759857 H\n0.272921 0.552898 0.259857 H\n0.772921 0.447102 0.240143 H\n0.928941 0.749492 0.145736 H\n0.428941 0.250508 0.354264 H\n0.071059 0.250508 0.854264 H\n0.571059 0.749492 0.645736 H\n0.951709 0.811355 0.218325 H\n0.451709 0.188645 0.281675 H\n0.048291 0.188645 0.781675 H\n0.548291 0.811355 0.718325 H\n0.586251 0.644165 0.376744 H\n0.086251 0.355835 0.123256 H\n0.413749 0.355835 0.623256 H\n0.913749 0.644165 0.876744 H\n0.580292 0.484288 0.395762 H\n0.080292 0.515712 0.104238 H\n0.419708 0.515712 0.604238 H\n0.919708 0.484288 0.895762 H\n0.561534 0.765400 0.506225 Br\n0.061534 0.234600 0.993775 Br\n0.438466 0.234600 0.493775 Br\n0.938466 0.765400 0.006225 Br\n0.228123 0.563711 0.482962 Br\n0.728123 0.436289 0.017038 Br\n0.771877 0.436289 0.517038 Br\n0.271877 0.563711 0.982962 Br\n0.008926 0.084900 0.218368 Br\n0.508926 0.915100 0.281632 Br\n0.991074 0.915100 0.781632 Br\n0.491074 0.084900 0.718368 Br\n0.924123 0.782457 0.400847 Cl\n0.424123 0.217543 0.099153 Cl\n0.075877 0.217543 0.599153 Cl\n0.575877 0.782457 0.900847 Cl\n0.750903 0.116973 0.401687 Cl\n0.250903 0.883027 0.098313 Cl\n0.249097 0.883027 0.598313 Cl\n0.749097 0.116973 0.901687 Cl\n0.919998 0.717757 0.597064 Cl\n0.419998 0.282243 0.902936 Cl\n0.080002 0.282243 0.402936 Cl\n0.580002 0.717757 0.097064 Cl\n0.747323 0.051452 0.591256 Cl\n0.247323 0.948548 0.908744 Cl\n0.252677 0.948548 0.408744 Cl\n0.752677 0.051452 0.091256 Cl\n0.746478 0.335654 0.699865 O\n0.246478 0.664346 0.800135 O\n0.253522 0.664346 0.300135 O\n0.753522 0.335654 0.199865 O\n0.712199 0.524856 0.772730 O\n0.212199 0.475144 0.727270 O\n0.287801 0.475144 0.227270 O\n0.787801 0.524856 0.272730 O\n0.579231 0.730159 0.700161 O\n0.079231 0.269841 0.799839 O\n0.420769 0.269841 0.299839 O\n0.920769 0.730159 0.200161 O\n0.910802 0.561929 0.853780 O\n0.410802 0.438071 0.646220 O\n0.089198 0.438071 0.146220 O\n0.589198 0.561929 0.353780 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Mo",
"H",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-H-Mo-O",
"density": 2.7180160367817057,
"density_atomic": 0.05070901215600191,
"volume": 1814.2731654280688,
"volume_molar": 11.875878673150648,
"formula_full": "Mo12 H36 Br12 Cl16 O16",
"formula_reduced": "Mo3H9Br3(ClO)4",
"formula_anonymous": "A3B3C4D4E9",
"energy": -465.1259469,
"energy_per_atom": -5.0557168141304345,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -399.4779469,
"band_gap": 0.2337999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3034589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.888000Z",
"spacegroup": 14
},
{
"id": "mp-1178123",
"created_at": "2022-09-04T14:41:07.807092Z",
"structure_string": "Li4 Co8 O16\n1.0\n2.869966 -4.958810 0.000000\n2.869966 4.958810 0.000000\n0.000000 0.000000 9.404251\nLi Co O\n4 8 16\ndirect\n0.332212 0.667788 0.394841 Li\n0.000736 0.999264 0.495825 Li\n0.999264 0.000736 0.995825 Li\n0.667788 0.332212 0.894841 Li\n0.170204 0.338088 0.712472 Co\n0.334899 0.665101 0.986996 Co\n0.661912 0.829796 0.712472 Co\n0.169068 0.830932 0.713263 Co\n0.830932 0.169068 0.213263 Co\n0.665101 0.334899 0.486996 Co\n0.338088 0.170204 0.212472 Co\n0.829796 0.661912 0.212472 Co\n0.170746 0.326646 0.105273 O\n0.482091 0.517909 0.834082 O\n0.333591 0.666409 0.610867 O\n0.000109 0.999891 0.806314 O\n0.999891 0.000109 0.306314 O\n0.673354 0.829254 0.105273 O\n0.040382 0.511323 0.837148 O\n0.488677 0.959618 0.837148 O\n0.836493 0.163507 0.604773 O\n0.163507 0.836493 0.104773 O\n0.511323 0.040382 0.337148 O\n0.959618 0.488677 0.337148 O\n0.666409 0.333591 0.110867 O\n0.326646 0.170746 0.605273 O\n0.517909 0.482091 0.334082 O\n0.829254 0.673354 0.605273 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.685048912519992,
"density_atomic": 0.10460431591294984,
"volume": 267.6753798887341,
"volume_molar": 5.757067198844392,
"formula_full": "Li4 Co8 O16",
"formula_reduced": "Li(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -183.9832852,
"energy_per_atom": -6.570831614285715,
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"band_gap": 0.9052,
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"updated_at": "2021-11-28T01:35:20.028000Z",
"spacegroup": 36
},
{
"id": "mp-554400",
"created_at": "2022-09-04T14:41:07.817644Z",
"structure_string": "Mn4 Nb4 Zn4 O18\n1.0\n2.661662 -4.610134 0.000000\n2.661662 4.610134 0.000000\n0.000000 0.000000 14.585571\nMn Nb Zn O\n4 4 4 18\ndirect\n0.333333 0.666667 0.017571 Mn\n0.333333 0.666667 0.517571 Mn\n0.666667 0.333333 0.988749 Mn\n0.666667 0.333333 0.488749 Mn\n0.000000 0.000000 0.643894 Nb\n0.000000 0.000000 0.143894 Nb\n0.000000 0.000000 0.861841 Nb\n0.000000 0.000000 0.361841 Nb\n0.666667 0.333333 0.710651 Zn\n0.333333 0.666667 0.297190 Zn\n0.333333 0.666667 0.797190 Zn\n0.666667 0.333333 0.210651 Zn\n0.688807 0.663226 0.588341 O\n0.000335 0.713686 0.752939 O\n0.662604 0.974223 0.417155 O\n0.311619 0.337396 0.417155 O\n0.974419 0.311193 0.588341 O\n0.713351 0.713686 0.252939 O\n0.025777 0.337396 0.917155 O\n0.336774 0.025581 0.588341 O\n0.336774 0.311193 0.088341 O\n0.025777 0.688381 0.417155 O\n0.662604 0.688381 0.917155 O\n0.688807 0.025581 0.088341 O\n0.713351 0.999665 0.752939 O\n0.286314 0.286649 0.752939 O\n0.286314 0.999665 0.252939 O\n0.974419 0.663226 0.088341 O\n0.000335 0.286649 0.252939 O\n0.311619 0.974223 0.917155 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"Zn",
"O"
],
"chemical_system": "Mn-Nb-O-Zn",
"density": 5.293171446831628,
"density_atomic": 0.08381106708137726,
"volume": 357.94795418689966,
"volume_molar": 7.1853765495584705,
"formula_full": "Mn4 Nb4 Zn4 O18",
"formula_reduced": "Mn2Nb2Zn2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -244.3368311,
"energy_per_atom": -8.144561036666667,
"energy_above_hull": null,
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"energy_uncorrected": -225.2988311,
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"updated_at": "2021-11-28T01:35:20.161000Z",
"spacegroup": 165
},
{
"id": "mp-1199580",
"created_at": "2022-09-04T14:41:07.818897Z",
"structure_string": "Zn2 Cu2 C8 O24\n1.0\n8.143539 0.000000 0.000000\n0.000000 9.228235 0.000000\n0.000000 0.219304 9.238664\nZn Cu C O\n2 2 8 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.686511 0.191844 0.106538 C\n0.186511 0.308156 0.893462 C\n0.313489 0.808156 0.893462 C\n0.813489 0.691844 0.106538 C\n0.159541 0.046155 0.324709 C\n0.659541 0.453845 0.675291 C\n0.840459 0.953845 0.675291 C\n0.340459 0.546155 0.324709 C\n0.591518 0.286284 0.084237 O\n0.091518 0.213716 0.915763 O\n0.408482 0.713716 0.915763 O\n0.908482 0.786284 0.084237 O\n0.789458 0.101537 0.103726 O\n0.289458 0.398463 0.896274 O\n0.210542 0.898463 0.896274 O\n0.710542 0.601537 0.103726 O\n0.171139 0.090423 0.442433 O\n0.671139 0.409577 0.557567 O\n0.828861 0.909577 0.557567 O\n0.328861 0.590423 0.442433 O\n0.138710 0.003235 0.206905 O\n0.638710 0.496765 0.793095 O\n0.861290 0.996765 0.793095 O\n0.361290 0.503235 0.206905 O\n0.005409 0.495370 0.295877 O\n0.505409 0.004630 0.704123 O\n0.994591 0.504630 0.704123 O\n0.494591 0.995370 0.295877 O\n0.575112 0.131393 0.343034 O\n0.075112 0.368607 0.656966 O\n0.424888 0.868607 0.656966 O\n0.924888 0.631393 0.343034 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-O-Zn",
"density": 1.7650353068356384,
"density_atomic": 0.05185152120962721,
"volume": 694.2901415458555,
"volume_molar": 11.614202668526294,
"formula_full": "Zn2 Cu2 C8 O24",
"formula_reduced": "ZnCu(CO3)4",
"formula_anonymous": "ABC4D12",
"energy": -239.85965998,
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"updated_at": "2021-11-28T01:35:09.160000Z",
"spacegroup": 14
},
{
"id": "mp-1182108",
"created_at": "2022-09-04T14:41:07.800190Z",
"structure_string": "C8 N4 Cl4\n1.0\n-3.133440 5.175428 6.199248\n3.133440 -5.175428 6.199248\n3.133440 5.175428 -6.199248\nC N Cl\n8 4 4\ndirect\n0.001006 0.148264 0.388105 C\n0.239841 0.851736 0.852742 C\n0.260159 0.612901 0.111895 C\n0.498994 0.387099 0.647258 C\n0.998994 0.851736 0.611895 C\n0.760159 0.148264 0.147258 C\n0.739841 0.387099 0.888105 C\n0.501006 0.612901 0.352742 C\n0.880762 0.146639 0.265877 N\n0.119238 0.853361 0.734123 N\n0.380762 0.614885 0.234123 N\n0.619238 0.385115 0.765877 N\n0.627697 0.898245 0.270548 Cl\n0.372303 0.101755 0.729452 Cl\n0.127697 0.357148 0.229452 Cl\n0.872303 0.642852 0.770548 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.2137188073169436,
"density_atomic": 0.0397881115184604,
"volume": 402.13016877105406,
"volume_molar": 15.135528001136525,
"formula_full": "C8 N4 Cl4",
"formula_reduced": "C2NCl",
"formula_anonymous": "ABC2",
"energy": -88.56121341000001,
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"updated_at": "2021-11-28T01:35:13.985000Z",
"spacegroup": 72
},
{
"id": "mp-1232086",
"created_at": "2022-09-04T14:41:07.805443Z",
"structure_string": "Er16 Mg8 Se32\n1.0\n7.854037 0.000000 0.000000\n0.000000 13.167000 0.000000\n0.000000 0.000000 13.405223\nEr Mg Se\n16 8 32\ndirect\n0.883458 0.107902 0.686438 Er\n0.116542 0.892098 0.186438 Er\n0.883458 0.392098 0.186438 Er\n0.116542 0.607902 0.686438 Er\n0.382130 0.127059 0.326471 Er\n0.617870 0.872941 0.826471 Er\n0.382130 0.372941 0.826471 Er\n0.617870 0.627059 0.326471 Er\n0.629995 0.133574 0.990838 Er\n0.370005 0.866426 0.490838 Er\n0.629995 0.366426 0.490838 Er\n0.370005 0.633574 0.990838 Er\n0.129825 0.133611 0.991234 Er\n0.870175 0.866389 0.491234 Er\n0.129825 0.366389 0.491234 Er\n0.870175 0.633611 0.991234 Er\n0.382512 0.111312 0.690055 Mg\n0.617488 0.888688 0.190055 Mg\n0.382512 0.388688 0.190055 Mg\n0.617488 0.611312 0.690055 Mg\n0.878517 0.126253 0.320821 Mg\n0.121483 0.873747 0.820821 Mg\n0.878517 0.373747 0.820821 Mg\n0.121483 0.626253 0.320821 Mg\n0.877382 0.013271 0.877979 Se\n0.122618 0.986729 0.377979 Se\n0.877382 0.486729 0.377979 Se\n0.122618 0.513271 0.877979 Se\n0.377411 0.033343 0.130734 Se\n0.622589 0.966657 0.630734 Se\n0.377411 0.466657 0.630734 Se\n0.622589 0.533343 0.130734 Se\n0.375065 0.022492 0.870069 Se\n0.624935 0.977508 0.370069 Se\n0.375065 0.477508 0.370069 Se\n0.624935 0.522492 0.870069 Se\n0.875077 0.043424 0.135934 Se\n0.124923 0.956576 0.635934 Se\n0.875077 0.456576 0.635934 Se\n0.124923 0.543424 0.135934 Se\n0.880700 0.211357 0.503675 Se\n0.119300 0.788643 0.003675 Se\n0.880700 0.288643 0.003675 Se\n0.119300 0.711357 0.503675 Se\n0.380499 0.212938 0.518140 Se\n0.619501 0.787062 0.018140 Se\n0.380499 0.287062 0.018140 Se\n0.619501 0.712938 0.518140 Se\n0.131046 0.231405 0.776529 Se\n0.868954 0.768595 0.276529 Se\n0.131046 0.268595 0.276529 Se\n0.868954 0.731405 0.776529 Se\n0.634118 0.232194 0.778082 Se\n0.365882 0.767806 0.278082 Se\n0.634118 0.267806 0.278082 Se\n0.365882 0.732194 0.778082 Se\n",
"nsites": 56,
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"Mg",
"Se"
],
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"volume": 1386.2891412699498,
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"formula_full": "Er16 Mg8 Se32",
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"updated_at": "2021-11-28T01:35:19.940000Z",
"spacegroup": 29
},
{
"id": "mp-1232033",
"created_at": "2022-09-04T14:41:07.814960Z",
"structure_string": "Y8 Mg4 S16\n1.0\n7.217508 -0.027819 0.658770\n-0.089931 8.291383 1.308586\n0.108967 0.146444 12.876588\nY Mg S\n8 4 16\ndirect\n0.134968 0.700331 0.692908 Y\n0.865032 0.299669 0.307092 Y\n0.242164 0.872243 0.000521 Y\n0.757836 0.127757 0.999479 Y\n0.367858 0.554924 0.305125 Y\n0.632142 0.445076 0.694875 Y\n0.366089 0.042386 0.308859 Y\n0.633911 0.957614 0.691141 Y\n0.134067 0.200404 0.700159 Mg\n0.865933 0.799596 0.299841 Mg\n0.249086 0.377734 0.995986 Mg\n0.750914 0.622266 0.004014 Mg\n0.093821 0.645361 0.896657 S\n0.906179 0.354639 0.103343 S\n0.107882 0.155752 0.893008 S\n0.892118 0.844248 0.106992 S\n0.168689 0.780812 0.373054 S\n0.831311 0.219188 0.626946 S\n0.191774 0.281744 0.375832 S\n0.808226 0.718256 0.624168 S\n0.303355 0.979275 0.628680 S\n0.696645 0.020725 0.371320 S\n0.305229 0.456427 0.627979 S\n0.694771 0.543573 0.372021 S\n0.394180 0.102980 0.104664 S\n0.605820 0.897020 0.895336 S\n0.403891 0.593018 0.101770 S\n0.596109 0.406982 0.898230 S\n",
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"elements": [
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"Mg",
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],
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"volume": 768.5520697606324,
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"formula_full": "Y8 Mg4 S16",
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"energy": -179.74488987,
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