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{
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},
{
"id": "mp-1201712",
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"structure_string": "H28 C8 S8 N16 Cl4 O12\n1.0\n5.358927 0.000000 0.000000\n0.000000 10.159083 0.000000\n0.000000 0.000000 17.224718\nH C S N Cl O\n28 8 8 16 4 12\ndirect\n0.285916 0.028550 0.701905 H\n0.214084 0.971450 0.201905 H\n0.714084 0.528550 0.798095 H\n0.785916 0.471450 0.298095 H\n0.457342 0.167207 0.736343 H\n0.042658 0.832793 0.236343 H\n0.542658 0.667207 0.763657 H\n0.957342 0.332793 0.263657 H\n0.902255 0.085013 0.616029 H\n0.597745 0.914987 0.116029 H\n0.097745 0.585013 0.883971 H\n0.402255 0.414987 0.383971 H\n0.196661 0.688662 0.590617 H\n0.303339 0.311338 0.090617 H\n0.803339 0.188662 0.909383 H\n0.696661 0.811338 0.409383 H\n0.230070 0.623021 0.494867 H\n0.269930 0.376979 0.994867 H\n0.769930 0.123021 0.005133 H\n0.730070 0.876979 0.505133 H\n0.139689 0.599085 0.355482 H\n0.360311 0.400915 0.855482 H\n0.860311 0.099085 0.144518 H\n0.639689 0.900915 0.644518 H\n0.431855 0.622664 0.354623 H\n0.068145 0.377336 0.854623 H\n0.568145 0.122664 0.145377 H\n0.931855 0.877336 0.645377 H\n0.189224 0.210813 0.658415 C\n0.310776 0.789187 0.158415 C\n0.810776 0.710813 0.841585 C\n0.689224 0.289187 0.341585 C\n0.992303 0.388452 0.588909 C\n0.507697 0.611548 0.088909 C\n0.007697 0.888452 0.911091 C\n0.492303 0.111548 0.411091 C\n0.255505 0.376900 0.648071 S\n0.244495 0.623100 0.148071 S\n0.744495 0.876900 0.851929 S\n0.755505 0.123100 0.351929 S\n0.883723 0.545635 0.553912 S\n0.616277 0.454365 0.053912 S\n0.116277 0.045635 0.946088 S\n0.383723 0.954365 0.446088 S\n0.322042 0.128931 0.700651 N\n0.177958 0.871069 0.200651 N\n0.677958 0.628931 0.799349 N\n0.822042 0.371069 0.299349 N\n0.985112 0.179484 0.616077 N\n0.514888 0.820516 0.116077 N\n0.014888 0.679484 0.883923 N\n0.485112 0.320516 0.383923 N\n0.873306 0.279213 0.577012 N\n0.626694 0.720787 0.077012 N\n0.126694 0.779213 0.922988 N\n0.373306 0.220787 0.422988 N\n0.125839 0.636329 0.544221 N\n0.374161 0.363671 0.044221 N\n0.874161 0.136329 0.955779 N\n0.625839 0.863671 0.455779 N\n0.793846 0.684012 0.299102 Cl\n0.706154 0.315988 0.799102 Cl\n0.206154 0.184012 0.200898 Cl\n0.293846 0.815988 0.700898 Cl\n0.733772 0.599596 0.615822 O\n0.766228 0.400404 0.115822 O\n0.266228 0.099596 0.884178 O\n0.233772 0.900404 0.384178 O\n0.778977 0.518636 0.478806 O\n0.721023 0.481364 0.978806 O\n0.221023 0.018636 0.021194 O\n0.278977 0.981364 0.521194 O\n0.298838 0.568718 0.378480 O\n0.201162 0.431282 0.878480 O\n0.701162 0.068718 0.121520 O\n0.798838 0.931282 0.621520 O\n",
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},
{
"id": "mp-778251",
"created_at": "2022-09-04T14:43:15.582229Z",
"structure_string": "Li4 Ti1 Co2 Ni3 P6 O24\n1.0\n8.414540 0.000000 0.000000\n3.952970 7.533689 0.000000\n3.942236 2.438353 7.155818\nLi Ti Co Ni P O\n4 1 2 3 6 24\ndirect\n0.254720 0.641085 0.847864 Li\n0.710576 0.351642 0.152369 Li\n0.354254 0.147318 0.710621 Li\n0.146389 0.708964 0.353710 Li\n0.147643 0.148918 0.153311 Ti\n0.988921 0.001813 0.998231 Co\n0.509361 0.498248 0.495774 Co\n0.857052 0.855084 0.852821 Ni\n0.641687 0.645927 0.643510 Ni\n0.355422 0.351753 0.352925 Ni\n0.753927 0.042052 0.454626 P\n0.446589 0.751158 0.040460 P\n0.053030 0.458173 0.754660 P\n0.947242 0.554872 0.256419 P\n0.556864 0.249968 0.952411 P\n0.251910 0.952496 0.556057 P\n0.883389 0.500589 0.706922 O\n0.693256 0.889255 0.478310 O\n0.940011 0.740734 0.092032 O\n0.446851 0.697105 0.892984 O\n0.008772 0.385484 0.186844 O\n0.753591 0.555628 0.407634 O\n0.749440 0.095852 0.926266 O\n0.536622 0.412529 0.768192 O\n0.832897 0.002115 0.599600 O\n0.398414 0.754395 0.563133 O\n0.904505 0.082452 0.246158 O\n0.606062 0.819889 0.982381 O\n0.387911 0.175756 0.017751 O\n0.100327 0.926493 0.751547 O\n0.595654 0.241736 0.437458 O\n0.181810 0.012330 0.388426 O\n0.439157 0.591699 0.236949 O\n0.241887 0.905568 0.086751 O\n0.248523 0.434772 0.591645 O\n0.041834 0.600652 0.822237 O\n0.529509 0.315268 0.104599 O\n0.083960 0.251205 0.906251 O\n0.320006 0.104313 0.525608 O\n0.100031 0.521712 0.327556 O\n",
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{
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"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n9.982847 0.000000 0.000000\n0.000000 9.499996 0.000000\n0.000000 3.254570 10.045535\nLi B H C N O\n4 4 60 20 4 12\ndirect\n0.678975 0.143897 0.817266 Li\n0.178975 0.356103 0.182734 Li\n0.321025 0.856103 0.182734 Li\n0.821025 0.643897 0.817266 Li\n0.334045 0.596054 0.215653 B\n0.834045 0.903946 0.784347 B\n0.165955 0.096054 0.215653 B\n0.665955 0.403946 0.784347 B\n0.582606 0.772067 0.334312 H\n0.917394 0.272067 0.334312 H\n0.417394 0.227933 0.665688 H\n0.397136 0.664662 0.281389 H\n0.710268 0.525609 0.507950 H\n0.638140 0.003458 0.601792 H\n0.903753 0.904185 0.880398 H\n0.994370 0.104004 0.597854 H\n0.847940 0.449315 0.336496 H\n0.188718 0.934635 0.827682 H\n0.811282 0.065365 0.172318 H\n0.018817 0.643308 0.034273 H\n0.142404 0.028663 0.948373 H\n0.138140 0.496542 0.398208 H\n0.904811 0.266141 0.600897 H\n0.982972 0.151441 0.748226 H\n0.096247 0.095815 0.119602 H\n0.701037 0.184792 0.520329 H\n0.404457 0.838311 0.837082 H\n0.904457 0.661689 0.162918 H\n0.897136 0.835338 0.718611 H\n0.771753 0.336508 0.823901 H\n0.602864 0.335338 0.718611 H\n0.152060 0.550685 0.663504 H\n0.482972 0.348559 0.251774 H\n0.005630 0.895996 0.402146 H\n0.595189 0.766141 0.600897 H\n0.403753 0.595815 0.119602 H\n0.652060 0.949315 0.336496 H\n0.095543 0.338311 0.837082 H\n0.289732 0.474391 0.492050 H\n0.596247 0.404185 0.880398 H\n0.082606 0.727933 0.665688 H\n0.789732 0.025609 0.507950 H\n0.298963 0.815208 0.479671 H\n0.595543 0.161689 0.162918 H\n0.518817 0.856692 0.965727 H\n0.861860 0.503458 0.601792 H\n0.857596 0.971337 0.051627 H\n0.210268 0.974391 0.492050 H\n0.357596 0.528663 0.948373 H\n0.228247 0.663492 0.176099 H\n0.102864 0.164662 0.281389 H\n0.095189 0.733859 0.399103 H\n0.517028 0.651441 0.748226 H\n0.728247 0.836508 0.823901 H\n0.494370 0.395996 0.402146 H\n0.201037 0.315208 0.479671 H\n0.271753 0.163492 0.176099 H\n0.505630 0.604004 0.597854 H\n0.481183 0.143308 0.034273 H\n0.347940 0.050685 0.663504 H\n0.404811 0.233859 0.399103 H\n0.642404 0.471337 0.051627 H\n0.361860 0.996542 0.398208 H\n0.017028 0.848559 0.251774 H\n0.311282 0.434635 0.827682 H\n0.798963 0.684792 0.520329 H\n0.981183 0.356692 0.965727 H\n0.688718 0.565365 0.172318 H\n0.120822 0.620021 0.725619 C\n0.062159 0.408181 0.897552 C\n0.427134 0.349392 0.341071 C\n0.270188 0.929822 0.424040 C\n0.879178 0.379979 0.274381 C\n0.229812 0.429822 0.424040 C\n0.770188 0.570178 0.575960 C\n0.562159 0.091819 0.102448 C\n0.729812 0.070178 0.575960 C\n0.620822 0.879979 0.274381 C\n0.937841 0.591819 0.102448 C\n0.072866 0.849392 0.341071 C\n0.277429 0.506120 0.886628 C\n0.722571 0.493880 0.113372 C\n0.222571 0.006120 0.886628 C\n0.572866 0.650608 0.658929 C\n0.927134 0.150608 0.658929 C\n0.379178 0.120021 0.725619 C\n0.777429 0.993880 0.113372 C\n0.437841 0.908181 0.897552 C\n0.804188 0.064281 0.696713 N\n0.695812 0.564281 0.696713 N\n0.304188 0.435719 0.303287 N\n0.195812 0.935719 0.303287 N\n0.014279 0.546617 0.811702 O\n0.768935 0.355840 0.199035 O\n0.172300 0.432490 0.974615 O\n0.985721 0.453383 0.188298 O\n0.327700 0.932490 0.974615 O\n0.485721 0.046617 0.811702 O\n0.827700 0.567510 0.025385 O\n0.268935 0.144160 0.800965 O\n0.231065 0.644160 0.800965 O\n0.672300 0.067510 0.025385 O\n0.731065 0.855840 0.199035 O\n0.514279 0.953383 0.188298 O\n",
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"formula_full": "Li4 B4 H60 C20 N4 O12",
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{
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"structure_string": "Cd1 H20 C4 S4 N2 O12\n1.0\n7.694052 0.000000 0.000000\n3.567903 7.341745 0.000000\n2.185837 2.099131 8.010388\nCd H C S N O\n1 20 4 4 2 12\ndirect\n0.500000 0.000000 0.500000 Cd\n0.816163 0.163185 0.947752 H\n0.995383 0.479018 0.811819 H\n0.004617 0.520982 0.188181 H\n0.183837 0.836815 0.052248 H\n0.854955 0.942696 0.909654 H\n0.145045 0.057304 0.090346 H\n0.629171 0.069149 0.021541 H\n0.195671 0.287985 0.738122 H\n0.804329 0.712015 0.261878 H\n0.142683 0.528480 0.615087 H\n0.857317 0.471520 0.384913 H\n0.209404 0.877169 0.716513 H\n0.598321 0.602437 0.678134 H\n0.336630 0.302147 0.227219 H\n0.663370 0.697853 0.772781 H\n0.370829 0.930851 0.978459 H\n0.078878 0.081574 0.620049 H\n0.790596 0.122831 0.283487 H\n0.921122 0.918426 0.379951 H\n0.401679 0.397563 0.321866 H\n0.748779 0.082112 0.923160 C\n0.141378 0.435386 0.741192 C\n0.858622 0.564614 0.258808 C\n0.251221 0.917888 0.076840 C\n0.652990 0.204989 0.730691 S\n0.347010 0.795011 0.269309 S\n0.293822 0.459659 0.849007 S\n0.706178 0.540341 0.150993 S\n0.507583 0.415323 0.740682 N\n0.492417 0.584677 0.259318 N\n0.185739 0.778597 0.398799 O\n0.550838 0.098437 0.709913 O\n0.348862 0.299447 0.340162 O\n0.295986 0.328757 0.014833 O\n0.704014 0.671243 0.985167 O\n0.219088 0.658014 0.849084 O\n0.780912 0.341986 0.150916 O\n0.651138 0.700553 0.659838 O\n0.814261 0.221403 0.601201 O\n0.793261 0.994302 0.339055 O\n0.206739 0.005698 0.660945 O\n0.449162 0.901563 0.290087 O\n",
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{
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{
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"id": "mp-1199480",
"created_at": "2022-09-04T14:43:15.891091Z",
"structure_string": "K4 Tb4 H8 C8 S4 O36\n1.0\n8.681611 0.000000 0.000000\n0.000000 6.624130 0.000000\n0.000000 5.758174 13.611623\nK Tb H C S O\n4 4 8 8 4 36\ndirect\n0.848613 0.033766 0.198019 K\n0.348613 0.966234 0.301981 K\n0.151387 0.966234 0.801981 K\n0.651387 0.033766 0.698019 K\n0.241785 0.669984 0.086644 Tb\n0.741785 0.330016 0.413356 Tb\n0.758215 0.330016 0.913356 Tb\n0.258215 0.669984 0.586644 Tb\n0.466826 0.723338 0.920201 H\n0.966826 0.276662 0.579799 H\n0.533174 0.276662 0.079799 H\n0.033174 0.723338 0.420201 H\n0.459491 0.961029 0.918178 H\n0.959491 0.038971 0.581822 H\n0.540509 0.038971 0.081822 H\n0.040509 0.961029 0.418178 H\n0.034470 0.583223 0.279813 C\n0.534470 0.416777 0.220187 C\n0.965530 0.416777 0.720187 C\n0.465530 0.583223 0.779813 C\n0.533183 0.636224 0.231855 C\n0.033183 0.363776 0.268145 C\n0.466817 0.363776 0.768145 C\n0.966817 0.636224 0.731855 C\n0.162343 0.259779 0.976455 S\n0.662343 0.740221 0.523545 S\n0.837657 0.740221 0.023545 S\n0.337657 0.259779 0.476455 S\n0.123034 0.731514 0.225080 O\n0.623034 0.268486 0.274920 O\n0.876966 0.268486 0.774920 O\n0.376966 0.731514 0.725080 O\n0.443064 0.400283 0.155605 O\n0.943064 0.599717 0.344395 O\n0.556936 0.599717 0.844395 O\n0.056936 0.400283 0.655605 O\n0.450451 0.786961 0.170671 O\n0.950451 0.213039 0.329329 O\n0.549549 0.213039 0.829329 O\n0.049549 0.786961 0.670671 O\n0.110031 0.349038 0.198364 O\n0.610031 0.650962 0.301636 O\n0.889969 0.650962 0.801636 O\n0.389969 0.349038 0.698364 O\n0.234032 0.438635 0.999482 O\n0.734032 0.561365 0.500518 O\n0.765968 0.561365 0.000518 O\n0.265968 0.438635 0.499482 O\n0.992086 0.250547 0.996265 O\n0.492086 0.749453 0.503735 O\n0.007914 0.749453 0.003735 O\n0.507914 0.250547 0.496265 O\n0.231717 0.047191 0.042899 O\n0.731717 0.952809 0.457101 O\n0.768283 0.952809 0.957101 O\n0.268283 0.047191 0.542899 O\n0.190153 0.298092 0.872809 O\n0.690153 0.701908 0.627191 O\n0.809847 0.701908 0.127191 O\n0.309847 0.298092 0.372809 O\n0.404687 0.819110 0.943690 O\n0.904687 0.180890 0.556310 O\n0.595313 0.180890 0.056310 O\n0.095313 0.819110 0.443690 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Tb",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-K-O-S-Tb",
"density": 3.3951646691921376,
"density_atomic": 0.08176000186071788,
"volume": 782.7788471559369,
"volume_molar": 7.365631877380589,
"formula_full": "K4 Tb4 H8 C8 S4 O36",
"formula_reduced": "KTbH2C2SO9",
"formula_anonymous": "ABCD2E2F9",
"energy": -455.96267272,
"energy_per_atom": -7.12441676125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.23067272,
"band_gap": 3.0575,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.008612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.452000Z",
"spacegroup": 14
}
]
}