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{
"id": "mp-1203798",
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"structure_string": "Cu8 P16 H144 C48 Cl8\n1.0\n14.083640 -0.000000 0.000000\n0.000000 14.083640 -0.000000\n0.000000 -0.000000 14.083640\nCu P H C Cl\n8 16 144 48 8\ndirect\n0.956380 0.456380 0.043620 Cu\n0.456380 0.043620 0.956380 Cu\n0.043620 0.956380 0.456380 Cu\n0.543620 0.543620 0.543620 Cu\n0.634006 0.134006 0.365994 Cu\n0.134006 0.365994 0.634006 Cu\n0.365994 0.634006 0.134006 Cu\n0.865994 0.865994 0.865994 Cu\n0.050245 0.550245 0.949755 P\n0.550245 0.949755 0.050245 P\n0.949755 0.050245 0.550245 P\n0.449755 0.449755 0.449755 P\n0.026669 0.437746 0.189262 P\n0.810738 0.526669 0.062254 P\n0.937746 0.310738 0.973331 P\n0.526669 0.062254 0.810738 P\n0.310738 0.973331 0.937746 P\n0.437746 0.189262 0.026669 P\n0.973331 0.937746 0.310738 P\n0.189262 0.026669 0.437746 P\n0.062254 0.810738 0.526669 P\n0.473331 0.562254 0.689262 P\n0.689262 0.473331 0.562254 P\n0.562254 0.689262 0.473331 P\n0.060077 0.621852 0.792977 H\n0.207023 0.560077 0.878148 H\n0.121852 0.707023 0.939923 H\n0.560077 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H\n0.291735 0.958363 0.558451 H\n0.941549 0.708265 0.458363 H\n0.541637 0.441549 0.791735 H\n0.791735 0.541637 0.441549 H\n0.441549 0.791735 0.541637 H\n0.195760 0.450591 0.148799 H\n0.851201 0.695760 0.049409 H\n0.950591 0.351201 0.804240 H\n0.695760 0.049409 0.851201 H\n0.351201 0.804240 0.950591 H\n0.450591 0.148799 0.195760 H\n0.804240 0.950591 0.351201 H\n0.148799 0.195760 0.450591 H\n0.049409 0.851201 0.695760 H\n0.304240 0.549409 0.648799 H\n0.648799 0.304240 0.549409 H\n0.549409 0.648799 0.304240 H\n0.159576 0.329885 0.163072 H\n0.836928 0.659576 0.170115 H\n0.829885 0.336928 0.840424 H\n0.659576 0.170115 0.836928 H\n0.336928 0.840424 0.829885 H\n0.329885 0.163072 0.159576 H\n0.840424 0.829885 0.336928 H\n0.163072 0.159576 0.329885 H\n0.170115 0.836928 0.659576 H\n0.340424 0.670115 0.663072 H\n0.663072 0.340424 0.670115 H\n0.670115 0.663072 0.340424 H\n0.178226 0.403338 0.264925 H\n0.735075 0.678226 0.096662 H\n0.903338 0.235075 0.821774 H\n0.678226 0.096662 0.735075 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C\n0.730606 0.530988 0.959544 C\n0.040456 0.230606 0.969012 C\n0.530988 0.959544 0.730606 C\n0.230606 0.969012 0.040456 C\n0.540456 0.269394 0.030988 C\n0.969012 0.040456 0.230606 C\n0.269394 0.030988 0.540456 C\n0.959544 0.730606 0.530988 C\n0.469012 0.459544 0.769394 C\n0.769394 0.469012 0.459544 C\n0.459544 0.769394 0.469012 C\n0.152149 0.402176 0.191480 C\n0.808520 0.652149 0.097824 C\n0.902176 0.308520 0.847851 C\n0.652149 0.097824 0.808520 C\n0.308520 0.847851 0.902176 C\n0.402176 0.191480 0.152149 C\n0.847851 0.902176 0.308520 C\n0.191480 0.152149 0.402176 C\n0.097824 0.808520 0.652149 C\n0.347851 0.597824 0.691480 C\n0.691480 0.347851 0.597824 C\n0.597824 0.691480 0.347851 C\n0.547857 0.047857 0.452143 Cl\n0.047857 0.452143 0.547857 Cl\n0.452143 0.547857 0.047857 Cl\n0.952143 0.952143 0.952143 Cl\n0.720200 0.220200 0.279800 Cl\n0.220200 0.279800 0.720200 Cl\n0.279800 0.720200 0.220200 Cl\n0.779800 0.779800 0.779800 Cl\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Cu",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-P",
"density": 1.1943560734216816,
"density_atomic": 0.08018687199990304,
"volume": 2793.474722399333,
"volume_molar": 7.5101330302637095,
"formula_full": "Cu8 P16 H144 C48 Cl8",
"formula_reduced": "CuP2H18C6Cl",
"formula_anonymous": "ABC2D6E18",
"energy": -1123.08974827,
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"band_gap": 2.9917,
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"updated_at": "2021-11-28T01:37:34.741000Z",
"spacegroup": 198
},
{
"id": "mp-680191",
"created_at": "2022-09-04T14:45:32.006903Z",
"structure_string": "Na16 Ti16 Se72\n1.0\n15.237695 0.000000 0.000000\n0.000000 13.115349 0.000000\n0.000000 1.078485 13.981408\nNa Ti Se\n16 16 72\ndirect\n0.962767 0.219663 0.390552 Na\n0.734674 0.304423 0.581003 Na\n0.438545 0.087886 0.366920 Na\n0.261460 0.359200 0.622424 Na\n0.761460 0.640800 0.377576 Na\n0.528367 0.881967 0.122313 Na\n0.494893 0.177815 0.949433 Na\n0.234674 0.695577 0.418997 Na\n0.938545 0.912114 0.633080 Na\n0.462767 0.780337 0.609448 Na\n0.028367 0.118033 0.877687 Na\n0.256252 0.367690 0.128611 Na\n0.756252 0.632310 0.871389 Na\n0.665794 0.320933 0.153387 Na\n0.165794 0.679067 0.846613 Na\n0.994893 0.822185 0.050567 Na\n0.232245 0.989133 0.519161 Ti\n0.732245 0.010867 0.480839 Ti\n0.968317 0.509767 0.737215 Ti\n0.723549 0.009818 0.979668 Ti\n0.732584 0.019171 0.737651 Ti\n0.967418 0.486113 0.497312 Ti\n0.976379 0.507297 0.994373 Ti\n0.468317 0.490233 0.262785 Ti\n0.476379 0.492703 0.005627 Ti\n0.223549 0.990182 0.020332 Ti\n0.220746 0.981456 0.762305 Ti\n0.232584 0.980829 0.262349 Ti\n0.464714 0.506050 0.761341 Ti\n0.964714 0.493950 0.238659 Ti\n0.467418 0.513887 0.502688 Ti\n0.720746 0.018544 0.237695 Ti\n0.904469 0.678734 0.212094 Se\n0.573492 0.662600 0.480861 Se\n0.568737 0.433155 0.634656 Se\n0.073492 0.337400 0.519139 Se\n0.334200 0.047272 0.887664 Se\n0.350732 0.048919 0.145196 Se\n0.644526 0.491960 0.999251 Se\n0.955703 0.641589 0.858828 Se\n0.368707 0.895061 0.986815 Se\n0.455703 0.358411 0.141172 Se\n0.074501 0.590944 0.614988 Se\n0.868707 0.104939 0.013185 Se\n0.125864 0.909026 0.900082 Se\n0.066357 0.607835 0.108694 Se\n0.607561 0.951832 0.865849 Se\n0.454894 0.656106 0.369638 Se\n0.089266 0.361438 0.253151 Se\n0.634952 0.520525 0.255414 Se\n0.204288 0.833977 0.648262 Se\n0.976380 0.681360 0.446638 Se\n0.231261 0.832046 0.149372 Se\n0.306749 0.549218 0.269099 Se\n0.823712 0.175214 0.240717 Se\n0.578490 0.083982 0.517181 Se\n0.589266 0.638562 0.746849 Se\n0.850732 0.951081 0.854804 Se\n0.790130 0.834020 0.747502 Se\n0.821945 0.100176 0.598813 Se\n0.144526 0.508040 0.000749 Se\n0.611730 0.153140 0.743292 Se\n0.353086 0.424105 0.392222 Se\n0.349708 0.618197 0.032983 Se\n0.863049 0.430437 0.373323 Se\n0.363049 0.569563 0.626677 Se\n0.166903 0.171274 0.017052 Se\n0.323712 0.824786 0.759283 Se\n0.566357 0.392165 0.891306 Se\n0.809859 0.840345 0.481801 Se\n0.290130 0.165980 0.252498 Se\n0.977335 0.346768 0.133719 Se\n0.847956 0.556778 0.109439 Se\n0.352767 0.028156 0.636698 Se\n0.982980 0.365699 0.877086 Se\n0.477335 0.653232 0.866281 Se\n0.954894 0.343894 0.630362 Se\n0.625864 0.090974 0.099918 Se\n0.731261 0.167954 0.850628 Se\n0.476380 0.318640 0.553362 Se\n0.574501 0.409056 0.385012 Se\n0.683241 0.827795 0.247527 Se\n0.612087 0.933534 0.355964 Se\n0.853086 0.575895 0.607778 Se\n0.134952 0.479475 0.744586 Se\n0.068737 0.566845 0.365344 Se\n0.404469 0.321266 0.787906 Se\n0.834200 0.952728 0.112336 Se\n0.347956 0.443222 0.890561 Se\n0.112087 0.066466 0.644036 Se\n0.183241 0.172205 0.752473 Se\n0.111730 0.846860 0.256708 Se\n0.666903 0.828726 0.982948 Se\n0.482980 0.634301 0.122914 Se\n0.806749 0.450782 0.730901 Se\n0.309859 0.159655 0.518199 Se\n0.321945 0.899824 0.401187 Se\n0.129212 0.064025 0.386561 Se\n0.629212 0.935975 0.613439 Se\n0.078490 0.916018 0.482819 Se\n0.107561 0.048168 0.134151 Se\n0.704288 0.166023 0.351738 Se\n0.852767 0.971844 0.363302 Se\n0.849708 0.381803 0.967017 Se\n",
"nsites": 104,
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"elements": [
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],
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"density": 4.052367424162131,
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"volume": 2794.152062114695,
"volume_molar": 16.179593291249,
"formula_full": "Na16 Ti16 Se72",
"formula_reduced": "Na2Ti2Se9",
"formula_anonymous": "A2B2C9",
"energy": -516.32537823,
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"updated_at": "2021-11-28T01:36:58.865000Z",
"spacegroup": 4
},
{
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},
{
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"created_at": "2022-09-04T14:40:15.935239Z",
"structure_string": "Co1 Cl6\n1.0\n5.030051 -6.425303 0.000000\n5.030051 6.425303 0.000000\n0.000000 0.000000 43.411698\nCo Cl\n1 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.249980 Cl\n0.000000 0.000000 0.750020 Cl\n0.267684 0.035593 0.000000 Cl\n0.732316 0.964407 0.000000 Cl\n0.035593 0.267684 0.000000 Cl\n0.964407 0.732316 0.000000 Cl\n",
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{
"id": "mp-1245146",
"created_at": "2022-09-04T14:42:12.852531Z",
"structure_string": "Ga50 Sb50\n1.0\n14.214123 0.550905 -0.492659\n0.530214 14.619382 -0.465985\n-0.483932 -0.481839 13.557269\nGa Sb\n50 50\ndirect\n0.063508 0.936671 0.158759 Ga\n0.820516 0.429266 0.923111 Ga\n0.280216 0.811866 -0.005184 Ga\n0.193535 0.528865 0.127680 Ga\n0.391817 0.567787 0.652762 Ga\n0.053944 0.828984 0.598771 Ga\n0.767089 0.819186 0.085034 Ga\n0.920611 0.527968 0.799031 Ga\n0.690092 0.415067 0.704269 Ga\n0.475631 0.172267 0.124862 Ga\n0.129825 0.337100 0.818208 Ga\n0.036869 0.454280 0.964858 Ga\n0.350496 0.601087 0.379229 Ga\n0.430892 0.904972 0.631646 Ga\n0.078437 0.677557 0.470290 Ga\n0.410048 0.796888 0.138091 Ga\n0.549524 0.304653 0.675299 Ga\n0.343935 0.102941 0.387947 Ga\n0.125007 0.804775 0.859428 Ga\n0.988538 0.058714 0.708446 Ga\n0.071454 0.622237 0.875051 Ga\n0.988171 0.714919 0.726919 Ga\n0.185383 0.168832 0.094500 Ga\n0.818912 0.305873 0.202163 Ga\n0.427853 0.375625 0.519244 Ga\n0.709154 0.933035 0.760112 Ga\n0.597882 0.856679 0.159323 Ga\n0.486460 0.528991 0.288072 Ga\n0.636804 0.194186 0.034149 Ga\n0.823956 0.437783 0.589499 Ga\n0.067453 0.577872 0.259790 Ga\n0.251820 0.448300 0.960329 Ga\n0.537353 0.748599 0.298089 Ga\n0.223911 0.817687 0.493311 Ga\n0.538117 0.290581 0.887019 Ga\n0.819664 0.000318 0.943162 Ga\n0.126522 0.706354 0.042840 Ga\n0.934912 0.157234 0.869458 Ga\n0.390909 0.405567 0.730286 Ga\n0.704207 0.441584 0.143688 Ga\n0.673223 0.114568 0.394808 Ga\n0.663160 0.663177 0.419125 Ga\n0.483608 0.352409 0.335662 Ga\n0.897846 0.601122 0.597829 Ga\n0.040395 -0.005061 0.912271 Ga\n0.632873 0.710433 0.607452 Ga\n0.400954 0.125848 0.639177 Ga\n0.985521 0.405192 0.421003 Ga\n0.723971 0.242466 0.590967 Ga\n0.809613 0.794862 0.578183 Ga\n0.202678 0.987967 0.048354 Sb\n0.618029 0.903115 0.576325 Sb\n0.426508 0.733422 0.512535 Sb\n0.560728 0.962838 0.341712 Sb\n0.816343 0.782505 0.352055 Sb\n0.668711 0.478538 0.357654 Sb\n0.961235 0.842595 0.009796 Sb\n0.524295 -0.015904 0.007358 Sb\n0.044870 0.450401 0.624402 Sb\n0.024763 0.262192 0.022879 Sb\n0.986287 0.071771 0.281219 Sb\n0.703389 0.025512 0.113373 Sb\n0.949454 0.914221 0.439402 Sb\n0.473465 0.118568 0.831257 Sb\n0.374134 0.870968 0.358544 Sb\n0.231178 0.543435 0.508014 Sb\n0.912197 0.595917 0.393429 Sb\n0.482722 0.605743 0.111041 Sb\n0.681735 0.616657 0.078374 Sb\n0.077178 0.355915 0.246367 Sb\n0.944688 0.306121 0.719461 Sb\n0.566171 0.504434 0.558681 Sb\n0.750306 0.245176 0.887797 Sb\n0.527043 0.709610 0.779116 Sb\n0.400405 0.020206 0.200100 Sb\n0.931257 0.711445 0.177165 Sb\n0.267058 0.692160 0.217847 Sb\n0.627922 0.241318 0.249277 Sb\n0.160373 0.949144 0.726194 Sb\n0.965189 0.175461 0.536087 Sb\n0.206240 0.520744 0.771985 Sb\n0.810278 0.052879 0.544462 Sb\n0.456210 0.461321 0.921738 Sb\n0.779534 0.679964 0.768526 Sb\n0.236447 0.340184 0.487276 Sb\n0.320327 0.280539 0.053756 Sb\n0.274028 0.008164 0.546297 Sb\n0.507316 0.187877 0.495754 Sb\n0.371726 0.853871 0.815623 Sb\n0.266236 0.723039 0.688360 Sb\n0.285947 0.387223 0.238473 Sb\n0.655768 0.115418 0.743989 Sb\n0.155368 0.172393 0.292459 Sb\n0.825108 0.305023 0.420707 Sb\n0.096853 0.793860 0.297745 Sb\n0.893867 0.147750 0.104071 Sb\n0.900395 0.896106 0.746753 Sb\n0.661214 0.822384 0.895631 Sb\n0.268749 0.271822 0.685610 Sb\n0.640126 0.543520 0.868298 Sb\n",
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"elements": [
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],
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"volume_molar": 16.903164871498543,
"formula_full": "Ga50 Sb50",
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"energy": -354.61095745,
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"band_gap": 0.0067999999999992,
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"updated_at": "2021-11-28T01:35:35.847000Z",
"spacegroup": 1
}
]
}