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{
"id": "mp-540920",
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"structure_string": "Ca2 P4 H40 C8 N16 O24\n1.0\n21.952847 0.000000 0.000000\n0.000000 5.679117 0.000000\n0.000000 5.591771 7.448160\nCa P H C N O\n2 4 40 8 16 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.909577 0.607319 0.888403 P\n0.409577 0.392681 0.611597 P\n0.090423 0.392681 0.111597 P\n0.590423 0.607319 0.388403 P\n0.818979 0.640751 0.773636 H\n0.318979 0.359249 0.726364 H\n0.181021 0.359249 0.226364 H\n0.681021 0.640751 0.273636 H\n0.903535 0.515570 0.155546 H\n0.403535 0.484430 0.344454 H\n0.096465 0.484430 0.844454 H\n0.596465 0.515570 0.655546 H\n0.984333 0.920456 0.354091 H\n0.484333 0.079544 0.145909 H\n0.015667 0.079544 0.645909 H\n0.515667 0.920456 0.854091 H\n0.950420 0.691504 0.570391 H\n0.450420 0.308496 0.929609 H\n0.049580 0.308496 0.429609 H\n0.549580 0.691504 0.070391 H\n0.880227 0.350678 0.633591 H\n0.380227 0.649322 0.866409 H\n0.119773 0.649322 0.366409 H\n0.619773 0.350678 0.133591 H\n0.861582 0.286601 0.480447 H\n0.361582 0.713399 0.019553 H\n0.138418 0.713399 0.519553 H\n0.638418 0.286601 0.980447 H\n0.841886 0.092199 0.994666 H\n0.341886 0.907801 0.505334 H\n0.158114 0.907801 0.005334 H\n0.658114 0.092199 0.494666 H\n0.789071 0.800437 0.096770 H\n0.289071 0.199563 0.403230 H\n0.210929 0.199563 0.903230 H\n0.710929 0.800437 0.596770 H\n0.703209 0.842575 0.949818 H\n0.203209 0.157425 0.550182 H\n0.296791 0.157425 0.050182 H\n0.796791 0.842575 0.449818 H\n0.680154 0.182438 0.756042 H\n0.180154 0.817562 0.743958 H\n0.319846 0.817562 0.243958 H\n0.819846 0.182438 0.256042 H\n0.920173 0.631076 0.387313 C\n0.420173 0.368924 0.112687 C\n0.079827 0.368924 0.612687 C\n0.579827 0.631076 0.887313 C\n0.759714 0.192286 0.867330 C\n0.259714 0.807714 0.632670 C\n0.240286 0.807714 0.132670 C\n0.740286 0.192286 0.367330 C\n0.951751 0.771485 0.438823 N\n0.451751 0.228515 0.061177 N\n0.048249 0.228515 0.561177 N\n0.548249 0.771485 0.938823 N\n0.878554 0.428558 0.502706 N\n0.378554 0.571442 0.997294 N\n0.121446 0.571442 0.497294 N\n0.621446 0.428558 0.002706 N\n0.798643 0.019459 0.004935 N\n0.298643 0.980541 0.495065 N\n0.201357 0.980541 0.995065 N\n0.701357 0.019459 0.504935 N\n0.707358 0.065663 0.866964 N\n0.207358 0.934337 0.633036 N\n0.292642 0.934337 0.133036 N\n0.792642 0.065663 0.366964 N\n0.956269 0.838804 0.844581 O\n0.456269 0.161196 0.655419 O\n0.043731 0.161196 0.155419 O\n0.543731 0.838804 0.344581 O\n0.927516 0.386303 0.853352 O\n0.427516 0.613697 0.646648 O\n0.072484 0.613697 0.146648 O\n0.572484 0.386303 0.353352 O\n0.849374 0.772847 0.778002 O\n0.349374 0.227153 0.721998 O\n0.150626 0.227153 0.221998 O\n0.650626 0.772847 0.278002 O\n0.891302 0.418895 0.097448 O\n0.391302 0.581105 0.402552 O\n0.108698 0.581105 0.902552 O\n0.608698 0.418895 0.597448 O\n0.927513 0.695819 0.230724 O\n0.427513 0.304181 0.269276 O\n0.072487 0.304181 0.769276 O\n0.572487 0.695819 0.730724 O\n0.769907 0.464769 0.746379 O\n0.269907 0.535231 0.753621 O\n0.230093 0.535231 0.253621 O\n0.730093 0.464769 0.246379 O\n",
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"elements": [
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"P",
"H",
"C",
"N",
"O"
],
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"density": 1.6962400382420446,
"density_atomic": 0.1012295227761562,
"volume": 928.5828622136006,
"volume_molar": 5.948996493163817,
"formula_full": "Ca2 P4 H40 C8 N16 O24",
"formula_reduced": "CaP2H20C4(N2O3)4",
"formula_anonymous": "AB2C4D8E12F20",
"energy": -602.72853791,
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"updated_at": "2021-11-28T01:35:33.241000Z",
"spacegroup": 14
},
{
"id": "mp-1178129",
"created_at": "2022-09-04T14:41:46.780365Z",
"structure_string": "Li12 Cr3 Co1 P4 C4 O28\n1.0\n6.465320 0.000000 0.000000\n0.000000 8.630287 0.000000\n0.000000 0.787256 9.971472\nLi Cr Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.902880 0.615092 Li\n0.000000 0.896273 0.117942 Li\n0.225834 0.726574 0.873059 Li\n0.774166 0.726574 0.873059 Li\n0.226449 0.725722 0.373210 Li\n0.773551 0.725722 0.373210 Li\n0.724865 0.273233 0.625327 Li\n0.275135 0.273233 0.625327 Li\n0.726035 0.273063 0.127678 Li\n0.273965 0.273063 0.127678 Li\n0.500000 0.101683 0.883358 Li\n0.500000 0.102322 0.382667 Li\n0.500000 0.665926 0.604720 Cr\n0.500000 0.664469 0.107341 Cr\n0.000000 0.333358 0.893660 Cr\n0.000000 0.331867 0.397087 Co\n0.000000 0.588990 0.638034 P\n0.000000 0.584516 0.141922 P\n0.500000 0.411090 0.859829 P\n0.500000 0.410263 0.360837 P\n0.500000 0.968236 0.647592 C\n0.500000 0.967878 0.147507 C\n0.000000 0.030527 0.852813 C\n0.000000 0.039547 0.350972 C\n0.500000 0.941231 0.522948 O\n0.000000 0.889383 0.814987 O\n0.500000 0.939402 0.023235 O\n0.500000 0.850442 0.738833 O\n0.000000 0.896400 0.318075 O\n0.500000 0.851071 0.239749 O\n0.186691 0.688913 0.582103 O\n0.813309 0.688913 0.582103 O\n0.186243 0.686793 0.088731 O\n0.813757 0.686793 0.088731 O\n0.500000 0.577908 0.906907 O\n0.000000 0.579660 0.793645 O\n0.500000 0.577763 0.406701 O\n0.000000 0.567745 0.298378 O\n0.500000 0.420131 0.704212 O\n0.000000 0.422149 0.590954 O\n0.500000 0.419405 0.205005 O\n0.000000 0.421192 0.089690 O\n0.313331 0.311588 0.915981 O\n0.686669 0.311588 0.915981 O\n0.687629 0.311012 0.416258 O\n0.312371 0.311012 0.416258 O\n0.000000 0.148168 0.761248 O\n0.500000 0.109445 0.684983 O\n0.000000 0.155234 0.258272 O\n0.000000 0.057288 0.977307 O\n0.500000 0.109500 0.183934 O\n0.000000 0.072857 0.474870 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Co",
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],
"chemical_system": "C-Co-Cr-Li-O-P",
"density": 2.740191324793885,
"density_atomic": 0.09346065192027103,
"volume": 556.3838784728349,
"volume_molar": 6.44350390915028,
"formula_full": "Li12 Cr3 Co1 P4 C4 O28",
"formula_reduced": "Li12Cr3CoP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -379.07695002,
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"updated_at": "2021-11-28T01:35:26.337000Z",
"spacegroup": 6
},
{
"id": "mp-1197899",
"created_at": "2022-09-04T14:41:47.017052Z",
"structure_string": "Mn4 H112 C48 Br8 N32 O8\n1.0\n22.466685 0.000000 0.000000\n0.000000 7.467859 0.000000\n0.000000 0.000000 12.120213\nMn H C Br N O\n4 112 48 8 32 8\ndirect\n0.619066 0.987421 0.642000 Mn\n0.380934 0.012579 0.142000 Mn\n0.880934 0.487421 0.142000 Mn\n0.119066 0.512579 0.642000 Mn\n0.535260 0.695241 0.665251 H\n0.464740 0.304759 0.165251 H\n0.964740 0.195241 0.165251 H\n0.035260 0.804759 0.665251 H\n0.550086 0.749117 0.791308 H\n0.449914 0.250883 0.291308 H\n0.949914 0.249117 0.291308 H\n0.050086 0.750883 0.791308 H\n0.705684 0.275205 0.611765 H\n0.294316 0.724795 0.111765 H\n0.794316 0.775205 0.111765 H\n0.205684 0.224795 0.611765 H\n0.700448 0.175315 0.492669 H\n0.299552 0.824685 0.992669 H\n0.799552 0.675315 0.992669 H\n0.200448 0.324685 0.492669 H\n0.683633 0.609176 0.571413 H\n0.316367 0.390824 0.071413 H\n0.816367 0.109176 0.071413 H\n0.183633 0.890824 0.571413 H\n0.653978 0.563398 0.705273 H\n0.346022 0.436602 0.205273 H\n0.846022 0.063398 0.205273 H\n0.153978 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0.846146 H\n0.285314 0.561319 0.346146 H\n0.785314 0.938681 0.346146 H\n0.214686 0.061319 0.846146 H\n0.792141 0.394729 0.821743 H\n0.207859 0.605271 0.321743 H\n0.707859 0.894729 0.321743 H\n0.292141 0.105271 0.821743 H\n0.502360 0.047390 0.447911 H\n0.497640 0.952610 0.947911 H\n0.997640 0.547390 0.947911 H\n0.002360 0.452610 0.447911 H\n0.555436 0.220855 0.424062 H\n0.444564 0.779145 0.924062 H\n0.944564 0.720855 0.924062 H\n0.055436 0.279145 0.424062 H\n0.486632 0.139939 0.742335 H\n0.513368 0.860061 0.242335 H\n0.013368 0.639939 0.242335 H\n0.986632 0.360061 0.742335 H\n0.463451 0.999269 0.630782 H\n0.536549 0.000731 0.130782 H\n0.036549 0.499269 0.130782 H\n0.963451 0.500731 0.630782 H\n0.586215 0.411519 0.572158 H\n0.413785 0.588481 0.072158 H\n0.913785 0.911519 0.072158 H\n0.086215 0.088481 0.572158 H\n0.558568 0.374119 0.708706 H\n0.441432 0.625881 0.208706 H\n0.941432 0.874119 0.208706 H\n0.058568 0.125881 0.708706 H\n0.400614 0.120767 0.486432 H\n0.599386 0.879233 0.986432 H\n0.099386 0.620767 0.986432 H\n0.900614 0.379233 0.486432 H\n0.378048 0.351442 0.494589 H\n0.621952 0.648558 0.994589 H\n0.121952 0.851442 0.994589 H\n0.878048 0.148558 0.494589 H\n0.408559 0.535458 0.643208 H\n0.591441 0.464542 0.143208 H\n0.091441 0.035458 0.143208 H\n0.908559 0.964542 0.643208 H\n0.455037 0.444049 0.749789 H\n0.544963 0.555951 0.249789 H\n0.044963 0.944049 0.249789 H\n0.955037 0.055951 0.749789 H\n0.447674 0.585220 0.461354 H\n0.552326 0.414780 0.961354 H\n0.052326 0.085220 0.961354 H\n0.947674 0.914780 0.461354 H\n0.524083 0.535230 0.433637 H\n0.475917 0.464770 0.933637 H\n0.975917 0.035230 0.933637 H\n0.024083 0.964770 0.433637 H\n0.693701 0.607492 0.660080 C\n0.306299 0.392508 0.160080 C\n0.806299 0.107492 0.160080 C\n0.193701 0.892508 0.660080 C\n0.763233 0.848697 0.635722 C\n0.236767 0.151303 0.135722 C\n0.736767 0.348697 0.135722 C\n0.263233 0.651303 0.635722 C\n0.721510 0.790585 0.814580 C\n0.278490 0.209415 0.314580 C\n0.778490 0.290585 0.314580 C\n0.221510 0.709415 0.814580 C\n0.796952 0.546007 0.624930 C\n0.203048 0.453993 0.124930 C\n0.703048 0.046007 0.124930 C\n0.296952 0.953993 0.624930 C\n0.824097 0.726789 0.778868 C\n0.175903 0.273211 0.278868 C\n0.675903 0.226789 0.278868 C\n0.324097 0.773211 0.778868 C\n0.754838 0.484810 0.802710 C\n0.245162 0.515190 0.302710 C\n0.745162 0.984810 0.302710 C\n0.254838 0.015190 0.802710 C\n0.515699 0.183503 0.471495 C\n0.484301 0.816497 0.971495 C\n0.984301 0.683503 0.971495 C\n0.015699 0.316497 0.471495 C\n0.476347 0.136113 0.653779 C\n0.523653 0.863887 0.153779 C\n0.023653 0.636113 0.153779 C\n0.976347 0.363887 0.653779 C\n0.547116 0.371501 0.620652 C\n0.452884 0.628499 0.120652 C\n0.952884 0.871501 0.120652 C\n0.047116 0.128499 0.620652 C\n0.414297 0.256171 0.511691 C\n0.585703 0.743829 0.011691 C\n0.085703 0.756171 0.011691 C\n0.914297 0.243829 0.511691 C\n0.445023 0.441334 0.661042 C\n0.554977 0.558666 0.161042 C\n0.054977 0.941334 0.161042 C\n0.945023 0.058666 0.661042 C\n0.484384 0.492259 0.479514 C\n0.515616 0.507741 0.979514 C\n0.015616 0.992259 0.979514 C\n0.984384 0.007741 0.479514 C\n0.611383 0.821123 0.450372 Br\n0.388617 0.178877 0.950372 Br\n0.888617 0.321123 0.950372 Br\n0.111383 0.678877 0.450372 Br\n0.624652 0.153305 0.835245 Br\n0.375348 0.846695 0.335245 Br\n0.875348 0.653305 0.335245 Br\n0.124652 0.346695 0.835245 Br\n0.707767 0.793957 0.694554 N\n0.292233 0.206043 0.194554 N\n0.792233 0.293957 0.194554 N\n0.207767 0.706043 0.694554 N\n0.742683 0.481655 0.682637 N\n0.257317 0.518345 0.182637 N\n0.757317 0.981655 0.182637 N\n0.242683 0.018345 0.682637 N\n0.813238 0.728529 0.659451 N\n0.186762 0.271471 0.159451 N\n0.686762 0.228529 0.159451 N\n0.313238 0.771471 0.659451 N\n0.770835 0.667396 0.841690 N\n0.229165 0.332604 0.341690 N\n0.729165 0.167396 0.341690 N\n0.270835 0.832604 0.841690 N\n0.531268 0.184679 0.590811 N\n0.468732 0.815321 0.090811 N\n0.968732 0.684679 0.090811 N\n0.031268 0.315321 0.590811 N\n0.466867 0.309118 0.444880 N\n0.533133 0.690882 0.944880 N\n0.033133 0.809118 0.944880 N\n0.966867 0.190882 0.444880 N\n0.426920 0.259086 0.630421 N\n0.573080 0.740914 0.130421 N\n0.073080 0.759086 0.130421 N\n0.926920 0.240914 0.630421 N\n0.498538 0.499692 0.598775 N\n0.501462 0.500308 0.098775 N\n0.001462 0.999692 0.098775 N\n0.998538 0.000308 0.598775 N\n0.557604 0.782423 0.712809 O\n0.442396 0.217577 0.212809 O\n0.942396 0.282423 0.212809 O\n0.057604 0.717577 0.712809 O\n0.682021 0.187546 0.567479 O\n0.317979 0.812454 0.067479 O\n0.817979 0.687546 0.067479 O\n0.182021 0.312454 0.567479 O\n",
"nsites": 212,
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"elements": [
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"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-Mn-N-O",
"density": 1.7349231177656323,
"density_atomic": 0.10425346616300978,
"volume": 2033.50553034389,
"volume_molar": 5.776441764136489,
"formula_full": "Mn4 H112 C48 Br8 N32 O8",
"formula_reduced": "MnH28C12Br2(N4O)2",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -1230.65169035,
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"updated_at": "2021-11-28T01:35:24.391000Z",
"spacegroup": 33
},
{
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