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{
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"formula_full": "Cu4 H28 C12 S4 N12 O16",
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},
{
"id": "mp-1196382",
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"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.700243 0.000000 0.000000\n-4.748358 -8.824605 0.000000\n-2.128133 0.542874 -10.206133\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.000000 0.500000 Ni\n0.460279 0.211845 0.624930 H\n0.539721 0.788155 0.375070 H\n0.627095 0.225909 0.703773 H\n0.372905 0.774091 0.296227 H\n0.666199 0.280102 0.366996 H\n0.333801 0.719898 0.633004 H\n0.710669 0.153467 0.346821 H\n0.289331 0.846533 0.653179 H\n0.083922 0.861050 0.395672 H\n0.916078 0.138950 0.604328 H\n0.294916 0.006461 0.330891 H\n0.705084 0.993539 0.669109 H\n0.866955 0.438618 0.833311 H\n0.133045 0.561382 0.166689 H\n0.830119 0.302955 0.922444 H\n0.169881 0.697045 0.077556 H\n0.317670 0.355833 0.968948 H\n0.682330 0.644167 0.031052 H\n0.060778 0.269070 0.185546 H\n0.939222 0.730930 0.814454 H\n0.670951 0.567525 0.481562 H\n0.329049 0.432475 0.518438 H\n0.522587 0.489409 0.333983 H\n0.477413 0.510591 0.666017 H\n0.510953 0.653526 0.164682 H\n0.489047 0.346474 0.835318 H\n0.677991 0.836639 0.161910 H\n0.322009 0.163361 0.838090 H\n0.849658 0.827314 0.505406 H\n0.150342 0.172686 0.494594 H\n0.880974 0.943319 0.368842 H\n0.119026 0.056681 0.631158 H\n0.797049 0.491488 0.143322 H\n0.202951 0.508512 0.856678 H\n0.592142 0.418617 0.152557 H\n0.407858 0.581383 0.847443 H\n0.023625 0.927009 0.081458 H\n0.976375 0.072991 0.918542 H\n0.969222 0.864777 0.119825 H\n0.030778 0.135223 0.880175 H\n0.930592 0.600949 0.492869 H\n0.069408 0.399051 0.507131 H\n0.001350 0.599771 0.348166 H\n0.998650 0.400229 0.651834 H\n0.649037 0.569114 0.374170 C\n0.350963 0.430886 0.625830 C\n0.643356 0.720264 0.192766 C\n0.356644 0.279736 0.807234 C\n0.851045 0.827703 0.398973 C\n0.148955 0.172297 0.601027 C\n0.714022 0.516160 0.182567 C\n0.285978 0.483840 0.817433 C\n0.289035 0.145441 0.175300 C\n0.710965 0.854559 0.824700 C\n0.920485 0.627678 0.387321 C\n0.079515 0.372322 0.612679 C\n0.682754 0.723137 0.336214 N\n0.317246 0.276863 0.663786 N\n0.752089 0.521104 0.326055 N\n0.247911 0.478896 0.673945 N\n0.724798 0.658474 0.129851 N\n0.275202 0.341526 0.870149 N\n0.961875 0.784176 0.364815 N\n0.038125 0.215824 0.635185 N\n0.943119 0.296027 0.186187 Cl\n0.056881 0.703973 0.813813 Cl\n0.548072 0.187691 0.621206 O\n0.451928 0.812309 0.378794 O\n0.619691 0.169770 0.348075 O\n0.380309 0.830230 0.651925 O\n0.290862 0.991716 0.423240 O\n0.709138 0.008284 0.576760 O\n0.778712 0.348643 0.858866 O\n0.221288 0.651357 0.141134 O\n0.255387 0.240605 0.178297 O\n0.744613 0.759395 0.821703 O\n",
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"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
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{
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"structure_string": "Na12 Mg6 B18 P12 H6 O76\n1.0\n5.933252 -10.276694 0.000000\n5.933252 10.276694 0.000000\n0.000000 0.000000 12.207213\nNa Mg B P H O\n12 6 18 12 6 76\ndirect\n0.287167 0.018185 0.822736 Na\n0.981815 0.268982 0.822736 Na\n0.731018 0.712833 0.822736 Na\n0.712833 0.981815 0.322736 Na\n0.018185 0.731018 0.322736 Na\n0.268982 0.287167 0.322736 Na\n0.666667 0.333333 0.176252 Na\n0.333333 0.666667 0.676252 Na\n0.333333 0.666667 0.163776 Na\n0.666667 0.333333 0.663776 Na\n0.000000 0.000000 0.078564 Na\n0.000000 0.000000 0.578564 Na\n0.499621 0.495665 0.077195 Mg\n0.504335 0.003956 0.077195 Mg\n0.996044 0.500379 0.077195 Mg\n0.500379 0.504335 0.577195 Mg\n0.495665 0.996044 0.577195 Mg\n0.003956 0.499621 0.577195 Mg\n0.296453 0.043681 0.225666 B\n0.956319 0.252772 0.225666 B\n0.747228 0.703547 0.225666 B\n0.703547 0.956319 0.725666 B\n0.043681 0.747228 0.725666 B\n0.252772 0.296453 0.725666 B\n0.407370 0.494574 0.829535 B\n0.505426 0.912796 0.829535 B\n0.087204 0.592630 0.829535 B\n0.592630 0.505426 0.329535 B\n0.494574 0.087204 0.329535 B\n0.912796 0.407370 0.329535 B\n0.039088 0.747632 0.927665 B\n0.252368 0.291456 0.927665 B\n0.708544 0.960912 0.927665 B\n0.960912 0.252368 0.427665 B\n0.747632 0.708544 0.427665 B\n0.291456 0.039088 0.427665 B\n0.803953 0.617774 0.037346 P\n0.382226 0.186179 0.037346 P\n0.813821 0.196047 0.037346 P\n0.196047 0.382226 0.537346 P\n0.617774 0.813821 0.537346 P\n0.186179 0.803953 0.537346 P\n0.188379 0.808042 0.112705 P\n0.191958 0.380338 0.112705 P\n0.619662 0.811621 0.112705 P\n0.811621 0.191958 0.612706 P\n0.808042 0.619662 0.612706 P\n0.380338 0.188379 0.612706 P\n0.337554 0.836839 0.907748 H\n0.163161 0.500715 0.907748 H\n0.499285 0.662446 0.907748 H\n0.662446 0.163161 0.407748 H\n0.836839 0.499285 0.407748 H\n0.500715 0.337554 0.407748 H\n0.834940 0.717953 0.134829 O\n0.282047 0.116986 0.134829 O\n0.883014 0.165060 0.134829 O\n0.165060 0.282047 0.634829 O\n0.717953 0.883014 0.634829 O\n0.116986 0.834940 0.634829 O\n0.669008 0.573107 0.990964 O\n0.426893 0.095901 0.990964 O\n0.904099 0.330992 0.990964 O\n0.330992 0.426893 0.490964 O\n0.573107 0.904099 0.490964 O\n0.095901 0.669008 0.490964 O\n0.899840 0.704364 0.943986 O\n0.295636 0.195476 0.943986 O\n0.804524 0.100160 0.943986 O\n0.100160 0.295636 0.443986 O\n0.704364 0.804524 0.443986 O\n0.195476 0.899840 0.443986 O\n0.202744 0.902246 0.208661 O\n0.097754 0.300498 0.208661 O\n0.699502 0.797256 0.208661 O\n0.797256 0.097754 0.708661 O\n0.902246 0.699502 0.708661 O\n0.300498 0.202744 0.708661 O\n0.830279 0.511231 0.075400 O\n0.488769 0.319048 0.075400 O\n0.680952 0.169721 0.075400 O\n0.169721 0.488769 0.575400 O\n0.511231 0.680952 0.575400 O\n0.319048 0.830279 0.575400 O\n0.105751 0.671790 0.161080 O\n0.328210 0.433961 0.161080 O\n0.566039 0.894249 0.161080 O\n0.894249 0.328210 0.661080 O\n0.671790 0.566039 0.661080 O\n0.433961 0.105751 0.661080 O\n0.320438 0.834007 0.069524 O\n0.165993 0.486431 0.069524 O\n0.513569 0.679562 0.069524 O\n0.679562 0.165993 0.569524 O\n0.834007 0.513569 0.569524 O\n0.486431 0.320438 0.569524 O\n0.629964 0.565406 0.228375 O\n0.434594 0.064557 0.228375 O\n0.935443 0.370036 0.228375 O\n0.370036 0.434594 0.728375 O\n0.565406 0.935443 0.728375 O\n0.064557 0.629964 0.728375 O\n0.084990 0.818458 0.826689 O\n0.181542 0.266532 0.826689 O\n0.733468 0.915010 0.826689 O\n0.915010 0.181542 0.326689 O\n0.818458 0.733468 0.326689 O\n0.266532 0.084990 0.326689 O\n0.368648 0.427375 0.927204 O\n0.572625 0.941272 0.927204 O\n0.058728 0.631352 0.927204 O\n0.631352 0.572625 0.427204 O\n0.427375 0.058728 0.427204 O\n0.941272 0.368648 0.427204 O\n0.371027 0.856627 0.831848 O\n0.143373 0.514399 0.831848 O\n0.485601 0.628973 0.831848 O\n0.628973 0.143373 0.331848 O\n0.856627 0.485601 0.331848 O\n0.514399 0.371027 0.331848 O\n0.113525 0.836412 0.019694 O\n0.163588 0.277113 0.019694 O\n0.722887 0.886475 0.019694 O\n0.886475 0.163588 0.519694 O\n0.836412 0.722887 0.519694 O\n0.277113 0.113525 0.519694 O\n0.333333 0.666667 0.364429 O\n0.666667 0.333333 0.864429 O\n0.000000 0.000000 0.289883 O\n0.000000 0.000000 0.789883 O\n",
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{
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{
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"structure_string": "Li12 Mn1 V3 P4 C4 O28\n1.0\n6.624613 0.000000 0.000000\n0.000000 8.503437 0.000000\n0.000000 0.871302 9.976222\nLi Mn V P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.902919 0.618428 Li\n0.000000 0.907127 0.118636 Li\n0.223604 0.721854 0.875539 Li\n0.776396 0.721854 0.875539 Li\n0.223369 0.724017 0.376402 Li\n0.776631 0.724017 0.376402 Li\n0.724743 0.277688 0.624000 Li\n0.275257 0.277688 0.624000 Li\n0.722700 0.277065 0.123308 Li\n0.277300 0.277065 0.123308 Li\n0.500000 0.095084 0.882371 Li\n0.500000 0.094644 0.382566 Li\n0.000000 0.339544 0.389760 Mn\n0.500000 0.669881 0.604033 V\n0.500000 0.670050 0.103578 V\n0.000000 0.329890 0.896899 V\n0.000000 0.587699 0.641106 P\n0.000000 0.591269 0.138118 P\n0.500000 0.411066 0.860010 P\n0.500000 0.410923 0.360354 P\n0.500000 0.964452 0.650609 C\n0.500000 0.964459 0.150397 C\n0.000000 0.035371 0.849631 C\n0.000000 0.032869 0.351040 C\n0.500000 0.924732 0.527901 O\n0.000000 0.889560 0.822549 O\n0.500000 0.924985 0.027711 O\n0.500000 0.851484 0.747357 O\n0.000000 0.886940 0.321660 O\n0.500000 0.851371 0.247129 O\n0.182414 0.690017 0.587887 O\n0.817586 0.690017 0.587887 O\n0.182936 0.692092 0.084820 O\n0.817064 0.692092 0.084820 O\n0.500000 0.577837 0.910436 O\n0.000000 0.569730 0.797979 O\n0.500000 0.577788 0.410623 O\n0.000000 0.575228 0.294881 O\n0.500000 0.430466 0.703369 O\n0.000000 0.420248 0.591415 O\n0.500000 0.430319 0.203599 O\n0.000000 0.421960 0.091682 O\n0.317517 0.308401 0.912930 O\n0.682483 0.308401 0.912930 O\n0.683261 0.308803 0.412814 O\n0.316739 0.308803 0.412814 O\n0.000000 0.148803 0.753108 O\n0.500000 0.110680 0.677620 O\n0.000000 0.145797 0.254022 O\n0.000000 0.075235 0.972445 O\n0.500000 0.110620 0.177571 O\n0.000000 0.069099 0.474006 O\n",
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"elements": [
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"chemical_system": "C-Li-Mn-O-P-V",
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"density_atomic": 0.09252992875042551,
"volume": 561.9803311451363,
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"formula_full": "Li12 Mn1 V3 P4 C4 O28",
"formula_reduced": "Li12MnV3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
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"updated_at": "2021-11-28T01:34:25.098000Z",
"spacegroup": 6
},
{
"id": "mp-542129",
"created_at": "2022-09-04T14:39:38.837816Z",
"structure_string": "Cs4 Al4 B4 P8 H4 O36\n1.0\n8.816717 0.000000 0.000000\n0.000000 9.361546 0.000000\n0.000000 2.413618 9.287646\nCs Al B P H O\n4 4 4 8 4 36\ndirect\n0.617742 0.304588 0.556539 Cs\n0.117742 0.695412 0.943461 Cs\n0.382258 0.695412 0.443461 Cs\n0.882258 0.304588 0.056539 Cs\n0.153504 0.302897 0.427673 Al\n0.653504 0.697103 0.072327 Al\n0.846496 0.697103 0.572327 Al\n0.346496 0.302897 0.927673 Al\n0.966815 0.156318 0.701319 B\n0.466815 0.843682 0.798681 B\n0.033185 0.843682 0.298681 B\n0.533185 0.156318 0.201319 B\n0.073895 0.428457 0.700584 P\n0.573895 0.571543 0.799416 P\n0.926105 0.571543 0.299416 P\n0.426105 0.428457 0.200584 P\n0.772251 0.910973 0.782640 P\n0.272251 0.089027 0.717360 P\n0.227749 0.089027 0.217360 P\n0.727749 0.910973 0.282640 P\n0.945044 0.105769 0.502301 H\n0.445044 0.894231 0.997699 H\n0.054956 0.894231 0.497699 H\n0.554956 0.105769 0.002301 H\n0.951144 0.299274 0.736353 O\n0.451144 0.700726 0.763647 O\n0.048856 0.700726 0.263647 O\n0.548856 0.299274 0.236353 O\n0.101771 0.070915 0.767896 O\n0.601771 0.929085 0.732104 O\n0.898229 0.929085 0.232104 O\n0.398229 0.070915 0.267896 O\n0.181360 0.405023 0.830351 O\n0.681360 0.594977 0.669649 O\n0.818640 0.594977 0.169649 O\n0.318640 0.405023 0.330351 O\n0.827578 0.075147 0.755861 O\n0.327578 0.924853 0.744139 O\n0.172422 0.924853 0.244139 O\n0.672422 0.075147 0.255861 O\n0.782086 0.836974 0.943109 O\n0.282086 0.163026 0.556891 O\n0.217914 0.163026 0.056891 O\n0.717914 0.836974 0.443109 O\n0.866458 0.834661 0.688526 O\n0.366458 0.165339 0.811474 O\n0.133542 0.165339 0.311474 O\n0.633542 0.834661 0.188526 O\n0.989964 0.573759 0.690565 O\n0.489964 0.426241 0.809435 O\n0.010036 0.426241 0.309435 O\n0.510036 0.573759 0.190565 O\n0.155742 0.421674 0.561372 O\n0.655742 0.578326 0.938628 O\n0.844258 0.578326 0.438628 O\n0.344258 0.421674 0.061372 O\n0.974680 0.188910 0.539940 O\n0.474680 0.811090 0.960060 O\n0.025320 0.811090 0.460060 O\n0.525320 0.188910 0.039940 O\n",
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"updated_at": "2021-11-28T01:34:42.529000Z",
"spacegroup": 14
}
]
}