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{
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"results": [
{
"id": "mp-1372590",
"created_at": "2022-09-04T14:42:12.194067Z",
"structure_string": "Li6 Cr6 Ga2 O16\n1.0\n5.182338 0.000000 0.000000\n-1.745410 5.656330 0.000000\n-0.870792 -3.293607 10.072131\nLi Cr Ga O\n6 6 2 16\ndirect\n0.994204 0.486485 0.001237 Li\n0.256542 0.874796 0.746836 Li\n0.495897 0.747204 0.501816 Li\n0.753513 0.628010 0.249098 Li\n0.996814 0.010559 0.003196 Li\n0.497181 0.250773 0.501221 Li\n0.616425 0.683579 0.874380 Cr\n0.621792 0.189138 0.872773 Cr\n0.125972 0.937889 0.374320 Cr\n0.385156 0.816234 0.125466 Cr\n0.887948 0.067720 0.625856 Cr\n0.112828 0.433077 0.372718 Cr\n0.872475 0.560973 0.625750 Ga\n0.377951 0.306174 0.129058 Ga\n0.338193 0.843550 0.938137 O\n0.340727 0.355636 0.943027 O\n0.596282 0.733166 0.690353 O\n0.100443 0.970092 0.187292 O\n0.602133 0.222687 0.685407 O\n0.831512 0.596865 0.438611 O\n0.094458 0.479329 0.192535 O\n0.847666 0.106253 0.440984 O\n0.168458 0.899629 0.560859 O\n0.896322 0.534640 0.813528 O\n0.893382 0.006539 0.816152 O\n0.395040 0.756805 0.316149 O\n0.166187 0.410878 0.548585 O\n0.668026 0.652045 0.056913 O\n0.399920 0.283912 0.313475 O\n0.666648 0.155519 0.054150 O\n",
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],
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"formula_full": "Li6 Cr6 Ga2 O16",
"formula_reduced": "Li3Cr3GaO8",
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"updated_at": "2021-11-28T01:35:49.831000Z",
"spacegroup": 1
},
{
"id": "mp-1227494",
"created_at": "2022-09-04T14:42:12.196194Z",
"structure_string": "Ca12 Fe2 Co6 O24\n1.0\n4.586390 2.641682 3.494207\n-4.586390 2.641682 3.494207\n0.000000 -10.579201 6.997768\nCa Fe Co O\n12 2 6 24\ndirect\n0.619849 0.880151 0.125000 Ca\n0.619849 0.880151 0.625000 Ca\n0.882810 0.250354 0.309325 Ca\n0.882810 0.250354 0.809325 Ca\n0.249646 0.617190 0.440675 Ca\n0.249646 0.617190 0.940675 Ca\n0.119701 0.749255 0.190389 Ca\n0.119701 0.749255 0.690389 Ca\n0.750745 0.380299 0.059611 Ca\n0.750745 0.380299 0.559611 Ca\n0.379461 0.120539 0.375000 Ca\n0.379461 0.120539 0.875000 Ca\n0.750209 0.749791 0.375000 Fe\n0.750209 0.749791 0.875000 Fe\n0.499241 0.500028 0.249878 Co\n0.499241 0.500028 0.749878 Co\n0.999972 0.000759 0.000122 Co\n0.999972 0.000759 0.500122 Co\n0.253809 0.246191 0.125000 Co\n0.253809 0.246191 0.625000 Co\n0.535694 0.209359 0.203307 O\n0.535694 0.209359 0.703307 O\n0.209881 0.411527 0.268883 O\n0.209881 0.411527 0.768883 O\n0.406994 0.537841 0.105764 O\n0.406994 0.537841 0.605764 O\n0.038430 0.908711 0.354626 O\n0.038430 0.908711 0.854626 O\n0.908605 0.709601 0.019035 O\n0.908605 0.709601 0.519035 O\n0.709453 0.037461 0.454156 O\n0.709453 0.037461 0.954156 O\n0.462539 0.790547 0.295844 O\n0.462539 0.790547 0.795844 O\n0.790399 0.591395 0.230965 O\n0.790399 0.591395 0.730965 O\n0.591289 0.461570 0.395374 O\n0.591289 0.461570 0.895374 O\n0.962159 0.093006 0.144236 O\n0.962159 0.093006 0.644236 O\n0.088473 0.290119 0.481117 O\n0.088473 0.290119 0.981117 O\n0.290641 0.964306 0.046693 O\n0.290641 0.964306 0.546693 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O",
"density": 4.342631349494903,
"density_atomic": 0.08650397858659069,
"volume": 508.64712489444514,
"volume_molar": 6.961692234735565,
"formula_full": "Ca12 Fe2 Co6 O24",
"formula_reduced": "Ca6Fe(CoO4)3",
"formula_anonymous": "AB3C6D12",
"energy": -310.56263695,
"energy_per_atom": -7.058241748863637,
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"updated_at": "2021-11-28T01:35:41.111000Z",
"spacegroup": 155
},
{
"id": "mp-772670",
"created_at": "2022-09-04T14:42:12.196605Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.597337 0.000000 0.000000\n-0.109831 8.998009 0.000000\n-0.032536 -0.179715 10.397823\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.245767 0.917104 0.880922 Na\n0.247972 0.917433 0.379483 Na\n0.001100 0.739804 0.624548 Na\n0.499525 0.738978 0.623984 Na\n0.498477 0.739673 0.124645 Na\n0.501523 0.260327 0.875355 Na\n0.500475 0.261022 0.376016 Na\n0.998900 0.260196 0.375452 Na\n0.752028 0.082567 0.620517 Na\n0.754233 0.082896 0.119078 Na\n0.004367 0.730816 0.123263 Li\n0.995633 0.269184 0.876737 Li\n0.751686 0.645245 0.893910 Fe\n0.750502 0.645018 0.391458 Fe\n0.249498 0.354982 0.608542 Fe\n0.248314 0.354755 0.106090 Fe\n0.246015 0.583578 0.850903 P\n0.246759 0.587709 0.348649 P\n0.753241 0.412291 0.651351 P\n0.753985 0.416422 0.149097 P\n0.756472 0.943832 0.866919 C\n0.752140 0.939166 0.364559 C\n0.247860 0.060834 0.635441 C\n0.243528 0.056168 0.133081 C\n0.252002 0.917248 0.643385 O\n0.233277 0.911934 0.139745 O\n0.751132 0.879319 0.977931 O\n0.751273 0.877115 0.476900 O\n0.750970 0.861513 0.762488 O\n0.756726 0.855734 0.261050 O\n0.063534 0.681409 0.894674 O\n0.439055 0.674026 0.894178 O\n0.062292 0.681661 0.394174 O\n0.438564 0.682028 0.388158 O\n0.246931 0.567338 0.701591 O\n0.750253 0.565933 0.588081 O\n0.237722 0.570825 0.198894 O\n0.764633 0.572738 0.089301 O\n0.235367 0.427262 0.910699 O\n0.762278 0.429175 0.801106 O\n0.249747 0.434067 0.411919 O\n0.753069 0.432662 0.298409 O\n0.561436 0.317972 0.611842 O\n0.937708 0.318339 0.605826 O\n0.560945 0.325974 0.105822 O\n0.936466 0.318591 0.105326 O\n0.243274 0.144266 0.738950 O\n0.249030 0.138487 0.237512 O\n0.248727 0.122885 0.523100 O\n0.248868 0.120681 0.022069 O\n0.766723 0.088066 0.860255 O\n0.747998 0.082752 0.356615 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9245118585188705,
"density_atomic": 0.08424532910863596,
"volume": 617.2449030728459,
"volume_molar": 7.148337864802374,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.8214686,
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"updated_at": "2021-11-28T01:35:35.485000Z",
"spacegroup": 2
},
{
"id": "mp-540231",
"created_at": "2022-09-04T14:42:12.149203Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n5.071465 0.000000 0.000000\n0.000000 8.503380 0.000000\n0.000000 5.801301 12.784698\nLi Fe P O\n8 4 8 28\ndirect\n0.241684 0.044888 0.825737 Li\n0.220911 0.505918 0.576105 Li\n0.258316 0.044888 0.325737 Li\n0.741684 0.955112 0.674263 Li\n0.779089 0.494082 0.423895 Li\n0.758316 0.955112 0.174263 Li\n0.720911 0.494082 0.923895 Li\n0.279089 0.505918 0.076105 Li\n0.255902 0.220587 0.521304 Fe\n0.244098 0.220587 0.021304 Fe\n0.755902 0.779413 0.978696 Fe\n0.744098 0.779413 0.478696 Fe\n0.238493 0.807850 0.622879 P\n0.761507 0.192150 0.377121 P\n0.738493 0.192150 0.877121 P\n0.261507 0.807850 0.122879 P\n0.264915 0.671284 0.353020 P\n0.764915 0.328716 0.146980 P\n0.235085 0.671284 0.853020 P\n0.735085 0.328716 0.646980 P\n0.872484 0.274440 0.942391 O\n0.441624 0.165688 0.898737 O\n0.941624 0.834312 0.601263 O\n0.558376 0.834312 0.101263 O\n0.591896 0.183807 0.142247 O\n0.938805 0.699255 0.861594 O\n0.717334 0.338523 0.258584 O\n0.875248 0.028560 0.880152 O\n0.561195 0.699255 0.361594 O\n0.282666 0.661477 0.741416 O\n0.372484 0.725560 0.557609 O\n0.375248 0.971440 0.619848 O\n0.782666 0.338523 0.758584 O\n0.058376 0.165688 0.398737 O\n0.127516 0.725560 0.057609 O\n0.828862 0.507857 0.568364 O\n0.671138 0.507857 0.068364 O\n0.328862 0.492143 0.931636 O\n0.217334 0.661477 0.241416 O\n0.908104 0.183807 0.642247 O\n0.171138 0.492143 0.431636 O\n0.124752 0.971440 0.119848 O\n0.624752 0.028560 0.380152 O\n0.091896 0.816193 0.357753 O\n0.408104 0.816193 0.857753 O\n0.438805 0.300745 0.638406 O\n0.627516 0.274440 0.442391 O\n0.061195 0.300745 0.138406 O\n",
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"elements": [
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],
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"volume": 551.334911323581,
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"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
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"energy": -353.48060362,
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"spacegroup": 14
},
{
"id": "mp-568698",
"created_at": "2022-09-04T14:42:12.209302Z",
"structure_string": "Mn4 H60 C18 N6 Cl14\n1.0\n7.326091 -12.689162 0.000000\n7.326091 12.689162 0.000000\n0.000000 0.000000 6.437555\nMn H C N Cl\n4 60 18 6 14\ndirect\n0.666667 0.333333 0.643033 Mn\n0.000000 0.000000 0.502594 Mn\n0.333333 0.666667 0.143033 Mn\n0.000000 0.000000 0.002594 Mn\n0.755613 0.679047 0.993300 H\n0.144225 0.686106 0.419103 H\n0.320953 0.076566 0.993300 H\n0.582719 0.935067 0.649199 H\n0.686106 0.541881 0.919103 H\n0.320953 0.244387 0.993300 H\n0.935067 0.352348 0.149199 H\n0.369576 0.123908 0.455636 H\n0.245668 0.876092 0.955636 H\n0.417281 0.064933 0.149199 H\n0.268391 0.134196 0.315575 H\n0.731609 0.865804 0.815575 H\n0.502137 0.751069 0.721900 H\n0.352348 0.417281 0.649199 H\n0.755613 0.076566 0.993300 H\n0.865804 0.134196 0.315575 H\n0.935067 0.582719 0.149199 H\n0.865804 0.731609 0.315575 H\n0.064933 0.417281 0.649199 H\n0.369576 0.245668 0.455636 H\n0.123908 0.754332 0.955636 H\n0.134196 0.865804 0.815575 H\n0.876092 0.630424 0.455636 H\n0.458119 0.313894 0.919103 H\n0.754332 0.123908 0.455636 H\n0.144225 0.458119 0.419103 H\n0.076566 0.320953 0.493300 H\n0.679047 0.755613 0.493300 H\n0.647652 0.064933 0.149199 H\n0.541881 0.686106 0.419103 H\n0.313894 0.855775 0.419103 H\n0.248931 0.497863 0.721900 H\n0.352348 0.935067 0.649199 H\n0.751069 0.502137 0.221900 H\n0.582719 0.647652 0.649199 H\n0.076566 0.755613 0.493300 H\n0.244387 0.923434 0.493300 H\n0.679047 0.923434 0.493300 H\n0.541881 0.855775 0.419103 H\n0.313894 0.458119 0.419103 H\n0.244387 0.320953 0.493300 H\n0.417281 0.352348 0.149199 H\n0.248931 0.751069 0.721900 H\n0.923434 0.679047 0.993300 H\n0.855775 0.313894 0.919103 H\n0.497863 0.248931 0.221900 H\n0.123908 0.369576 0.955636 H\n0.458119 0.144225 0.919103 H\n0.686106 0.144225 0.919103 H\n0.134196 0.268391 0.815575 H\n0.630424 0.754332 0.955636 H\n0.245668 0.369576 0.955636 H\n0.923434 0.244387 0.993300 H\n0.754332 0.630424 0.455636 H\n0.876092 0.245668 0.455636 H\n0.630424 0.876092 0.955636 H\n0.855775 0.541881 0.919103 H\n0.064933 0.647652 0.649199 H\n0.647652 0.582719 0.149199 H\n0.751069 0.248931 0.221900 H\n0.351105 0.175552 0.364418 C\n0.285771 0.883217 0.549396 C\n0.175552 0.824448 0.864418 C\n0.285771 0.402554 0.549396 C\n0.824448 0.648895 0.364418 C\n0.714229 0.116783 0.049396 C\n0.883217 0.597446 0.049396 C\n0.714229 0.597446 0.049396 C\n0.597446 0.714229 0.549396 C\n0.402554 0.116783 0.049396 C\n0.175552 0.351105 0.864418 C\n0.116783 0.402554 0.549396 C\n0.597446 0.883217 0.549396 C\n0.824448 0.175552 0.364418 C\n0.116783 0.714229 0.549396 C\n0.402554 0.285771 0.049396 C\n0.883217 0.285771 0.049396 C\n0.648895 0.824448 0.864418 C\n0.580466 0.790233 0.675281 N\n0.419534 0.209767 0.175281 N\n0.790233 0.209767 0.175281 N\n0.209767 0.419534 0.675281 N\n0.790233 0.580466 0.175281 N\n0.209767 0.790233 0.675281 N\n0.078439 0.156877 0.253666 Cl\n0.333333 0.666667 0.515068 Cl\n0.921561 0.078439 0.753666 Cl\n0.921561 0.843123 0.753666 Cl\n0.842979 0.421489 0.530090 Cl\n0.157021 0.578511 0.030090 Cl\n0.421489 0.578511 0.030090 Cl\n0.156877 0.078439 0.753666 Cl\n0.578511 0.421489 0.530090 Cl\n0.421489 0.842979 0.030090 Cl\n0.666667 0.333333 0.015068 Cl\n0.078439 0.921561 0.253666 Cl\n0.843123 0.921561 0.253666 Cl\n0.578511 0.157021 0.530090 Cl\n",
"nsites": 102,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
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"density_atomic": 0.08522047935560986,
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"volume_molar": 7.066541757962521,
"formula_full": "Mn4 H60 C18 N6 Cl14",
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"energy": -531.49819931,
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},
{
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"created_at": "2022-09-04T14:42:12.150991Z",
"structure_string": "Zr16 Se16\n1.0\n5.250851 0.000000 0.000000\n0.005348 5.427698 0.000000\n0.082995 0.981736 27.695083\nZr Se\n16 16\ndirect\n0.501355 0.103147 0.291372 Zr\n0.499304 0.969496 0.507238 Zr\n0.495112 0.980408 0.719508 Zr\n0.498362 0.530437 0.999896 Zr\n0.504044 0.441309 0.198333 Zr\n0.999844 0.496286 0.101388 Zr\n0.500196 0.459026 0.378100 Zr\n0.997138 0.472474 0.297342 Zr\n0.998060 0.481257 0.504532 Zr\n0.501414 0.523221 0.578004 Zr\n0.484969 0.551569 0.793970 Zr\n0.003629 0.524116 0.718255 Zr\n0.017971 0.532878 0.910845 Zr\n0.000126 0.029317 0.578728 Zr\n0.492559 0.921524 0.917414 Zr\n0.007623 0.932693 0.825963 Zr\n0.500629 0.016056 0.606929 Se\n0.998939 0.456505 0.007724 Se\n0.499900 0.505716 0.099707 Se\n0.003379 0.542309 0.195954 Se\n0.496677 0.597196 0.286681 Se\n0.999424 0.507410 0.394288 Se\n0.498492 0.483480 0.476917 Se\n0.000973 0.520407 0.608179 Se\n0.502674 0.493279 0.693916 Se\n0.985049 0.442791 0.813087 Se\n0.515486 0.431536 0.903028 Se\n0.001763 0.995301 0.285577 Se\n0.999071 0.988811 0.478780 Se\n0.997291 0.017118 0.688716 Se\n0.505072 0.036738 0.815784 Se\n0.993476 0.016190 0.923845 Se\n",
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