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{
"id": "mp-30028",
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"structure_string": "Y1 Si2 Rh3\n1.0\n2.765413 -4.789836 0.000000\n2.765413 4.789836 0.000000\n0.000000 0.000000 3.683145\nY Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n",
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{
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"nsites": 46,
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],
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"density_atomic": 0.05981832217170714,
"volume": 768.9951561656651,
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"formula_full": "Fe6 C18 Se4 O18",
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{
"id": "mp-774837",
"created_at": "2022-09-04T14:48:23.274428Z",
"structure_string": "Li8 Fe12 Ni4 O32\n1.0\n8.066597 0.003902 0.015515\n0.006363 8.174011 -0.002025\n0.015606 -0.000227 8.054244\nLi Fe Ni O\n8 12 4 32\ndirect\n0.003562 0.000374 0.998133 Li\n0.247500 0.249626 0.250683 Li\n0.247539 0.750971 0.749853 Li\n0.500062 0.998832 0.497344 Li\n0.504273 0.497623 0.997661 Li\n0.748070 0.252433 0.754672 Li\n0.748238 0.749640 0.253893 Li\n0.000853 0.500377 0.497571 Li\n0.121011 0.128238 0.623851 Fe\n0.124796 0.376347 0.872418 Fe\n0.126955 0.624678 0.122886 Fe\n0.371915 0.375020 0.622122 Fe\n0.373642 0.621725 0.371168 Fe\n0.378581 0.871746 0.123914 Fe\n0.622354 0.373729 0.374749 Fe\n0.627219 0.122579 0.127771 Fe\n0.628314 0.875026 0.878299 Fe\n0.872766 0.125304 0.376817 Fe\n0.873904 0.878275 0.628724 Fe\n0.878019 0.627513 0.877085 Fe\n0.124341 0.875018 0.374401 Ni\n0.375606 0.125225 0.874155 Ni\n0.624171 0.624746 0.625644 Ni\n0.876000 0.374964 0.125843 Ni\n0.107764 0.110687 0.387690 O\n0.108754 0.896372 0.617780 O\n0.114772 0.608143 0.886949 O\n0.133655 0.145583 0.859711 O\n0.113439 0.391568 0.110250 O\n0.135223 0.360514 0.634950 O\n0.137844 0.639394 0.358143 O\n0.144095 0.856971 0.131268 O\n0.357103 0.141830 0.632422 O\n0.360305 0.362453 0.857829 O\n0.362603 0.634392 0.134848 O\n0.382200 0.607982 0.607409 O\n0.367570 0.853619 0.358828 O\n0.385005 0.389376 0.385297 O\n0.392519 0.108241 0.116057 O\n0.392209 0.888011 0.889101 O\n0.607496 0.387292 0.610545 O\n0.609290 0.604492 0.383398 O\n0.614293 0.887837 0.114490 O\n0.638495 0.357844 0.139004 O\n0.617102 0.106346 0.891594 O\n0.637088 0.142018 0.364820 O\n0.639321 0.862148 0.642070 O\n0.642171 0.643581 0.867509 O\n0.860215 0.358333 0.363374 O\n0.861432 0.133419 0.141496 O\n0.864407 0.862095 0.864693 O\n0.881350 0.893100 0.394101 O\n0.866396 0.641951 0.642272 O\n0.884968 0.115678 0.612853 O\n0.889248 0.392358 0.888126 O\n0.891978 0.616500 0.111606 O\n",
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"density": 4.603974799901333,
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"formula_full": "Li8 Fe12 Ni4 O32",
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"energy": -380.94607091,
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"spacegroup": 96
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{
"id": "mp-759603",
"created_at": "2022-09-04T14:48:25.266210Z",
"structure_string": "H36 C4 N20 Cl8\n1.0\n21.528370 0.000000 0.000000\n0.000000 4.628258 0.000000\n0.000000 0.667151 6.998035\nH C N Cl\n36 4 20 8\ndirect\n0.952901 0.845065 0.876523 H\n0.598877 0.869879 0.568066 H\n0.547099 0.845065 0.376523 H\n0.901123 0.869879 0.068066 H\n0.879992 0.808549 0.511569 H\n0.954791 0.734058 0.597346 H\n0.712735 0.723940 0.677309 H\n0.620008 0.808549 0.011569 H\n0.352532 0.677130 0.827813 H\n0.545209 0.734058 0.097346 H\n0.787265 0.723940 0.177309 H\n0.147468 0.677130 0.327813 H\n0.292721 0.633822 0.555582 H\n0.186510 0.601057 0.725948 H\n0.578183 0.508199 0.951137 H\n0.207279 0.633822 0.055582 H\n0.313490 0.601057 0.225948 H\n0.921817 0.508199 0.451137 H\n0.078183 0.491801 0.548863 H\n0.686510 0.398943 0.774052 H\n0.792721 0.366178 0.944418 H\n0.421817 0.491801 0.048863 H\n0.813490 0.398943 0.274052 H\n0.707279 0.366178 0.444418 H\n0.852532 0.322870 0.672187 H\n0.212735 0.276060 0.822691 H\n0.454791 0.265942 0.902654 H\n0.647468 0.322870 0.172187 H\n0.379992 0.191451 0.988431 H\n0.287265 0.276060 0.322691 H\n0.045209 0.265942 0.402654 H\n0.120008 0.191451 0.488431 H\n0.098877 0.130121 0.931934 H\n0.452901 0.154935 0.623477 H\n0.401123 0.130121 0.431934 H\n0.047099 0.154935 0.123477 H\n0.875047 0.589022 0.883918 C\n0.624953 0.589022 0.383918 C\n0.375047 0.410978 0.616082 C\n0.124953 0.410978 0.116082 C\n0.909772 0.803605 0.935690 N\n0.590228 0.803605 0.435690 N\n0.911544 0.644110 0.560317 N\n0.676815 0.576761 0.679042 N\n0.588456 0.644110 0.060317 N\n0.386164 0.535583 0.782183 N\n0.823185 0.576761 0.179042 N\n0.828782 0.480866 0.996327 N\n0.328782 0.519134 0.503673 N\n0.113836 0.535583 0.282183 N\n0.886164 0.464417 0.717817 N\n0.671218 0.480866 0.496327 N\n0.171218 0.519134 0.003673 N\n0.176815 0.423239 0.820958 N\n0.613836 0.464417 0.217817 N\n0.411544 0.355890 0.939683 N\n0.323185 0.423239 0.320958 N\n0.088456 0.355890 0.439683 N\n0.409772 0.196395 0.564310 N\n0.090228 0.196395 0.064310 N\n0.292773 0.945807 0.960961 Cl\n0.207227 0.945807 0.460961 Cl\n0.041373 0.816765 0.712338 Cl\n0.458627 0.816765 0.212338 Cl\n0.541373 0.183235 0.787662 Cl\n0.958627 0.183235 0.287662 Cl\n0.792773 0.054193 0.539039 Cl\n0.707227 0.054193 0.039039 Cl\n",
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"formula_full": "H36 C4 N20 Cl8",
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{
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"created_at": "2022-09-04T14:48:29.877096Z",
"structure_string": "Na4 Mn8 O16\n1.0\n4.950635 0.000000 0.000000\n0.000000 5.704737 0.000000\n0.000000 0.000000 11.414637\nNa Mn O\n4 8 16\ndirect\n0.020031 0.750000 0.250000 Na\n0.357780 0.750000 0.750000 Na\n0.642220 0.250000 0.250000 Na\n0.979969 0.250000 0.750000 Na\n0.004150 0.250000 0.004884 Mn\n0.995850 0.750000 0.995116 Mn\n0.004150 0.250000 0.495116 Mn\n0.995850 0.750000 0.504884 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.167164 0.002862 0.591852 O\n0.167164 0.002862 0.908148 O\n0.167164 0.497138 0.591852 O\n0.167164 0.497138 0.908148 O\n0.337909 0.250000 0.091075 O\n0.337909 0.250000 0.408925 O\n0.326276 0.750000 0.086222 O\n0.326276 0.750000 0.413778 O\n0.673724 0.250000 0.586222 O\n0.673724 0.250000 0.913778 O\n0.662091 0.750000 0.591075 O\n0.662091 0.750000 0.908925 O\n0.832836 0.997138 0.408148 O\n0.832836 0.502862 0.408148 O\n0.832836 0.997138 0.091852 O\n0.832836 0.502862 0.091852 O\n",
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{
"id": "mp-1175464",
"created_at": "2022-09-04T14:48:24.113610Z",
"structure_string": "Li9 Co7 O16\n1.0\n3.009411 0.000000 0.000000\n1.466065 6.202420 0.000000\n0.329712 0.022917 15.454256\nLi Co O\n9 7 16\ndirect\n0.562482 0.876985 0.687240 Li\n0.812881 0.374692 0.437523 Li\n0.058741 0.880132 0.186522 Li\n0.187119 0.625308 0.562477 Li\n0.437518 0.123015 0.312760 Li\n0.681309 0.630909 0.061361 Li\n0.318691 0.369091 0.938639 Li\n0.941259 0.119868 0.813478 Li\n0.000000 0.000000 0.000000 Li\n0.619025 0.757549 0.880494 Co\n0.380975 0.242451 0.119506 Co\n0.872815 0.253507 0.625239 Co\n0.127185 0.746493 0.374761 Co\n0.500000 0.000000 0.500000 Co\n0.752395 0.498017 0.248392 Co\n0.247605 0.501983 0.751608 Co\n0.066029 0.795574 0.784929 O\n0.353267 0.299747 0.533626 O\n0.609333 0.795959 0.282976 O\n0.721990 0.550758 0.658893 O\n0.981148 0.046559 0.408503 O\n0.236010 0.540967 0.157387 O\n0.818754 0.308319 0.040076 O\n0.481124 0.033018 0.901476 O\n0.018852 0.953441 0.591497 O\n0.278010 0.449242 0.341107 O\n0.518876 0.966982 0.098524 O\n0.646733 0.700253 0.466374 O\n0.933971 0.204426 0.215071 O\n0.181246 0.691681 0.959924 O\n0.763990 0.459033 0.842613 O\n0.390667 0.204041 0.717024 O\n",
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{
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{
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"structure_string": "Cu1 Cl2\n1.0\n4.520648 0.000000 0.000000\n0.000000 4.520648 0.000000\n0.000000 0.000000 4.317712\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
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{
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"structure_string": "Ca2 Ni4 O8\n1.0\n3.011159 -0.000066 0.618242\n1.400412 7.730674 0.822216\n0.186392 0.549317 6.745189\nCa Ni O\n2 4 8\ndirect\n0.347886 0.161950 0.150896 Ca\n0.654529 0.816094 0.882150 Ca\n0.640181 0.156209 0.571560 Ni\n0.137042 0.520954 0.212415 Ni\n0.865304 0.457274 0.820474 Ni\n0.362067 0.821966 0.461558 Ni\n0.866429 0.685755 0.588462 O\n0.461984 0.293461 0.790740 O\n0.540375 0.684540 0.242419 O\n0.135777 0.292367 0.444690 O\n0.160761 0.993698 0.692484 O\n0.753582 0.374757 0.125870 O\n0.841732 0.984284 0.340458 O\n0.248661 0.603492 0.907267 O\n",
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{
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{
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}