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{
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{
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{
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"structure_string": "La6 Fe2 Co2 S14\n1.0\n9.999704 -0.000000 0.000000\n-4.999852 8.659998 0.000000\n-0.000000 -0.000000 6.117318\nLa Fe Co S\n6 2 2 14\ndirect\n0.221261 0.378757 0.264937 La\n0.621243 0.842505 0.264937 La\n0.157496 0.778739 0.264937 La\n0.778739 0.621243 0.764938 La\n0.378757 0.157496 0.764938 La\n0.842504 0.221261 0.764938 La\n0.333333 0.666667 0.849804 Fe\n0.666666 0.333333 0.349804 Fe\n0.000000 0.000000 0.445790 Co\n0.000000 0.000000 0.945790 Co\n0.567585 0.090111 0.479324 S\n0.522526 0.432415 0.479324 S\n0.909889 0.477475 0.479324 S\n0.432415 0.909889 0.979324 S\n0.477474 0.567585 0.979324 S\n0.090111 0.522526 0.979324 S\n0.787083 0.910654 0.691887 S\n0.212917 0.089346 0.191886 S\n0.876428 0.787083 0.191886 S\n0.089346 0.876429 0.691887 S\n0.333333 0.666667 0.484794 S\n0.123572 0.212917 0.691887 S\n0.910654 0.123572 0.191886 S\n0.666666 0.333333 0.984794 S\n",
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{
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"structure_string": "Ti2 Al2 W4 O16\n1.0\n5.563548 -0.000000 0.000000\n-0.000000 4.383942 2.254647\n0.000000 -0.216014 10.236605\nTi Al W O\n2 2 4 16\ndirect\n0.374152 0.500000 0.750000 Ti\n0.625848 0.500000 0.250000 Ti\n0.648208 0.000001 0.750000 Al\n0.351792 0.000000 0.250000 Al\n0.134127 0.222537 0.505699 W\n0.134127 0.777463 0.994301 W\n0.865873 0.777463 0.494301 W\n0.865873 0.222537 0.005699 W\n0.123182 0.295845 0.115919 O\n0.876818 0.704156 0.884082 O\n0.354735 0.212278 0.362655 O\n0.354735 0.787722 0.137346 O\n0.645266 0.787723 0.637346 O\n0.645266 0.212278 0.862655 O\n0.141734 0.220543 0.871444 O\n0.609982 0.731260 0.365267 O\n0.858266 0.779458 0.128557 O\n0.858266 0.220542 0.371444 O\n0.876818 0.295845 0.615919 O\n0.609982 0.268740 0.134734 O\n0.390019 0.268741 0.634734 O\n0.390019 0.731260 0.865267 O\n0.141734 0.779458 0.628557 O\n0.123182 0.704155 0.384082 O\n",
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{
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"created_at": "2022-09-04T14:38:33.307412Z",
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"structure_string": "Pr6 F18\n1.0\n3.555241 -6.157857 0.000000\n3.555241 6.157857 -0.000000\n0.000000 0.000000 7.304762\nPr F\n6 18\ndirect\n0.343471 -0.000000 0.750000 Pr\n0.656529 0.656529 0.750000 Pr\n-0.000000 0.343471 0.750000 Pr\n0.656529 -0.000000 0.250000 Pr\n0.343471 0.343471 0.250000 Pr\n-0.000000 0.656529 0.250000 Pr\n0.940092 0.629690 0.581296 F\n0.629690 0.940092 0.918704 F\n0.310402 0.370310 0.918704 F\n0.059908 0.689598 0.918704 F\n0.629690 0.689598 0.418704 F\n0.310402 0.940092 0.418704 F\n0.059908 0.370310 0.418704 F\n0.370310 0.059908 0.081296 F\n0.333333 0.666667 0.179750 F\n0.940092 0.310402 0.081296 F\n0.689598 0.059908 0.581296 F\n0.666667 0.333333 0.320250 F\n0.666667 0.333333 0.820250 F\n0.333333 0.666667 0.679750 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n0.689598 0.629690 0.081296 F\n0.370310 0.310402 0.581296 F\n",
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{
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"created_at": "2022-09-04T14:38:33.619053Z",
"updated_at": "2022-09-04T14:38:33.619076Z",
"structure_string": "K8 Cu4 Cl12\n1.0\n4.102720 0.000000 0.000000\n0.000000 11.944324 0.000000\n0.000000 0.000000 12.519244\nK Cu Cl\n8 4 12\ndirect\n0.750000 0.674038 0.017634 K\n0.250000 0.487077 0.324961 K\n0.750000 0.174038 0.482366 K\n0.750000 0.512923 0.675039 K\n0.250000 0.825962 0.517634 K\n0.250000 0.987077 0.175039 K\n0.250000 0.325962 0.982366 K\n0.750000 0.012923 0.824960 K\n0.250000 0.245374 0.699305 Cu\n0.750000 0.254626 0.199305 Cu\n0.750000 0.754625 0.300695 Cu\n0.250000 0.745374 0.800695 Cu\n0.250000 0.366620 0.551804 Cl\n0.250000 0.222680 0.291763 Cl\n0.250000 0.722680 0.208236 Cl\n0.750000 0.277320 0.791763 Cl\n0.750000 0.777319 0.708236 Cl\n0.250000 0.558565 0.860585 Cl\n0.750000 0.441434 0.139415 Cl\n0.250000 0.866620 0.948196 Cl\n0.750000 0.633380 0.448196 Cl\n0.750000 0.133380 0.051804 Cl\n0.250000 0.058565 0.639414 Cl\n0.750000 0.941434 0.360585 Cl\n",
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{
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"created_at": "2022-09-04T14:38:37.886485Z",
"updated_at": "2022-09-04T14:38:37.886509Z",
"structure_string": "Sn8 Cl16\n1.0\n0.000000 9.230912 -0.006798\n4.409452 0.000000 0.000000\n0.000000 -0.010921 -15.506684\nSn Cl\n8 16\ndirect\n0.577373 0.749800 0.383845 Sn\n0.422627 0.249800 0.116155 Sn\n0.422627 0.250200 0.616155 Sn\n0.577373 0.750200 0.883845 Sn\n0.077381 0.250084 0.366158 Sn\n0.922619 0.750084 0.133842 Sn\n0.922619 0.749916 0.633842 Sn\n0.077381 0.249916 0.866158 Sn\n0.078800 0.249939 0.571392 Cl\n0.921200 0.749939 0.928608 Cl\n0.421202 0.249962 0.321392 Cl\n0.578798 0.749961 0.178608 Cl\n0.578798 0.750038 0.678608 Cl\n0.421202 0.250038 0.821392 Cl\n0.344330 0.750051 0.990159 Cl\n0.844320 0.250157 0.259845 Cl\n0.655670 0.249948 0.009841 Cl\n0.344330 0.749948 0.490159 Cl\n0.078800 0.250060 0.071392 Cl\n0.155680 0.750156 0.240155 Cl\n0.155680 0.749843 0.740155 Cl\n0.844320 0.249843 0.759845 Cl\n0.655670 0.250051 0.509841 Cl\n0.921200 0.750060 0.428608 Cl\n",
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{
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"created_at": "2022-09-04T14:38:45.573659Z",
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"structure_string": "Rb4 Ga4 H16\n1.0\n5.678481 -0.000000 0.000000\n0.000000 7.420792 0.000000\n-0.000000 -0.000000 9.280672\nRb Ga H\n4 4 16\ndirect\n0.250000 0.333383 0.679665 Rb\n0.250000 0.166617 0.179665 Rb\n0.750000 0.666617 0.320334 Rb\n0.750000 0.833383 0.820334 Rb\n0.250000 0.691350 0.066688 Ga\n0.250000 0.808650 0.566687 Ga\n0.750000 0.308650 0.933312 Ga\n0.750000 0.191350 0.433312 Ga\n0.477728 0.681363 0.581853 H\n0.022272 0.818637 0.081853 H\n0.022272 0.681363 0.581853 H\n0.477728 0.818637 0.081853 H\n0.522272 0.318637 0.418147 H\n0.977728 0.181363 0.918147 H\n0.750000 0.051878 0.301886 H\n0.750000 0.095190 0.586806 H\n0.250000 0.948122 0.698114 H\n0.250000 0.551878 0.198114 H\n0.522272 0.181363 0.918147 H\n0.750000 0.404810 0.086806 H\n0.250000 0.904810 0.413194 H\n0.250000 0.595190 0.913194 H\n0.750000 0.448122 0.801886 H\n0.977728 0.318637 0.418147 H\n",
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{
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"structure_string": "La6 Ga2 Cu2 Se14\n1.0\n10.698348 0.000000 0.000000\n-5.349175 9.265041 0.000000\n0.000000 -0.000000 6.204147\nLa Ga Cu Se\n6 2 2 14\ndirect\n0.139869 0.774758 0.082620 La\n0.225242 0.365111 0.082620 La\n0.634889 0.860131 0.082620 La\n0.860131 0.225242 0.582620 La\n0.774758 0.634889 0.582620 La\n0.365111 0.139869 0.582620 La\n0.333333 0.666667 0.495281 Ga\n0.666667 0.333333 0.995282 Ga\n0.000000 0.000000 0.108053 Cu\n0.000000 0.000000 0.608054 Cu\n0.572802 0.090109 0.848563 Se\n0.482692 0.572802 0.348563 Se\n0.090108 0.517308 0.348563 Se\n0.427198 0.909891 0.348563 Se\n0.666667 0.333333 0.380966 Se\n0.333333 0.666667 0.880966 Se\n0.901832 0.157013 0.096470 Se\n0.098168 0.842987 0.596471 Se\n0.744818 0.901832 0.596471 Se\n0.842987 0.744819 0.096470 Se\n0.909891 0.482692 0.848563 Se\n0.255181 0.098168 0.096470 Se\n0.157013 0.255181 0.596471 Se\n0.517308 0.427198 0.848563 Se\n",
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{
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"updated_at": "2022-09-04T14:38:45.937571Z",
"structure_string": "Dy16 Mg4 Ni4\n1.0\n8.249445 -0.000000 4.762819\n2.749815 7.777651 4.762819\n-0.000000 -0.000000 9.525638\nDy Mg Ni\n16 4 4\ndirect\n0.346046 0.346046 0.346047 Dy\n0.934304 0.934305 0.565695 Dy\n0.565694 0.565694 0.934306 Dy\n0.934305 0.565694 0.934306 Dy\n0.565694 0.934305 0.565695 Dy\n0.934305 0.565694 0.565695 Dy\n0.812522 0.812523 0.187478 Dy\n0.187477 0.187477 0.812523 Dy\n0.565694 0.934305 0.934306 Dy\n0.187476 0.812523 0.187477 Dy\n0.187476 0.812523 0.812524 Dy\n0.812523 0.187477 0.187477 Dy\n0.961859 0.346046 0.346047 Dy\n0.346046 0.961859 0.346047 Dy\n0.346046 0.346046 0.961860 Dy\n0.812523 0.187477 0.812524 Dy\n0.579621 0.579622 0.579623 Mg\n0.579621 0.579622 0.261135 Mg\n0.579622 0.261135 0.579622 Mg\n0.261134 0.579622 0.579623 Mg\n0.142003 0.573992 0.142003 Ni\n0.142003 0.142003 0.142003 Ni\n0.142003 0.142003 0.573992 Ni\n0.573991 0.142003 0.142003 Ni\n",
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"created_at": "2022-09-04T14:38:36.885842Z",
"updated_at": "2022-09-04T14:38:36.885862Z",
"structure_string": "K2 Cr4 Fe2 O16\n1.0\n5.538074 -0.000153 -0.000136\n-2.768490 7.489545 3.617841\n0.000032 -0.140555 8.500062\nK Cr Fe O\n2 4 2 16\ndirect\n0.499980 0.000000 0.500001 K\n0.000020 -0.000000 0.000001 K\n0.645694 0.291359 0.974216 Cr\n0.145686 0.291359 0.474217 Cr\n0.854306 0.708642 0.525782 Cr\n0.354313 0.708641 0.025782 Cr\n0.750001 0.500002 0.250001 Fe\n0.249999 0.499998 0.749998 Fe\n0.906482 0.313757 0.353951 O\n0.406511 0.313769 0.853936 O\n0.092773 0.686202 0.146122 O\n0.592756 0.686214 0.646108 O\n0.407227 0.313798 0.353878 O\n0.907241 0.313785 0.853891 O\n0.274477 0.549002 0.956764 O\n0.451511 0.903171 0.864948 O\n0.225523 0.451000 0.543232 O\n0.725536 0.451000 0.043234 O\n0.093491 0.686230 0.646062 O\n0.951530 0.903173 0.364947 O\n0.048486 0.096829 0.635051 O\n0.548470 0.096829 0.135053 O\n0.774462 0.549000 0.456767 O\n0.593515 0.686243 0.146048 O\n",
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{
"id": "jvasp-119286",
"created_at": "2022-09-04T14:38:48.757877Z",
"updated_at": "2022-09-04T14:38:48.757902Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.062834 -0.203134 0.018902\n-2.219633 7.106019 -1.428142\n-0.020669 0.006434 5.640185\nLi Mn Co O\n7 4 1 12\ndirect\n0.333333 0.333333 0.833334 Li\n0.493468 0.010848 0.752821 Li\n0.173198 0.655818 0.913847 Li\n0.830789 0.332269 0.586740 Li\n0.835877 0.334399 0.079928 Li\n0.179516 0.664881 0.416510 Li\n0.487150 0.001786 0.250159 Li\n0.001214 0.009239 0.502121 Mn\n0.665451 0.657427 0.164547 Mn\n0.001054 0.008615 0.002275 Mn\n0.665611 0.658052 0.664393 Mn\n0.333333 0.333333 0.333334 Co\n0.062430 0.844739 0.711780 O\n0.604236 0.821927 0.954889 O\n0.377374 0.159136 0.531014 O\n0.289292 0.507530 0.135654 O\n0.768779 0.517702 0.379704 O\n0.897887 0.148965 0.286964 O\n0.057086 0.840605 0.209410 O\n0.609581 0.826062 0.457258 O\n0.376278 0.158777 0.048433 O\n0.290388 0.507890 0.618236 O\n0.756439 0.514019 0.878239 O\n0.910225 0.152648 0.788430 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.302381345715432,
"density_atomic": 0.11975174453499757,
"volume": 200.41461686586098,
"volume_molar": 5.028854304698687,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 2.785541327729885,
"spacegroup": 2
}
]
}