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"structure_string": "Li4 Cr4 Fe2 O12\n1.0\n4.963798 0.034409 0.000000\n-2.464739 4.308774 -0.000000\n-0.000000 0.000000 9.954226\nLi Cr Fe O\n4 4 2 12\ndirect\n0.148486 0.648486 0.750000 Li\n0.351514 0.851513 0.250000 Li\n0.648486 0.148486 0.750000 Li\n0.851514 0.351514 0.250000 Li\n0.161365 0.838633 0.500000 Cr\n0.338634 0.661365 0.000000 Cr\n0.661366 0.338634 0.000000 Cr\n0.838634 0.161366 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.506294 0.168491 0.394146 O\n0.823215 0.823215 0.397888 O\n0.331509 0.993706 0.894147 O\n0.676784 0.676784 0.897888 O\n0.323216 0.323215 0.102112 O\n0.006293 0.668490 0.105854 O\n0.493706 0.831509 0.605854 O\n0.168490 0.506293 0.394146 O\n0.993707 0.331509 0.894147 O\n0.831509 0.493706 0.605854 O\n0.176784 0.176784 0.602112 O\n0.668491 0.006294 0.105854 O\n",
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"structure_string": "Li2 V2 P4 O14\n1.0\n0.000000 4.849325 0.047506\n8.128109 0.000000 0.000000\n0.000000 -2.253687 -6.647424\nLi V P O\n2 2 4 14\ndirect\n0.826787 0.640269 0.331337 Li\n0.173213 0.140269 0.668661 Li\n0.784100 0.000274 0.271039 V\n0.215900 0.500274 0.728960 V\n0.595408 0.321609 0.475381 P\n0.404592 0.821609 0.524618 P\n0.794000 0.714582 0.918026 P\n0.206000 0.214582 0.081972 P\n0.750907 0.155956 0.489921 O\n0.249093 0.655956 0.510078 O\n0.871947 0.801799 0.121046 O\n0.060209 0.675472 0.857170 O\n0.608364 0.821620 0.398228 O\n0.391636 0.321620 0.601771 O\n0.392466 0.061638 0.085262 O\n0.809723 0.465924 0.518044 O\n0.607534 0.561638 0.914737 O\n0.128053 0.301799 0.878953 O\n0.398009 0.348955 0.242949 O\n0.190276 0.965924 0.481955 O\n0.601991 0.848955 0.757050 O\n0.939791 0.175472 0.142829 O\n",
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"structure_string": "Sb2 S2 Cl18\n1.0\n8.290076 -0.121868 2.234658\n1.709531 8.112812 2.234658\n-0.116956 -0.093463 8.593405\nSb S Cl\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.706418 0.706418 0.706590 S\n0.293582 0.293582 0.293411 S\n0.968146 0.968146 0.293170 Cl\n0.653538 0.653539 0.953485 Cl\n0.346462 0.346461 0.046516 Cl\n0.046511 0.346277 0.346148 Cl\n0.653723 0.953488 0.653853 Cl\n0.953489 0.653723 0.653853 Cl\n0.346277 0.046511 0.346148 Cl\n0.685543 0.685543 0.358880 Cl\n0.314457 0.314457 0.641121 Cl\n0.358394 0.685233 0.685404 Cl\n0.641605 0.314767 0.314597 Cl\n0.685233 0.358395 0.685404 Cl\n0.968359 0.293347 0.968397 Cl\n0.706653 0.031641 0.031604 Cl\n0.031641 0.706653 0.031604 Cl\n0.293347 0.968359 0.968397 Cl\n0.031854 0.031854 0.706831 Cl\n0.314767 0.641605 0.314597 Cl\n",
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"structure_string": "Al4 Fe4 O14\n1.0\n5.665597 0.000081 3.271183\n1.888624 5.341846 3.271159\n-0.000243 -0.000203 6.542787\nAl Fe O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500001 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.500000 0.500001 0.500000 Al\n0.000000 0.500000 -0.000000 Fe\n0.500001 -0.000001 -0.000001 Fe\n0.000001 -0.000001 0.500000 Fe\n0.000000 -0.000000 -0.000000 Fe\n0.656699 0.093322 0.093272 O\n0.093389 0.093326 0.656653 O\n0.656682 0.656696 0.093277 O\n0.906611 0.343376 0.343361 O\n0.343347 0.906675 0.343320 O\n0.343317 0.343306 0.906723 O\n0.343301 0.906680 0.906728 O\n0.906610 0.343333 0.906721 O\n0.093390 0.656624 0.656639 O\n0.656654 0.093325 0.656680 O\n0.375037 0.374992 0.374964 O\n0.624963 0.625009 0.625036 O\n0.906611 0.906675 0.343348 O\n0.093389 0.656669 0.093278 O\n",
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"structure_string": "Al4 Ni2 Cl16\n1.0\n6.804617 0.000270 3.007474\n3.070043 8.357851 2.257211\n-0.087937 -0.080987 9.400015\nAl Ni Cl\n4 2 16\ndirect\n0.340058 0.859688 0.964133 Al\n0.836571 0.359735 0.464086 Al\n0.163370 0.642779 0.534396 Al\n0.659831 0.142835 0.034341 Al\n0.994593 0.751317 0.249259 Ni\n0.005296 0.251239 0.749224 Ni\n0.296785 0.550071 0.305882 Cl\n0.344810 0.273644 0.054739 Cl\n0.841612 0.551498 0.276298 Cl\n0.158301 0.451025 0.722190 Cl\n0.655080 0.728886 0.943734 Cl\n0.165512 0.711396 0.976055 Cl\n0.703148 0.452452 0.692598 Cl\n0.847642 0.050073 0.805849 Cl\n0.834368 0.291129 0.022427 Cl\n0.672736 0.228991 0.443652 Cl\n0.147501 0.211351 0.476004 Cl\n0.152250 0.952455 0.192626 Cl\n0.668813 0.951136 0.222198 Cl\n0.327218 0.773512 0.554833 Cl\n0.852443 0.791181 0.522473 Cl\n0.331078 0.051385 0.776281 Cl\n",
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"created_at": "2022-09-04T14:36:43.599858Z",
"updated_at": "2022-09-04T14:36:43.599873Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409837 0.001389 -0.181615\n-0.186873 6.407113 -0.181615\n0.001348 0.001389 6.412410\nCa Fe Rh O\n6 2 2 12\ndirect\n0.750001 0.381156 0.118844 Ca\n0.118845 0.750000 0.381155 Ca\n0.381156 0.118844 0.750000 Ca\n0.881156 0.250000 0.618844 Ca\n0.250001 0.618844 0.881155 Ca\n0.618845 0.881156 0.249999 Ca\n0.750001 0.750000 0.749999 Fe\n0.250000 0.250000 0.250000 Fe\n0.500001 0.500000 0.499999 Rh\n0.000000 0.000000 0.000000 Rh\n0.097485 0.299412 0.960475 O\n0.799412 0.597485 0.460474 O\n0.539525 0.200589 0.402515 O\n0.402515 0.539525 0.200588 O\n0.200589 0.402515 0.539525 O\n0.700589 0.039525 0.902515 O\n0.902516 0.700588 0.039524 O\n0.039526 0.902515 0.700588 O\n0.460476 0.799411 0.597484 O\n0.597486 0.460475 0.799411 O\n0.960476 0.097485 0.299411 O\n0.299412 0.960475 0.097484 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Rh",
"O"
],
"chemical_system": "Ca-Fe-O-Rh",
"density": 4.728784392266159,
"density_atomic": 0.08353797691598414,
"volume": 263.35327730196116,
"volume_molar": 7.208865934180559,
"formula_full": "Ca6 Fe2 Rh2 O12",
"formula_reduced": "Ca3FeRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.9311700690909088,
"spacegroup": 167
}
]
}