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{
"id": "mp-1189040",
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{
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"volume": 630.996190298195,
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"formula_full": "Ba8 Gd4 Sb4 O24",
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"spacegroup": 201
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{
"id": "mp-581229",
"created_at": "2022-09-04T14:40:37.849115Z",
"structure_string": "Gd12 Ge12 O42\n1.0\n6.858147 0.000000 0.000000\n0.258610 6.920457 0.000000\n1.414346 0.405197 18.621197\nGd Ge O\n12 12 42\ndirect\n0.098797 0.107161 0.089493 Gd\n0.197327 0.370265 0.908031 Gd\n0.118484 0.448190 0.410444 Gd\n0.485822 0.461959 0.738886 Gd\n0.988731 0.199669 0.738714 Gd\n0.890698 0.578937 0.587528 Gd\n0.012668 0.804409 0.259057 Gd\n0.805605 0.628314 0.091228 Gd\n0.903914 0.892599 0.909786 Gd\n0.388452 0.858697 0.600261 Gd\n0.519578 0.544956 0.261924 Gd\n0.596358 0.130725 0.393627 Gd\n0.700634 0.388647 0.916315 Ge\n0.122645 0.956044 0.444361 Ge\n0.805169 0.082244 0.557327 Ge\n0.303542 0.609890 0.082930 Ge\n0.989370 0.335921 0.257492 Ge\n0.377768 0.347552 0.580285 Ge\n0.629604 0.659666 0.420554 Ge\n0.647851 0.140297 0.059236 Ge\n0.520757 0.005384 0.211406 Ge\n0.013200 0.666103 0.743781 Ge\n0.481609 0.996476 0.786659 Ge\n0.356030 0.857924 0.939487 Ge\n0.818256 0.292503 0.090068 O\n0.175425 0.425750 0.045305 O\n0.549278 0.251341 0.982238 O\n0.705504 0.784585 0.337073 O\n0.455088 0.744960 0.016231 O\n0.829938 0.571713 0.954039 O\n0.446611 0.801954 0.732329 O\n0.150279 0.481040 0.787525 O\n0.550979 0.197968 0.267757 O\n0.193456 0.053563 0.968066 O\n0.194355 0.448791 0.528834 O\n0.651227 0.165574 0.753266 O\n0.491409 0.541431 0.137405 O\n0.489069 0.837846 0.468319 O\n0.263303 0.144959 0.407245 O\n0.125262 0.703300 0.657449 O\n0.810309 0.944698 0.031029 O\n0.560109 0.909249 0.877431 O\n0.852219 0.519014 0.212141 O\n0.182169 0.489622 0.279267 O\n0.297007 0.211200 0.658943 O\n0.484229 0.471221 0.388685 O\n0.940060 0.878984 0.787483 O\n0.111350 0.768843 0.118759 O\n0.889695 0.245578 0.615750 O\n0.103254 0.779195 0.380510 O\n0.892135 0.230165 0.879869 O\n0.519489 0.535542 0.611990 O\n0.264470 0.128926 0.815009 O\n0.442660 0.091236 0.121106 O\n0.739656 0.876023 0.182970 O\n0.547145 0.180978 0.532604 O\n0.724016 0.869511 0.599294 O\n0.352345 0.836561 0.245228 O\n0.064530 0.125977 0.211739 O\n0.819495 0.516335 0.721614 O\n0.512022 0.460109 0.862627 O\n0.876645 0.088385 0.461980 O\n0.112733 0.898697 0.536868 O\n0.820107 0.554946 0.469764 O\n0.878906 0.293803 0.343698 O\n0.184292 0.706857 0.908780 O\n",
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"elements": [
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"density": 6.445801974604361,
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"formula_full": "Gd12 Ge12 O42",
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},
{
"id": "mp-1031754",
"created_at": "2022-09-04T14:40:42.911245Z",
"structure_string": "Ca1 Hf1 Mg6 O8\n1.0\n8.892224 0.000000 -0.000000\n0.000000 4.411054 -0.000000\n0.000000 -0.000000 4.411054\nCa Hf Mg O\n1 1 6 8\ndirect\n-0.000000 -0.000000 -0.000000 Ca\n-0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.263820 -0.000000 0.500000 Mg\n0.736180 0.000000 0.500000 Mg\n0.263820 0.500000 -0.000000 Mg\n0.736180 0.500000 0.000000 Mg\n0.267295 -0.000000 0.000000 O\n0.732705 0.000000 -0.000000 O\n0.257284 0.500000 0.500000 O\n0.742716 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"density": 4.725698400084891,
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"volume": 173.01953605704065,
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"formula_full": "Ca1 Hf1 Mg6 O8",
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{
"id": "mp-779627",
"created_at": "2022-09-04T14:40:36.772983Z",
"structure_string": "Li12 Mn2 Fe10 B12 O36\n1.0\n8.243644 0.000000 0.000000\n4.120569 7.141223 0.000000\n0.037299 0.032871 12.557132\nLi Mn Fe B O\n12 2 10 12 36\ndirect\n0.984256 0.301717 0.874761 Li\n0.985074 0.301788 0.125719 Li\n0.984684 0.300905 0.375165 Li\n0.984461 0.300556 0.624419 Li\n0.301506 0.714511 0.874391 Li\n0.301975 0.713934 0.624487 Li\n0.301056 0.713459 0.375057 Li\n0.300988 0.714103 0.125311 Li\n0.713184 0.986086 0.624193 Li\n0.713851 0.984885 0.374887 Li\n0.712632 0.985219 0.875956 Li\n0.714199 0.984737 0.125270 Li\n0.361069 0.012171 0.750245 Mn\n0.012296 0.626597 0.999649 Mn\n0.359016 0.007301 0.001879 Fe\n0.361367 0.007438 0.499406 Fe\n0.359701 0.006942 0.250907 Fe\n0.007558 0.631876 0.499181 Fe\n0.006483 0.634061 0.747926 Fe\n0.007603 0.630656 0.250841 Fe\n0.632729 0.360046 0.499443 Fe\n0.633873 0.359315 0.999915 Fe\n0.633712 0.358946 0.749870 Fe\n0.632956 0.359890 0.249680 Fe\n0.998360 0.002131 0.000238 B\n0.999663 0.998115 0.749763 B\n0.000214 0.999839 0.499749 B\n0.999909 0.999905 0.250246 B\n0.666019 0.666727 0.126926 B\n0.666575 0.665704 0.875035 B\n0.668081 0.665442 0.623179 B\n0.666747 0.665986 0.375139 B\n0.333626 0.334290 0.874967 B\n0.332908 0.335246 0.623564 B\n0.333109 0.333335 0.375038 B\n0.334765 0.332597 0.126515 B\n0.916337 0.192945 0.750325 O\n0.916464 0.196782 0.000797 O\n0.914636 0.194446 0.500258 O\n0.915311 0.194298 0.250546 O\n0.579483 0.558974 0.125054 O\n0.580018 0.557747 0.874894 O\n0.580639 0.558368 0.624923 O\n0.579379 0.558847 0.374820 O\n0.192895 0.891267 0.000185 O\n0.194258 0.891252 0.498611 O\n0.194335 0.890425 0.249418 O\n0.192897 0.886933 0.749442 O\n0.860343 0.579709 0.128733 O\n0.860906 0.578783 0.376723 O\n0.860229 0.579631 0.872425 O\n0.861894 0.578790 0.624304 O\n0.558660 0.860831 0.125670 O\n0.558786 0.859749 0.877834 O\n0.559529 0.860274 0.373676 O\n0.560594 0.859907 0.621579 O\n0.252833 0.220758 0.877268 O\n0.254278 0.217977 0.374957 O\n0.253384 0.220344 0.623675 O\n0.254741 0.218521 0.126607 O\n0.886866 0.920192 0.999786 O\n0.886823 0.916402 0.749728 O\n0.890774 0.914924 0.500396 O\n0.890744 0.915011 0.250958 O\n0.527540 0.254469 0.875292 O\n0.527149 0.255021 0.624713 O\n0.527148 0.254607 0.374908 O\n0.528575 0.254160 0.125007 O\n0.218139 0.528825 0.623356 O\n0.219500 0.528223 0.872379 O\n0.217741 0.527306 0.375127 O\n0.219965 0.526840 0.126709 O\n",
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"formula_full": "Li12 Mn2 Fe10 B12 O36",
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{
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{
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"structure_string": "Al4 Pb2 O8\n1.0\n2.579102 -4.662365 0.000000\n2.579102 4.662365 0.000000\n0.000000 0.000000 8.569749\nAl Pb O\n4 2 8\ndirect\n0.295878 0.639722 0.554322 Al\n0.639722 0.295878 0.445678 Al\n0.295878 0.639722 0.945678 Al\n0.639722 0.295878 0.054322 Al\n0.969573 0.029999 0.750000 Pb\n0.029999 0.969573 0.250000 Pb\n0.165591 0.538161 0.750000 O\n0.538161 0.165591 0.250000 O\n0.358264 0.358264 0.500000 O\n0.358264 0.358264 0.000000 O\n0.618485 0.000988 0.554303 O\n0.000988 0.618485 0.445697 O\n0.000988 0.618485 0.054303 O\n0.618485 0.000988 0.945697 O\n",
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{
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"id": "mp-13869",
"created_at": "2022-09-04T14:40:35.676864Z",
"structure_string": "Cr20 O48\n1.0\n8.393525 0.000000 0.000000\n0.000000 8.433685 0.000000\n0.000000 0.000000 12.272543\nCr O\n20 48\ndirect\n0.890490 0.748056 0.413416 Cr\n0.390490 0.751944 0.086584 Cr\n0.609510 0.748056 0.586584 Cr\n0.109510 0.751944 0.913416 Cr\n0.109510 0.251944 0.586584 Cr\n0.609510 0.248056 0.913416 Cr\n0.390490 0.251944 0.413416 Cr\n0.890490 0.248056 0.086584 Cr\n0.528582 0.610106 0.328503 Cr\n0.028582 0.889894 0.171497 Cr\n0.971418 0.610106 0.671497 Cr\n0.471418 0.889894 0.828503 Cr\n0.471418 0.389894 0.671497 Cr\n0.971418 0.110106 0.828503 Cr\n0.028582 0.389894 0.328503 Cr\n0.528582 0.110106 0.171497 Cr\n0.750000 0.102804 0.500000 Cr\n0.250000 0.397196 0.000000 Cr\n0.250000 0.897196 0.500000 Cr\n0.750000 0.602804 0.000000 Cr\n0.643752 0.008633 0.245640 O\n0.143752 0.491367 0.254360 O\n0.856248 0.008633 0.754360 O\n0.356248 0.491367 0.745640 O\n0.356248 0.991367 0.754360 O\n0.856248 0.508633 0.745640 O\n0.143752 0.991367 0.245640 O\n0.643752 0.508633 0.254360 O\n0.623726 0.219822 0.430952 O\n0.123726 0.280178 0.069048 O\n0.876274 0.219822 0.569048 O\n0.376274 0.280178 0.930952 O\n0.376274 0.780178 0.569048 O\n0.876274 0.719822 0.930952 O\n0.123726 0.780178 0.430952 O\n0.623726 0.719822 0.069048 O\n0.145119 0.015682 0.580253 O\n0.854881 0.984318 0.419747 O\n0.645119 0.984318 0.580253 O\n0.145119 0.515682 0.919747 O\n0.915644 0.273566 0.247913 O\n0.415644 0.226434 0.252087 O\n0.584356 0.273566 0.752087 O\n0.084356 0.226434 0.747913 O\n0.084356 0.726434 0.752087 O\n0.584356 0.773566 0.747913 O\n0.415644 0.726434 0.247913 O\n0.915644 0.773566 0.252087 O\n0.647321 0.222001 0.079032 O\n0.147321 0.277999 0.420968 O\n0.852679 0.222001 0.920968 O\n0.352679 0.277999 0.579032 O\n0.352679 0.777999 0.920968 O\n0.852679 0.722001 0.579032 O\n0.147321 0.777999 0.079032 O\n0.647321 0.722001 0.420968 O\n0.912738 0.014926 0.101182 O\n0.412738 0.485074 0.398818 O\n0.587262 0.014926 0.898818 O\n0.087262 0.485074 0.601182 O\n0.087262 0.985074 0.898818 O\n0.587262 0.514926 0.601182 O\n0.412738 0.985074 0.101182 O\n0.912738 0.514926 0.398818 O\n0.854881 0.484318 0.080253 O\n0.354881 0.015682 0.419747 O\n0.645119 0.484318 0.919747 O\n0.354881 0.515682 0.080253 O\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 3.455616523653627,
"density_atomic": 0.07827310930284263,
"volume": 868.7530188292961,
"volume_molar": 7.693754360389636,
"formula_full": "Cr20 O48",
"formula_reduced": "Cr5O12",
"formula_anonymous": "A5B12",
"energy": -553.44130106,
"energy_per_atom": -8.13884266264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.48530106,
"band_gap": 1.3909,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9997711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.289000Z",
"spacegroup": 60
}
]
}