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{
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{
"id": "mp-776490",
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"structure_string": "Al16 O24\n1.0\n4.827573 0.000000 0.000000\n0.000000 5.090363 0.000000\n0.000000 0.000000 14.095221\nAl O\n16 24\ndirect\n0.999740 0.185049 0.072853 Al\n0.997959 0.747036 0.178637 Al\n0.999740 0.314951 0.572853 Al\n0.997959 0.752964 0.678637 Al\n0.502041 0.247036 0.178637 Al\n0.502041 0.252964 0.678637 Al\n0.500260 0.685049 0.072853 Al\n0.500260 0.814951 0.572853 Al\n0.499740 0.185049 0.427147 Al\n0.499740 0.314951 0.927147 Al\n0.497959 0.747036 0.321363 Al\n0.497959 0.752964 0.821363 Al\n0.000260 0.685049 0.427147 Al\n0.002041 0.247036 0.321363 Al\n0.002041 0.252964 0.821363 Al\n0.000260 0.814951 0.927147 Al\n0.143010 0.118660 0.203287 O\n0.143010 0.381340 0.703287 O\n0.153792 0.836510 0.049840 O\n0.153792 0.663490 0.549840 O\n0.198003 0.963291 0.376610 O\n0.198003 0.536709 0.876610 O\n0.301997 0.463291 0.376610 O\n0.301997 0.036709 0.876610 O\n0.346208 0.163490 0.549840 O\n0.346208 0.336510 0.049840 O\n0.356990 0.618660 0.203287 O\n0.356990 0.881340 0.703287 O\n0.643010 0.118660 0.296713 O\n0.643010 0.381340 0.796713 O\n0.653792 0.836510 0.450160 O\n0.653792 0.663490 0.950160 O\n0.698003 0.536709 0.623390 O\n0.698003 0.963291 0.123390 O\n0.801997 0.463291 0.123390 O\n0.801997 0.036709 0.623390 O\n0.846208 0.336510 0.450160 O\n0.846208 0.163490 0.950160 O\n0.856990 0.881340 0.796713 O\n0.856990 0.618660 0.296713 O\n",
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"formula_full": "Al16 O24",
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"updated_at": "2021-11-28T01:36:41.317000Z",
"spacegroup": 61
},
{
"id": "mp-772071",
"created_at": "2022-09-04T14:44:56.296244Z",
"structure_string": "Li4 Mn3 Fe5 O16\n1.0\n2.924801 5.069126 0.000000\n-2.924801 5.069126 0.000000\n0.000000 0.032329 9.540251\nLi Mn Fe O\n4 3 5 16\ndirect\n0.669475 0.669475 0.891432 Li\n0.998338 0.998338 0.996139 Li\n0.000767 0.000767 0.497519 Li\n0.333837 0.333837 0.392694 Li\n0.829850 0.829850 0.214823 Mn\n0.662246 0.169003 0.714883 Mn\n0.169003 0.662246 0.714883 Mn\n0.829503 0.338789 0.214530 Fe\n0.663879 0.663879 0.492637 Fe\n0.338789 0.829503 0.214530 Fe\n0.169586 0.169586 0.713840 Fe\n0.330652 0.330652 0.988983 Fe\n0.838004 0.322282 0.603643 O\n0.517842 0.517842 0.341444 O\n0.672049 0.672049 0.102716 O\n0.994115 0.994115 0.311373 O\n0.996892 0.996892 0.809059 O\n0.322282 0.838004 0.603643 O\n0.964174 0.526799 0.338278 O\n0.526799 0.964174 0.338278 O\n0.162573 0.162573 0.098120 O\n0.838708 0.838708 0.603957 O\n0.483843 0.039092 0.833228 O\n0.039092 0.483843 0.833228 O\n0.337750 0.337750 0.608914 O\n0.671696 0.155556 0.100524 O\n0.481921 0.481921 0.834030 O\n0.155556 0.671696 0.100524 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.272067296622878,
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"volume": 282.8910486128746,
"volume_molar": 6.0843204088954765,
"formula_full": "Li4 Mn3 Fe5 O16",
"formula_reduced": "Li4Mn3Fe5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -208.41554623,
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"updated_at": "2021-11-28T01:36:45.447000Z",
"spacegroup": 8
},
{
"id": "mp-753709",
"created_at": "2022-09-04T14:44:55.368795Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n7.573148 5.262162 0.000000\n-7.573148 5.262162 0.000000\n0.000000 4.354911 6.433319\nBa Ca I\n2 2 8\ndirect\n0.634578 0.365422 0.750000 Ba\n0.365422 0.634578 0.250000 Ba\n0.002399 0.997601 0.250000 Ca\n0.997601 0.002399 0.750000 Ca\n0.647865 0.770834 0.718824 I\n0.941709 0.284261 0.420549 I\n0.229166 0.352135 0.781176 I\n0.715739 0.058291 0.079451 I\n0.284261 0.941709 0.920549 I\n0.770834 0.647865 0.218824 I\n0.058291 0.715739 0.579451 I\n0.352135 0.229166 0.281176 I\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.436887630416434,
"density_atomic": 0.023403214084677874,
"volume": 512.7500845217846,
"volume_molar": 25.732109864100707,
"formula_full": "Ba2 Ca2 I8",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -42.88353282999999,
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"spacegroup": 15
},
{
"id": "mp-756900",
"created_at": "2022-09-04T14:44:55.985650Z",
"structure_string": "Co7 O12\n1.0\n4.314704 2.455236 0.000000\n-4.314704 2.455236 0.000000\n0.000000 2.092180 9.392481\nCo O\n7 12\ndirect\n0.909875 0.090125 0.500000 Co\n0.005827 0.544684 0.227064 Co\n0.763574 0.236426 0.000000 Co\n0.455316 0.994173 0.772936 Co\n0.575932 0.424068 0.500000 Co\n0.440646 0.559354 0.000000 Co\n0.243723 0.756277 0.500000 Co\n0.055777 0.251313 0.116030 O\n0.748687 0.944223 0.883970 O\n0.819401 0.358457 0.615888 O\n0.641543 0.180599 0.384112 O\n0.715619 0.506948 0.103694 O\n0.493052 0.284381 0.896306 O\n0.536104 0.722852 0.601614 O\n0.277148 0.463896 0.398386 O\n0.410294 0.843731 0.109992 O\n0.156269 0.589706 0.890008 O\n0.216750 0.044120 0.610390 O\n0.955880 0.783250 0.389610 O\n",
"nsites": 19,
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"elements": [
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"O"
],
"chemical_system": "Co-O",
"density": 5.044392951608494,
"density_atomic": 0.09547705824006322,
"volume": 199.00068508842463,
"volume_molar": 6.307421773362769,
"formula_full": "Co7 O12",
"formula_reduced": "Co7O12",
"formula_anonymous": "A7B12",
"energy": -128.88614422,
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"updated_at": "2021-11-28T01:36:42.651000Z",
"spacegroup": 5
},
{
"id": "mp-770647",
"created_at": "2022-09-04T14:44:55.369866Z",
"structure_string": "Li4 Si2 Sn2 C2 O14\n1.0\n6.568079 0.000000 0.000000\n0.000000 5.113579 0.000000\n0.000000 0.327125 8.661341\nLi Si Sn C O\n4 2 2 2 14\ndirect\n0.502652 0.779743 0.782978 Li\n0.997348 0.779743 0.782978 Li\n0.497348 0.220257 0.217022 Li\n0.002652 0.220257 0.217022 Li\n0.750000 0.287138 0.580162 Si\n0.250000 0.712862 0.419838 Si\n0.250000 0.205511 0.646334 Sn\n0.750000 0.794489 0.353666 Sn\n0.250000 0.265721 0.945794 C\n0.750000 0.734279 0.054206 C\n0.750000 0.697271 0.911229 O\n0.250000 0.032763 0.886773 O\n0.250000 0.464016 0.840822 O\n0.946210 0.173635 0.676506 O\n0.553790 0.173635 0.676506 O\n0.250000 0.812056 0.599387 O\n0.750000 0.611409 0.566131 O\n0.250000 0.388591 0.433869 O\n0.750000 0.187944 0.400613 O\n0.446210 0.826365 0.323494 O\n0.053790 0.826365 0.323494 O\n0.750000 0.535984 0.159178 O\n0.750000 0.967237 0.113227 O\n0.250000 0.302729 0.088771 O\n",
"nsites": 24,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O-Si-Sn",
"density": 3.2500772045821575,
"density_atomic": 0.08250167517791607,
"volume": 290.90318406557986,
"volume_molar": 7.299416341562963,
"formula_full": "Li4 Si2 Sn2 C2 O14",
"formula_reduced": "Li2SiSnCO7",
"formula_anonymous": "ABCD2E7",
"energy": -171.44475228,
"energy_per_atom": -7.1435313449999995,
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"updated_at": "2021-11-28T01:36:44.073000Z",
"spacegroup": 11
},
{
"id": "mp-1233499",
"created_at": "2022-09-04T14:44:57.114899Z",
"structure_string": "Mg1 Fe7 Ni6 O16\n1.0\n4.303979 -4.290853 -0.009481\n-4.348847 -0.049362 -4.198733\n8.672564 4.339249 -4.143687\nMg Fe Ni O\n1 7 6 16\ndirect\n0.812500 0.687500 0.062500 Mg\n0.312500 0.687500 0.062500 Fe\n0.066386 0.968026 0.833055 Fe\n0.560374 0.926987 0.316374 Fe\n0.058730 0.409512 0.294965 Fe\n0.558614 0.406974 0.291945 Fe\n0.566270 0.965488 0.830035 Fe\n0.064626 0.448013 0.808626 Fe\n0.052302 0.924173 0.317414 Ni\n0.312500 0.687500 0.562500 Ni\n0.812500 0.687500 0.562500 Ni\n0.312500 0.187500 0.562500 Ni\n0.812500 0.187500 0.562500 Ni\n0.572698 0.450827 0.807586 Ni\n0.450035 0.566404 0.196800 O\n0.184150 0.798254 0.438856 O\n0.676244 0.800878 0.442411 O\n0.195786 0.308419 0.439561 O\n0.914821 0.557860 0.194903 O\n0.418588 0.032644 0.209529 O\n0.674299 0.302420 0.439937 O\n0.903124 0.027287 0.210702 O\n0.174965 0.808596 0.928200 O\n0.440850 0.576746 0.686144 O\n0.710179 0.817140 0.930097 O\n0.206412 0.342356 0.915471 O\n0.948756 0.574122 0.682589 O\n0.429214 0.066581 0.685439 O\n0.950701 0.072580 0.685063 O\n0.721876 0.347713 0.914298 O\n",
"nsites": 30,
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"elements": [
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"density": 5.428541711084996,
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"volume": 313.0393544821909,
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"formula_full": "Mg1 Fe7 Ni6 O16",
"formula_reduced": "MgFe7(Ni3O8)2",
"formula_anonymous": "AB6C7D16",
"energy": -217.58156342,
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"updated_at": "2021-11-28T01:36:41.553000Z",
"spacegroup": 2
},
{
"id": "mp-1175827",
"created_at": "2022-09-04T14:44:55.392372Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.899145 0.000000 0.000000\n-1.456733 -6.331295 0.000000\n-1.193482 0.137875 -7.679431\nLi Mn Co O\n9 2 5 16\ndirect\n0.126386 0.115731 0.373393 Li\n0.626570 0.628220 0.875503 Li\n0.353948 0.870210 0.605451 Li\n0.897104 0.383118 0.139148 Li\n0.616492 0.119063 0.368268 Li\n0.131599 0.628047 0.882437 Li\n0.871737 0.870239 0.621932 Li\n0.374407 0.384341 0.134277 Li\n0.249101 0.748670 0.248015 Li\n0.007366 0.001401 0.006066 Mn\n0.246205 0.249447 0.748202 Mn\n0.497643 0.508546 0.492185 Co\n0.748523 0.249680 0.750492 Co\n0.501316 0.998264 0.003554 Co\n0.003924 0.505412 0.489009 Co\n0.753286 0.749114 0.249472 Co\n0.830002 0.060255 0.179644 O\n0.304588 0.543923 0.686147 O\n0.041485 0.800486 0.434073 O\n0.540964 0.288777 0.914183 O\n0.301997 0.054780 0.161122 O\n0.801644 0.533998 0.678111 O\n0.568075 0.798665 0.441051 O\n0.074532 0.298970 0.933899 O\n0.422834 0.195079 0.571380 O\n0.935539 0.709026 0.059859 O\n0.709588 0.963987 0.836593 O\n0.187436 0.434744 0.328277 O\n0.949881 0.199165 0.589781 O\n0.459385 0.713748 0.066886 O\n0.175267 0.954826 0.816848 O\n0.691174 0.440069 0.314739 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.185791690399932,
"density_atomic": 0.1115679145035774,
"volume": 286.8208135142109,
"volume_molar": 5.397735349625901,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.92654765,
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"spacegroup": 1
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{
"id": "mp-1187582",
"created_at": "2022-09-04T14:44:56.005219Z",
"structure_string": "Yb1 Mn3\n1.0\n4.058206 0.000000 0.000000\n0.000000 4.058206 0.000000\n0.000000 0.000000 4.058206\nYb Mn\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n",
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"density": 8.394137332203302,
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"volume": 66.83474045957661,
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"formula_full": "Yb1 Mn3",
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{
"id": "mp-1208227",
"created_at": "2022-09-04T14:44:56.127933Z",
"structure_string": "V6 Pb10 F38\n1.0\n-7.372663 7.372663 3.884783\n7.372663 -7.372663 3.884783\n7.372663 7.372663 -3.884783\nV Pb F\n6 10 38\ndirect\n0.717256 0.217256 0.824578 V\n0.392677 0.892677 0.175422 V\n0.892677 0.717256 0.500000 V\n0.217256 0.392677 0.500000 V\n0.248321 0.248321 0.000000 V\n0.748321 0.748321 0.000000 V\n0.330463 0.170347 0.298443 Pb\n0.871904 0.032020 0.701557 Pb\n0.032020 0.330463 0.160116 Pb\n0.830463 0.532020 0.160116 Pb\n0.170347 0.871904 0.839884 Pb\n0.371904 0.670347 0.839884 Pb\n0.532020 0.371904 0.701557 Pb\n0.670347 0.830463 0.298443 Pb\n0.712874 0.212874 0.500000 Pb\n0.212874 0.712874 0.500000 Pb\n0.539276 0.039276 0.646603 F\n0.392673 0.892673 0.353397 F\n0.892673 0.539276 0.500000 F\n0.039276 0.392673 0.500000 F\n0.287964 0.530013 0.372023 F\n0.157990 0.915941 0.627977 F\n0.915941 0.287964 0.757951 F\n0.787964 0.415941 0.757951 F\n0.530013 0.157990 0.242049 F\n0.657990 0.030013 0.242049 F\n0.415941 0.657990 0.627977 F\n0.030013 0.787964 0.372023 F\n0.364184 0.864184 0.994007 F\n0.870177 0.370177 0.005993 F\n0.370177 0.364184 0.500000 F\n0.864184 0.870177 0.500000 F\n0.210267 0.710267 0.727571 F\n0.982697 0.482697 0.272429 F\n0.482697 0.210267 0.500000 F\n0.710267 0.982697 0.500000 F\n0.997319 0.997319 0.000000 F\n0.497319 0.497319 0.000000 F\n0.297470 0.359956 0.178540 F\n0.181416 0.118930 0.821460 F\n0.118930 0.297470 0.937514 F\n0.797470 0.618930 0.937514 F\n0.359956 0.181416 0.062486 F\n0.681416 0.859956 0.062486 F\n0.618930 0.681416 0.821460 F\n0.859956 0.797470 0.178540 F\n0.645829 0.503579 0.351123 F\n0.152456 0.294705 0.648877 F\n0.294705 0.645829 0.142250 F\n0.145829 0.794705 0.142250 F\n0.503579 0.152456 0.857750 F\n0.652456 0.003579 0.857750 F\n0.794705 0.652456 0.648877 F\n0.003579 0.145829 0.351123 F\n",
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