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{
"id": "mp-698580",
"created_at": "2022-09-04T14:46:13.406759Z",
"structure_string": "Co7 Re17 O48\n1.0\n5.768994 0.000000 0.000000\n2.867131 6.737094 0.000000\n2.879701 0.069330 20.511471\nCo Re O\n7 17 48\ndirect\n0.483226 0.001216 0.002698 Co\n0.669757 0.014693 0.159736 Co\n0.665063 0.505351 0.666880 Co\n0.000040 0.007664 0.492572 Co\n0.843583 0.490069 0.339585 Co\n0.992576 0.505096 0.999706 Co\n0.174110 0.489088 0.666621 Co\n0.002448 0.999542 0.000361 Re\n0.332498 0.507643 0.328485 Re\n0.165853 0.996974 0.166570 Re\n0.499934 0.496997 0.999463 Re\n0.809777 0.001029 0.331333 Re\n0.135622 0.502778 0.166208 Re\n0.507929 0.990254 0.503704 Re\n0.141617 0.998234 0.668004 Re\n0.481017 0.499663 0.500294 Re\n0.694630 0.506473 0.166680 Re\n0.355876 0.992499 0.834805 Re\n0.364907 0.997473 0.331652 Re\n0.798702 0.005266 0.839180 Re\n0.860972 0.489451 0.833752 Re\n0.029880 0.497236 0.500741 Re\n0.695542 0.998007 0.666351 Re\n0.295338 0.508586 0.833830 Re\n0.511867 0.796335 0.165916 O\n0.838079 0.289338 0.998918 O\n0.619141 0.699015 0.998421 O\n0.385772 0.500892 0.230005 O\n0.729239 0.997293 0.062450 O\n0.118132 0.003150 0.266541 O\n0.452008 0.498078 0.101351 O\n0.188884 0.000645 0.071296 O\n0.616555 0.212198 0.499248 O\n0.994331 0.714754 0.330173 O\n0.225955 0.285385 0.332566 O\n0.287617 0.214080 0.164598 O\n0.364023 0.304895 0.000916 O\n0.838558 0.219822 0.167296 O\n0.162169 0.710365 0.999080 O\n0.726082 0.492773 0.562172 O\n0.053637 0.006821 0.391851 O\n0.450480 0.997978 0.602654 O\n0.789255 0.493165 0.439492 O\n0.557064 0.986942 0.407467 O\n0.882277 0.502828 0.241136 O\n0.947085 0.511185 0.092818 O\n0.162591 0.805192 0.834555 O\n0.301072 0.722423 0.668000 O\n0.537524 0.275213 0.668805 O\n0.850894 0.786025 0.502556 O\n0.481776 0.706345 0.330688 O\n0.177654 0.208875 0.499507 O\n0.040083 0.787295 0.167121 O\n0.666273 0.290913 0.332620 O\n0.041927 0.498468 0.906932 O\n0.392734 0.993136 0.733661 O\n0.780859 0.001590 0.932946 O\n0.116632 0.497100 0.760131 O\n0.872361 0.999459 0.742073 O\n0.221446 0.495168 0.573189 O\n0.284296 0.511463 0.424879 O\n0.623039 0.002592 0.257768 O\n0.992773 0.192240 0.833272 O\n0.811972 0.720887 0.666770 O\n0.455155 0.222192 0.835566 O\n0.358331 0.791262 0.501565 O\n0.022607 0.274099 0.669591 O\n0.547864 0.495508 0.898889 O\n0.605666 0.503082 0.775456 O\n0.953110 0.004930 0.593914 O\n0.700251 0.775524 0.836404 O\n0.262003 0.999806 0.927566 O\n",
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"formula_full": "Co7 Re17 O48",
"formula_reduced": "Co7Re17O48",
"formula_anonymous": "A7B17C48",
"energy": -629.65120504,
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"spacegroup": 1
},
{
"id": "mp-1185701",
"created_at": "2022-09-04T14:46:06.357350Z",
"structure_string": "Mg16 Al12 Re1\n1.0\n7.719300 -4.456740 3.151392\n-0.162744 8.443680 2.885632\n-7.393813 -4.080899 2.885632\nMg Al Re\n16 12 1\ndirect\n0.007403 0.359800 0.000000 Mg\n0.569629 0.259281 0.000000 Mg\n0.987178 0.000001 0.000001 Mg\n0.318822 0.597135 0.000001 Mg\n0.569629 0.000000 0.259281 Mg\n0.680063 0.673764 0.274231 Mg\n0.006299 0.600468 0.326236 Mg\n0.007403 0.000000 0.359800 Mg\n0.405833 0.725770 0.399533 Mg\n0.721688 0.402867 0.402867 Mg\n0.318822 0.000000 0.597135 Mg\n0.006299 0.326237 0.600467 Mg\n0.647603 0.640199 0.640198 Mg\n0.680063 0.274232 0.673764 Mg\n0.405833 0.399534 0.725770 Mg\n0.310348 0.740720 0.740720 Mg\n0.652698 0.806995 0.000000 Al\n0.811047 0.611546 0.000001 Al\n0.367414 0.362516 0.182273 Al\n0.185140 0.817726 0.180241 Al\n0.845702 0.193006 0.193005 Al\n0.367414 0.182273 0.362516 Al\n0.199501 0.388456 0.388456 Al\n0.811047 0.000000 0.611546 Al\n0.004899 0.819759 0.637486 Al\n0.652698 0.000000 0.806995 Al\n0.004899 0.637486 0.819759 Al\n0.185140 0.180242 0.817726 Al\n0.269497 0.999999 0.000000 Re\n",
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"elements": [
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"density": 2.6148438919719044,
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"formula_full": "Mg16 Al12 Re1",
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"updated_at": "2021-11-28T01:37:26.342000Z",
"spacegroup": 160
},
{
"id": "mp-850062",
"created_at": "2022-09-04T14:46:14.211743Z",
"structure_string": "Li5 Ni5 O10\n1.0\n4.992097 0.000000 0.000000\n-1.579155 5.595114 0.000000\n-0.864614 -1.762793 6.202433\nLi Ni O\n5 5 10\ndirect\n0.000000 0.000000 0.000000 Li\n0.201540 0.399321 0.397050 Li\n0.395188 0.795317 0.797153 Li\n0.604812 0.204683 0.202847 Li\n0.798460 0.600679 0.602950 Li\n0.401228 0.302273 0.799527 Ni\n0.598772 0.697727 0.200473 Ni\n0.801425 0.101128 0.599901 Ni\n0.000000 0.500000 0.000000 Ni\n0.198575 0.898872 0.400099 Ni\n0.905220 0.550768 0.276938 O\n0.909764 0.038801 0.319159 O\n0.094780 0.449232 0.723062 O\n0.090236 0.961199 0.680841 O\n0.284692 0.362622 0.089929 O\n0.278018 0.824363 0.104752 O\n0.512579 0.233547 0.504240 O\n0.487421 0.766453 0.495760 O\n0.721982 0.175637 0.895248 O\n0.715308 0.637378 0.910071 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.679102823743937,
"density_atomic": 0.11544522086682503,
"volume": 173.24233822612322,
"volume_molar": 5.216448731946213,
"formula_full": "Li5 Ni5 O10",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy": -117.70242954,
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"updated_at": "2021-11-28T01:37:30.667000Z",
"spacegroup": 2
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{
"id": "mp-851092",
"created_at": "2022-09-04T14:46:13.426459Z",
"structure_string": "Ti3 V1 Fe2 P6 O24\n1.0\n7.401492 -4.343331 0.000000\n7.401492 4.343331 0.000000\n4.852746 0.000000 7.077956\nTi V Fe P O\n3 1 2 6 24\ndirect\n0.644581 0.644581 0.644581 Ti\n0.856803 0.856803 0.856803 Ti\n0.354483 0.354483 0.354483 Ti\n0.140763 0.140763 0.140763 V\n0.001210 0.001210 0.001210 Fe\n0.500838 0.500838 0.500838 Fe\n0.543362 0.955428 0.248978 P\n0.248978 0.543362 0.955428 P\n0.955428 0.248978 0.543362 P\n0.043624 0.747858 0.457976 P\n0.747858 0.457976 0.043624 P\n0.457976 0.043624 0.747858 P\n0.315144 0.496962 0.118446 O\n0.118446 0.315144 0.496962 O\n0.496962 0.118446 0.315144 O\n0.740642 0.943136 0.089950 O\n0.391053 0.989723 0.186813 O\n0.564254 0.761026 0.413256 O\n0.089950 0.740642 0.943136 O\n0.413256 0.564254 0.761026 O\n0.997771 0.814497 0.618448 O\n0.761026 0.413256 0.564254 O\n0.052170 0.902797 0.264299 O\n0.814497 0.618448 0.997771 O\n0.186813 0.391053 0.989723 O\n0.943136 0.089950 0.740642 O\n0.238208 0.586040 0.447489 O\n0.989723 0.186813 0.391053 O\n0.586040 0.447489 0.238208 O\n0.902797 0.264299 0.052170 O\n0.447489 0.238208 0.586040 O\n0.618448 0.997771 0.814497 O\n0.264299 0.052170 0.902797 O\n0.510562 0.883811 0.677587 O\n0.883811 0.677587 0.510562 O\n0.677587 0.510562 0.883811 O\n",
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"elements": [
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"density": 3.1967098998888805,
"density_atomic": 0.07910837158731483,
"volume": 455.0719383758958,
"volume_molar": 7.612520191182473,
"formula_full": "Ti3 V1 Fe2 P6 O24",
"formula_reduced": "Ti3VFe2(PO4)6",
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"spacegroup": 146
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{
"id": "mp-1176570",
"created_at": "2022-09-04T14:46:06.410687Z",
"structure_string": "Mn3 Ni1 Sn2 P6 O24\n1.0\n7.365705 -4.382548 0.000000\n7.365705 4.382548 0.000000\n4.758116 0.000000 7.128862\nMn Ni Sn P O\n3 1 2 6 24\ndirect\n0.149492 0.149492 0.149492 Mn\n0.349209 0.349209 0.349209 Mn\n0.650637 0.650637 0.650637 Mn\n0.852332 0.852332 0.852332 Ni\n0.998880 0.998880 0.998880 Sn\n0.499375 0.499375 0.499375 Sn\n0.453125 0.751970 0.048339 P\n0.551504 0.249313 0.948734 P\n0.948734 0.551504 0.249313 P\n0.249313 0.948734 0.551504 P\n0.751970 0.048339 0.453125 P\n0.048339 0.453125 0.751970 P\n0.323595 0.095570 0.514189 O\n0.514189 0.323595 0.095570 O\n0.904414 0.067160 0.247576 O\n0.095570 0.514189 0.323595 O\n0.823754 0.008266 0.601160 O\n0.597938 0.251925 0.433280 O\n0.067160 0.247576 0.904414 O\n0.251925 0.433280 0.597938 O\n0.399834 0.180575 0.985643 O\n0.433280 0.597938 0.251925 O\n0.753066 0.095712 0.930471 O\n0.985643 0.399834 0.180575 O\n0.008266 0.601160 0.823754 O\n0.247576 0.904414 0.067160 O\n0.569101 0.403164 0.745597 O\n0.601160 0.823754 0.008266 O\n0.745597 0.569101 0.403164 O\n0.930471 0.753066 0.095712 O\n0.403164 0.745597 0.569101 O\n0.180575 0.985643 0.399834 O\n0.901162 0.484506 0.679430 O\n0.095712 0.930471 0.753066 O\n0.484506 0.679430 0.901162 O\n0.679430 0.901162 0.484506 O\n",
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"formula_full": "Mn3 Ni1 Sn2 P6 O24",
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{
"id": "mp-972310",
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"structure_string": "Tb6 Si2\n1.0\n3.361733 -5.822692 0.000000\n3.361733 5.822692 0.000000\n0.000000 0.000000 5.101080\nTb Si\n6 2\ndirect\n0.177555 0.355110 0.250000 Tb\n0.644890 0.822445 0.250000 Tb\n0.177555 0.822445 0.250000 Tb\n0.822445 0.644890 0.750000 Tb\n0.355110 0.177555 0.750000 Tb\n0.822445 0.177555 0.750000 Tb\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
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"formula_full": "Tb6 Si2",
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{
"id": "mp-1245939",
"created_at": "2022-09-04T14:46:06.418105Z",
"structure_string": "Si14 Ru2 N20\n1.0\n6.715175 0.000000 0.011562\n0.000000 6.929727 0.000000\n-2.572854 0.000000 9.413794\nSi Ru N\n14 2 20\ndirect\n0.536204 0.982251 0.818432 Si\n0.536204 0.017749 0.318432 Si\n0.348936 0.019760 0.018103 Si\n0.348936 0.980240 0.518103 Si\n0.114765 0.398483 0.076046 Si\n0.114765 0.601517 0.576046 Si\n0.656889 0.360073 0.986490 Si\n0.656889 0.639927 0.486490 Si\n0.849156 0.620373 0.811784 Si\n0.849156 0.379627 0.311784 Si\n0.295129 0.618344 0.880589 Si\n0.295129 0.381656 0.380589 Si\n0.487361 0.369727 0.684227 Si\n0.487361 0.630273 0.184227 Si\n0.996975 0.897812 0.707447 Ru\n0.996975 0.102188 0.207447 Ru\n0.740880 0.842496 0.812819 N\n0.740880 0.157504 0.312819 N\n0.551244 0.133499 0.965393 N\n0.551244 0.866501 0.465393 N\n0.305314 0.870575 0.859378 N\n0.305314 0.129425 0.359378 N\n0.158755 0.160532 0.047165 N\n0.158755 0.839468 0.547165 N\n0.290816 0.503877 0.723496 N\n0.290816 0.496123 0.223496 N\n0.446341 0.123574 0.666711 N\n0.446341 0.876426 0.166711 N\n0.881541 0.374957 0.129908 N\n0.881541 0.625043 0.629908 N\n0.078876 0.565083 0.937999 N\n0.078876 0.434917 0.437999 N\n0.702786 0.415373 0.823295 N\n0.702786 0.584627 0.323295 N\n0.500335 0.541686 0.020018 N\n0.500335 0.458314 0.520018 N\n",
"nsites": 36,
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"formula_full": "Si14 Ru2 N20",
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{
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