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{
"id": "mp-851091",
"created_at": "2022-09-04T14:44:30.369615Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n-7.925212 0.000000 0.000000\n-1.205947 -8.198276 0.000000\n3.687774 2.887245 7.760122\nLi Mn B O\n6 8 8 24\ndirect\n0.051824 0.625210 0.811192 Li\n0.288510 0.371903 0.300686 Li\n0.442724 0.872133 0.191834 Li\n0.538610 0.123604 0.796486 Li\n0.690522 0.619789 0.689609 Li\n0.803504 0.876199 0.307288 Li\n0.155486 0.086137 0.330266 Mn\n0.084492 0.664757 0.177957 Mn\n0.330759 0.417532 0.680701 Mn\n0.590552 0.163803 0.176259 Mn\n0.398916 0.840252 0.813697 Mn\n0.668677 0.572088 0.313145 Mn\n0.921819 0.322659 0.833128 Mn\n0.841665 0.913009 0.672929 Mn\n0.085307 0.655217 0.500523 B\n0.337828 0.409651 0.005758 B\n0.169724 0.086713 0.000596 B\n0.583404 0.158866 0.507677 B\n0.418167 0.833359 0.487359 B\n0.829832 0.905275 0.001121 B\n0.664001 0.598388 0.989972 B\n0.919590 0.354130 0.506603 B\n0.120821 0.176515 0.136904 O\n0.094704 0.277692 0.530312 O\n0.062854 0.093623 0.836587 O\n0.160269 0.580063 0.380158 O\n0.177191 0.645265 0.667210 O\n0.433621 0.397573 0.169949 O\n0.169993 0.499556 0.976095 O\n0.422862 0.257460 0.482978 O\n0.335245 0.990896 0.023463 O\n0.309521 0.840886 0.321238 O\n0.408680 0.333683 0.881139 O\n0.635778 0.060482 0.372104 O\n0.367543 0.928300 0.621555 O\n0.610949 0.687955 0.126606 O\n0.687613 0.150095 0.672744 O\n0.665318 0.998741 0.970845 O\n0.584503 0.740302 0.512678 O\n0.836647 0.522790 0.013097 O\n0.547844 0.594542 0.821277 O\n0.806036 0.347552 0.341366 O\n0.865815 0.437956 0.643688 O\n0.929582 0.898458 0.167708 O\n0.916549 0.743192 0.466802 O\n0.886560 0.810374 0.868490 O\n",
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"elements": [
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"B",
"O"
],
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"density_atomic": 0.09123381996539125,
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"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.1450065,
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"spacegroup": 1
},
{
"id": "mp-1215425",
"created_at": "2022-09-04T14:39:34.726300Z",
"structure_string": "Zr9 Ti3 P4\n1.0\n3.549636 0.000000 0.000000\n0.000000 3.992554 0.000000\n0.000000 0.000000 22.873321\nZr Ti P\n9 3 4\ndirect\n0.000000 0.000000 0.011627 Zr\n0.500000 0.000000 0.823308 Zr\n0.000000 0.000000 0.641116 Zr\n0.500000 0.000000 0.462223 Zr\n0.000000 0.000000 0.337047 Zr\n0.500000 0.000000 0.192788 Zr\n0.500000 0.500000 0.339866 Zr\n0.000000 0.500000 0.225430 Zr\n0.500000 0.500000 0.096367 Zr\n0.000000 0.500000 0.905559 Ti\n0.500000 0.500000 0.720521 Ti\n0.000000 0.500000 0.537453 Ti\n0.500000 0.500000 0.981232 P\n0.000000 0.500000 0.796504 P\n0.500000 0.500000 0.612487 P\n0.000000 0.500000 0.427572 P\n",
"nsites": 16,
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"elements": [
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"Ti",
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],
"chemical_system": "P-Ti-Zr",
"density": 5.575945161483718,
"density_atomic": 0.04935783919826689,
"volume": 324.16329928320306,
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"formula_full": "Zr9 Ti3 P4",
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"energy": -128.74612715,
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"updated_at": "2021-11-28T01:34:28.459000Z",
"spacegroup": 25
},
{
"id": "mp-1041628",
"created_at": "2022-09-04T14:46:08.487063Z",
"structure_string": "Ti8 Zn4 O16\n1.0\n2.922961 0.000000 0.000000\n0.000000 9.609485 0.000000\n0.000000 0.000000 10.138788\nTi Zn O\n8 4 16\ndirect\n0.240355 0.123765 0.430165 Ti\n0.240355 0.376235 0.930165 Ti\n0.759645 0.876235 0.930165 Ti\n0.240355 0.376235 0.569835 Ti\n0.759645 0.876235 0.569835 Ti\n0.240355 0.123765 0.069835 Ti\n0.759645 0.623765 0.069835 Ti\n0.759645 0.623765 0.430165 Ti\n0.720967 0.369902 0.250000 Zn\n0.720967 0.130098 0.750000 Zn\n0.279033 0.869902 0.250000 Zn\n0.279033 0.630098 0.750000 Zn\n0.743663 0.976334 0.113853 O\n0.256337 0.023666 0.886147 O\n0.741052 0.250000 0.000000 O\n0.256337 0.476334 0.113853 O\n0.256337 0.476334 0.386147 O\n0.222921 0.284710 0.750000 O\n0.743663 0.523666 0.886147 O\n0.777079 0.784710 0.750000 O\n0.741052 0.250000 0.500000 O\n0.258948 0.750000 0.000000 O\n0.743663 0.976334 0.386147 O\n0.777079 0.715290 0.250000 O\n0.222921 0.215290 0.250000 O\n0.258948 0.750000 0.500000 O\n0.743663 0.523666 0.613853 O\n0.256337 0.023666 0.613853 O\n",
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"elements": [
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"Zn",
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"chemical_system": "O-Ti-Zn",
"density": 5.2511416290049455,
"density_atomic": 0.09832158142975647,
"volume": 284.7797969971012,
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"formula_full": "Ti8 Zn4 O16",
"formula_reduced": "Ti2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -225.30796972,
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"spacegroup": 57
},
{
"id": "mp-1217264",
"created_at": "2022-09-04T14:46:52.979390Z",
"structure_string": "Th1 Zr2\n1.0\n1.679534 -2.909038 0.000000\n1.679534 2.909038 0.000000\n0.000000 0.000000 7.975512\nTh Zr\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.661406 Zr\n0.666667 0.333333 0.338594 Zr\n",
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],
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"volume": 77.93396332936317,
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"formula_full": "Th1 Zr2",
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"energy": -24.14015155,
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},
{
"id": "mp-1202425",
"created_at": "2022-09-04T14:46:18.253662Z",
"structure_string": "Ho12 P36 O108\n1.0\n20.230365 0.000000 0.000000\n0.000000 10.192996 0.000000\n0.000000 1.542907 11.310032\nHo P O\n12 36 108\ndirect\n0.177489 0.527954 0.502751 Ho\n0.677489 0.972046 0.497249 Ho\n0.822511 0.472046 0.497249 Ho\n0.322511 0.027954 0.502751 Ho\n0.653706 0.981602 0.999623 Ho\n0.153706 0.518398 0.000377 Ho\n0.346294 0.018398 0.000377 Ho\n0.846294 0.481602 0.999623 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.551884 0.966359 0.272506 P\n0.051884 0.533641 0.727494 P\n0.448116 0.033641 0.727494 P\n0.948116 0.466359 0.272506 P\n0.540549 0.818078 0.819414 P\n0.040549 0.681922 0.180586 P\n0.459451 0.181922 0.180586 P\n0.959451 0.318078 0.819414 P\n0.374859 0.322657 0.346288 P\n0.874859 0.177343 0.653712 P\n0.625141 0.677343 0.653712 P\n0.125141 0.822657 0.346288 P\n0.273122 0.508874 0.238059 P\n0.773122 0.991126 0.761941 P\n0.726878 0.491126 0.761941 P\n0.226878 0.008874 0.238059 P\n0.117344 0.192025 0.145617 P\n0.617344 0.307975 0.854383 P\n0.882656 0.807975 0.854383 P\n0.382656 0.692025 0.145617 P\n0.066604 0.308631 0.360789 P\n0.566604 0.191369 0.639211 P\n0.933396 0.691369 0.639211 P\n0.433396 0.808631 0.360789 P\n0.208269 0.198241 0.677430 P\n0.708269 0.301759 0.322570 P\n0.791731 0.801759 0.322570 P\n0.291731 0.698241 0.677430 P\n0.777944 0.175638 0.132279 P\n0.277944 0.324362 0.867721 P\n0.222056 0.824362 0.867721 P\n0.722056 0.675638 0.132279 P\n0.888605 0.023278 0.246007 P\n0.388605 0.476722 0.753993 P\n0.111395 0.976722 0.753993 P\n0.611395 0.523278 0.246007 P\n0.587721 0.946011 0.388021 O\n0.087721 0.553989 0.611979 O\n0.412279 0.053989 0.611979 O\n0.912279 0.446011 0.388021 O\n0.590599 0.960360 0.161296 O\n0.090599 0.539640 0.838704 O\n0.409401 0.039640 0.838704 O\n0.909401 0.460360 0.161296 O\n0.513054 0.691137 0.880974 O\n0.013054 0.808863 0.119026 O\n0.486946 0.308863 0.119026 O\n0.986946 0.191137 0.880974 O\n0.571408 0.913562 0.892347 O\n0.071408 0.586438 0.107653 O\n0.428592 0.086438 0.107653 O\n0.928592 0.413562 0.892347 O\n0.426024 0.417472 0.379755 O\n0.926024 0.082528 0.620245 O\n0.573976 0.582528 0.620245 O\n0.073976 0.917472 0.379755 O\n0.333282 0.247383 0.441151 O\n0.833282 0.252617 0.558849 O\n0.666718 0.752617 0.558849 O\n0.166718 0.747383 0.441151 O\n0.258765 0.536733 0.361671 O\n0.758765 0.963267 0.638329 O\n0.741235 0.463267 0.638329 O\n0.241235 0.036733 0.361671 O\n0.215671 0.476427 0.164508 O\n0.715671 0.023573 0.835492 O\n0.784329 0.523573 0.835492 O\n0.284329 0.976427 0.164508 O\n0.067647 0.088257 0.125502 O\n0.567647 0.411743 0.874498 O\n0.932353 0.911743 0.874498 O\n0.432353 0.588257 0.125502 O\n0.120045 0.311963 0.054237 O\n0.620045 0.188037 0.945763 O\n0.879955 0.688037 0.945763 O\n0.379955 0.811963 0.054237 O\n0.105303 0.423918 0.393104 O\n0.605303 0.076082 0.606896 O\n0.894697 0.576082 0.606896 O\n0.394697 0.923918 0.393104 O\n0.041443 0.206024 0.457167 O\n0.541443 0.293976 0.542833 O\n0.958557 0.793976 0.542833 O\n0.458557 0.706024 0.457167 O\n0.484825 0.892380 0.734142 O\n0.984825 0.607620 0.265858 O\n0.515175 0.107620 0.265858 O\n0.015175 0.392380 0.734142 O\n0.593623 0.789845 0.721892 O\n0.093623 0.710155 0.278108 O\n0.406377 0.210155 0.278108 O\n0.906377 0.289845 0.721892 O\n0.327743 0.393438 0.241974 O\n0.827743 0.106562 0.758026 O\n0.672257 0.606562 0.758026 O\n0.172257 0.893438 0.241974 O\n0.190485 0.130364 0.158416 O\n0.690485 0.369636 0.841584 O\n0.809515 0.869636 0.841584 O\n0.309515 0.630364 0.158416 O\n0.110829 0.232773 0.275485 O\n0.610829 0.267227 0.724515 O\n0.889171 0.767227 0.724515 O\n0.389171 0.732773 0.275485 O\n0.493046 0.860523 0.272217 O\n0.993046 0.639477 0.727783 O\n0.506954 0.139477 0.727783 O\n0.006954 0.360523 0.272217 O\n0.192687 0.323394 0.597789 O\n0.692687 0.176606 0.402211 O\n0.807313 0.676606 0.402211 O\n0.307313 0.823394 0.597789 O\n0.257323 0.103431 0.637069 O\n0.757323 0.396569 0.362931 O\n0.742677 0.896569 0.362931 O\n0.242677 0.603431 0.637069 O\n0.740715 0.061805 0.093294 O\n0.240715 0.438195 0.906706 O\n0.259285 0.938195 0.906706 O\n0.759285 0.561805 0.093294 O\n0.815175 0.267777 0.041807 O\n0.315175 0.232223 0.958193 O\n0.184825 0.732223 0.958193 O\n0.684825 0.767777 0.041807 O\n0.933076 0.054074 0.343662 O\n0.433076 0.445926 0.656338 O\n0.066924 0.945926 0.656338 O\n0.566924 0.554074 0.343662 O\n0.915488 0.028483 0.122981 O\n0.415488 0.471517 0.877019 O\n0.084512 0.971517 0.877019 O\n0.584512 0.528483 0.122981 O\n0.228026 0.233640 0.805498 O\n0.728026 0.266360 0.194502 O\n0.771974 0.766360 0.194502 O\n0.271974 0.733640 0.805498 O\n0.825781 0.121382 0.242379 O\n0.325781 0.378618 0.757621 O\n0.174219 0.878618 0.757621 O\n0.674219 0.621382 0.242379 O\n0.140399 0.122497 0.712149 O\n0.640399 0.377503 0.287851 O\n0.859601 0.877503 0.287851 O\n0.359601 0.622497 0.712149 O\n",
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},
{
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"created_at": "2022-09-04T14:45:26.571378Z",
"structure_string": "Ba4 Cr8 Ru16 O48\n1.0\n0.000000 0.000000 9.291967\n10.080420 0.000000 0.000000\n0.000000 10.080420 0.000000\nBa Cr Ru O\n4 8 16 48\ndirect\n0.115935 0.500000 0.500000 Ba\n0.372007 0.000000 0.000000 Ba\n0.542158 0.500000 0.500000 Ba\n0.957187 0.000000 0.000000 Ba\n0.164530 0.167451 0.347903 Cr\n0.164530 0.832550 0.652097 Cr\n0.164530 0.652097 0.167451 Cr\n0.164530 0.347903 0.832550 Cr\n0.003555 0.331682 0.150595 Cr\n0.003555 0.668318 0.849405 Cr\n0.003555 0.849405 0.331682 Cr\n0.003555 0.150595 0.668318 Cr\n0.329185 0.334607 0.150639 Ru\n0.329185 0.665393 0.849361 Ru\n0.329185 0.849361 0.334607 Ru\n0.329185 0.150639 0.665393 Ru\n0.496020 0.166066 0.351108 Ru\n0.496020 0.833934 0.648892 Ru\n0.496020 0.648892 0.166066 Ru\n0.496020 0.351108 0.833934 Ru\n0.837239 0.166776 0.352621 Ru\n0.837239 0.833224 0.647379 Ru\n0.837239 0.647379 0.166776 Ru\n0.837239 0.352621 0.833224 Ru\n0.670945 0.332850 0.146917 Ru\n0.670945 0.667150 0.853083 Ru\n0.670945 0.853083 0.332850 Ru\n0.670945 0.146917 0.667150 Ru\n0.166985 0.457394 0.164221 O\n0.166985 0.542606 0.835779 O\n0.166985 0.835779 0.457394 O\n0.166985 0.164221 0.542606 O\n0.499286 0.454473 0.157438 O\n0.499286 0.545527 0.842562 O\n0.499286 0.842562 0.454473 O\n0.499286 0.157438 0.545527 O\n0.004038 0.300943 0.348487 O\n0.004038 0.699057 0.651513 O\n0.004038 0.651513 0.300943 O\n0.004038 0.348487 0.699057 O\n0.664590 0.299880 0.348421 O\n0.664590 0.700120 0.651579 O\n0.664590 0.651579 0.299880 O\n0.664590 0.348421 0.700120 O\n0.333063 0.040955 0.336085 O\n0.333063 0.959045 0.663915 O\n0.333063 0.663915 0.040955 O\n0.333063 0.336085 0.959045 O\n0.329354 0.305671 0.350932 O\n0.329354 0.694329 0.649068 O\n0.329354 0.649068 0.305671 O\n0.329354 0.350932 0.694329 O\n0.833493 0.457054 0.161229 O\n0.833493 0.542946 0.838771 O\n0.833493 0.838771 0.457054 O\n0.833493 0.161229 0.542946 O\n0.838274 0.198168 0.153363 O\n0.838274 0.801832 0.846637 O\n0.838274 0.846637 0.198168 O\n0.838274 0.153363 0.801832 O\n0.998872 0.043724 0.335456 O\n0.998872 0.956276 0.664544 O\n0.998872 0.664544 0.043724 O\n0.998872 0.335456 0.956276 O\n0.165082 0.195070 0.148071 O\n0.165082 0.804930 0.851929 O\n0.165082 0.851929 0.195070 O\n0.165082 0.148071 0.804930 O\n0.668145 0.046509 0.343125 O\n0.668145 0.953491 0.656875 O\n0.668145 0.656875 0.046509 O\n0.668145 0.343125 0.953491 O\n0.499973 0.200825 0.151025 O\n0.499973 0.799175 0.848975 O\n0.499973 0.848975 0.200825 O\n0.499973 0.151025 0.799175 O\n",
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