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{
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"results": [
{
"id": "mp-1034659",
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"structure_string": "Na1 Mg14 Si1 O16\n1.0\n8.543101 0.000000 -0.000000\n-0.000000 8.543101 -0.000000\n-0.000000 0.000000 4.301251\nNa Mg Si O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.253219 0.500000 Mg\n0.000000 0.746781 0.500000 Mg\n0.500000 0.254808 0.500000 Mg\n0.500000 0.745192 0.500000 Mg\n0.253219 -0.000000 0.500000 Mg\n0.254808 0.500000 0.500000 Mg\n0.746781 -0.000000 0.500000 Mg\n0.745192 0.500000 0.500000 Mg\n0.255461 0.255461 0.000000 Mg\n0.255461 0.744539 0.000000 Mg\n0.744539 0.255461 -0.000000 Mg\n0.744539 0.744539 0.000000 Mg\n0.000000 -0.000000 0.000000 Si\n0.233754 -0.000000 0.000000 O\n0.233372 0.500000 0.000000 O\n0.766246 -0.000000 -0.000000 O\n0.766628 0.500000 -0.000000 O\n0.248430 0.248430 0.500000 O\n0.248430 0.751570 0.500000 O\n0.751570 0.248430 0.500000 O\n0.751570 0.751570 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.233754 -0.000000 O\n0.000000 0.766246 0.000000 O\n0.500000 0.233372 -0.000000 O\n0.500000 0.766628 0.000000 O\n",
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"formula_full": "Na1 Mg14 Si1 O16",
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"spacegroup": 123
},
{
"id": "mp-573727",
"created_at": "2022-09-04T14:45:07.275329Z",
"structure_string": "Bi32 Sb4 Au4 Br36\n1.0\n15.586624 0.000000 0.000000\n0.000000 10.937210 0.000000\n0.000000 0.516887 15.231409\nBi Sb Au Br\n32 4 4 36\ndirect\n0.140989 0.047966 0.800274 Bi\n0.357805 0.938865 0.694819 Bi\n0.644894 0.307254 0.022146 Bi\n0.863834 0.549986 0.643064 Bi\n0.640989 0.952034 0.699726 Bi\n0.363834 0.450014 0.856936 Bi\n0.859011 0.952034 0.199726 Bi\n0.683331 0.578666 0.935195 Bi\n0.636166 0.549986 0.143064 Bi\n0.857805 0.061135 0.805181 Bi\n0.051747 0.230683 0.473212 Bi\n0.948253 0.769317 0.526788 Bi\n0.642195 0.061135 0.305181 Bi\n0.551747 0.769317 0.026788 Bi\n0.359011 0.047966 0.300274 Bi\n0.144894 0.692746 0.477854 Bi\n0.448253 0.230683 0.973212 Bi\n0.816669 0.578666 0.435195 Bi\n0.931405 0.379857 0.330148 Bi\n0.068595 0.620143 0.669852 Bi\n0.008981 0.337960 0.944832 Bi\n0.136166 0.450014 0.356936 Bi\n0.991019 0.662040 0.055168 Bi\n0.568595 0.379857 0.830148 Bi\n0.355106 0.692746 0.977854 Bi\n0.431405 0.620143 0.169852 Bi\n0.183331 0.421334 0.564805 Bi\n0.855106 0.307254 0.522146 Bi\n0.316669 0.421334 0.064805 Bi\n0.491019 0.337960 0.444832 Bi\n0.142195 0.938865 0.194819 Bi\n0.508981 0.662040 0.555168 Bi\n0.496645 0.228513 0.271111 Sb\n0.003355 0.228513 0.771111 Sb\n0.996645 0.771487 0.228889 Sb\n0.503355 0.771487 0.728889 Sb\n0.006407 0.376938 0.623987 Au\n0.993593 0.623062 0.376013 Au\n0.506407 0.623062 0.876013 Au\n0.493593 0.376938 0.123987 Au\n0.645197 0.174141 0.478835 Br\n0.370813 0.508853 0.372653 Br\n0.387402 0.484855 0.629484 Br\n0.870813 0.491147 0.127347 Br\n0.612598 0.515145 0.370516 Br\n0.502788 0.871146 0.322481 Br\n0.636582 0.020627 0.119193 Br\n0.130123 0.998302 0.619331 Br\n0.363418 0.979373 0.880807 Br\n0.843686 0.825214 0.023969 Br\n0.497212 0.128854 0.677519 Br\n0.854803 0.174141 0.978835 Br\n0.249094 0.741497 0.257182 Br\n0.369877 0.998302 0.119331 Br\n0.629187 0.491147 0.627347 Br\n0.343686 0.174786 0.476031 Br\n0.156314 0.174786 0.976031 Br\n0.744350 0.762462 0.264029 Br\n0.112598 0.484855 0.129484 Br\n0.997212 0.871146 0.822481 Br\n0.255650 0.237538 0.735971 Br\n0.244350 0.237538 0.235971 Br\n0.136582 0.979373 0.380807 Br\n0.755650 0.762462 0.764029 Br\n0.656314 0.825214 0.523969 Br\n0.869877 0.001698 0.380669 Br\n0.863418 0.020627 0.619193 Br\n0.750906 0.258503 0.742818 Br\n0.630123 0.001698 0.880669 Br\n0.002788 0.128854 0.177519 Br\n0.749094 0.258503 0.242818 Br\n0.129187 0.508853 0.872653 Br\n0.354803 0.825859 0.521165 Br\n0.145197 0.825859 0.021165 Br\n0.887402 0.515145 0.870516 Br\n0.250906 0.741497 0.757182 Br\n",
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"elements": [
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],
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"density": 6.931584705863929,
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"volume": 2596.5619576772287,
"volume_molar": 20.574817896307152,
"formula_full": "Bi32 Sb4 Au4 Br36",
"formula_reduced": "Bi8SbAuBr9",
"formula_anonymous": "ABC8D9",
"energy": -267.80160863000003,
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"spacegroup": 14
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{
"id": "mp-1177594",
"created_at": "2022-09-04T14:45:10.455783Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.090374 0.000000 0.000000\n0.000000 10.464244 0.000000\n0.000000 0.013108 14.301449\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749354 0.001486 0.667058 Li\n0.250310 0.001112 0.999681 Li\n0.749690 0.001112 0.999681 Li\n0.250372 0.001448 0.333333 Li\n0.749628 0.001448 0.333333 Li\n0.250646 0.001486 0.667058 Li\n0.250556 0.498764 0.500579 Li\n0.749444 0.498764 0.500579 Li\n0.250532 0.498544 0.166989 Li\n0.749468 0.498544 0.166989 Li\n0.250960 0.498880 0.832974 Li\n0.749040 0.498880 0.832974 Li\n0.500000 0.781289 0.160036 Mn\n0.000000 0.718590 0.660210 Mn\n0.000000 0.719595 0.993066 Mn\n0.000000 0.719193 0.326987 Mn\n0.500000 0.781331 0.492837 Fe\n0.500000 0.781485 0.825420 Fe\n0.500000 0.279876 0.007876 Fe\n0.500000 0.279794 0.341716 Fe\n0.500000 0.276987 0.674031 Co\n0.000000 0.222024 0.840009 Co\n0.000000 0.218884 0.506482 Co\n0.000000 0.218519 0.172787 Co\n0.000000 0.908939 0.806459 P\n0.000000 0.909547 0.139014 P\n0.000000 0.908701 0.473364 P\n0.500000 0.591824 0.305973 P\n0.500000 0.592500 0.638378 P\n0.500000 0.592419 0.970896 P\n0.000000 0.403455 0.361107 P\n0.000000 0.403567 0.027734 P\n0.000000 0.403024 0.694209 P\n0.500000 0.095331 0.860427 P\n0.500000 0.096614 0.194288 P\n0.500000 0.096092 0.527615 P\n0.500000 0.959676 0.237063 O\n0.500000 0.958697 0.569429 O\n0.500000 0.957622 0.902001 O\n0.000000 0.906253 0.580594 O\n0.000000 0.906078 0.913906 O\n0.000000 0.905819 0.246351 O\n0.201690 0.838828 0.094357 O\n0.798310 0.838828 0.094357 O\n0.202883 0.837339 0.429488 O\n0.797117 0.837339 0.429488 O\n0.202774 0.837052 0.762802 O\n0.797226 0.837052 0.762802 O\n0.701456 0.663115 0.592875 O\n0.298544 0.663115 0.592875 O\n0.702238 0.662166 0.260894 O\n0.297762 0.662166 0.260894 O\n0.701854 0.663233 0.926186 O\n0.298146 0.663233 0.926186 O\n0.500000 0.595702 0.413259 O\n0.500000 0.595165 0.078531 O\n0.500000 0.596946 0.745951 O\n0.000000 0.540402 0.403008 O\n0.000000 0.540651 0.069517 O\n0.000000 0.540246 0.736291 O\n0.500000 0.454549 0.264710 O\n0.500000 0.454800 0.930499 O\n0.500000 0.453936 0.599036 O\n0.000000 0.401636 0.253338 O\n0.000000 0.401317 0.920055 O\n0.000000 0.401470 0.586590 O\n0.202262 0.332620 0.072303 O\n0.202143 0.332438 0.405716 O\n0.203530 0.332274 0.738362 O\n0.796470 0.332274 0.738362 O\n0.797738 0.332620 0.072303 O\n0.797857 0.332438 0.405716 O\n0.704200 0.165397 0.904259 O\n0.295800 0.165397 0.904259 O\n0.704296 0.167048 0.238082 O\n0.703280 0.167651 0.571823 O\n0.295704 0.167048 0.238082 O\n0.296720 0.167651 0.571823 O\n0.500000 0.098308 0.752618 O\n0.500000 0.096657 0.420058 O\n0.500000 0.096363 0.086661 O\n0.000000 0.045866 0.764640 O\n0.000000 0.047422 0.098062 O\n0.000000 0.046053 0.431377 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.464855412752523,
"density_atomic": 0.09216105206779897,
"volume": 911.4479285480028,
"volume_molar": 6.534366334674399,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"energy": -633.8447425300001,
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"spacegroup": 6
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{
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"created_at": "2022-09-04T14:45:08.925183Z",
"structure_string": "Tl8 Ag8 C16 N16\n1.0\n14.859908 0.000000 0.000000\n0.000000 7.871999 0.000000\n0.000000 0.318437 8.676653\nTl Ag C N\n8 8 16 16\ndirect\n0.952257 0.226917 0.531041 Tl\n0.261807 0.302607 0.973151 Tl\n0.047743 0.773083 0.468959 Tl\n0.738193 0.697393 0.026849 Tl\n0.547743 0.226917 0.031041 Tl\n0.452257 0.773083 0.968959 Tl\n0.238193 0.302607 0.473151 Tl\n0.761807 0.697393 0.526849 Tl\n0.000000 0.500000 0.000000 Ag\n0.179335 0.797399 0.953740 Ag\n0.820665 0.202601 0.046260 Ag\n0.679335 0.202601 0.546260 Ag\n0.320665 0.797399 0.453740 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.936196 0.525187 0.211994 C\n0.683078 0.350282 0.342800 C\n0.163873 0.965114 0.765381 C\n0.563804 0.525187 0.711994 C\n0.068186 0.111589 0.179810 C\n0.816922 0.350282 0.842800 C\n0.663873 0.034886 0.734619 C\n0.436196 0.474813 0.288006 C\n0.316922 0.649718 0.657200 C\n0.568186 0.888411 0.320190 C\n0.336127 0.965114 0.265381 C\n0.931814 0.888411 0.820190 C\n0.431814 0.111589 0.679810 C\n0.183078 0.649718 0.157200 C\n0.063804 0.474813 0.788006 C\n0.836127 0.034886 0.234619 C\n0.588358 0.528688 0.841120 N\n0.179083 0.586168 0.282078 N\n0.399170 0.166773 0.790646 N\n0.088358 0.471312 0.658880 N\n0.820917 0.413832 0.717922 N\n0.679083 0.413832 0.217922 N\n0.899170 0.833227 0.709354 N\n0.100830 0.166773 0.290646 N\n0.411642 0.471312 0.158880 N\n0.353745 0.053622 0.157108 N\n0.320917 0.586168 0.782078 N\n0.600830 0.833227 0.209354 N\n0.146255 0.053622 0.657108 N\n0.853745 0.946378 0.342892 N\n0.911642 0.528688 0.341120 N\n0.646255 0.946378 0.842892 N\n",
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"formula_full": "Tl8 Ag8 C16 N16",
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},
{
"id": "mp-1519609",
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"structure_string": "Na1 Sr1 Ce1 Sb1 O6\n1.0\n-0.000000 -4.209981 -4.209981\n4.209981 0.000000 -4.209981\n4.209981 -4.209981 -0.000000\nNa Sr Ce Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sb\n0.737485 0.262515 0.262515 O\n0.262515 0.737485 0.737485 O\n0.737485 0.262515 0.737485 O\n0.262515 0.737485 0.262515 O\n0.737485 0.737485 0.262515 O\n0.262515 0.262515 0.737485 O\n",
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],
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"density": 5.212808374417071,
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"volume": 149.23490146171883,
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"formula_full": "Na1 Sr1 Ce1 Sb1 O6",
"formula_reduced": "NaSrCeSbO6",
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"spacegroup": 216
},
{
"id": "mp-1212175",
"created_at": "2022-09-04T14:45:03.036093Z",
"structure_string": "Mn16 Si12 Cl2 O48\n1.0\n0.000000 0.000000 -7.677880\n-6.457593 -11.184879 0.000000\n-6.457593 11.184879 0.000000\nMn Si Cl O\n16 12 2 48\ndirect\n0.055979 0.752209 0.504417 Mn\n0.944021 0.247791 0.495583 Mn\n0.055979 0.752209 0.247791 Mn\n0.944021 0.247791 0.752209 Mn\n0.055979 0.495583 0.247791 Mn\n0.944021 0.504417 0.752209 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.761036 0.761036 Mn\n0.000000 0.238964 0.238964 Mn\n0.000000 0.000000 0.238964 Mn\n0.000000 0.000000 0.761036 Mn\n0.000000 0.238964 0.000000 Mn\n0.000000 0.761036 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.642130 0.909376 0.332314 Si\n0.357870 0.090624 0.667686 Si\n0.642130 0.422938 0.090624 Si\n0.357870 0.577062 0.667686 Si\n0.357870 0.577062 0.909376 Si\n0.642130 0.422938 0.332314 Si\n0.642130 0.667686 0.577062 Si\n0.357870 0.332314 0.909376 Si\n0.357870 0.332314 0.422938 Si\n0.642130 0.667686 0.090624 Si\n0.357870 0.090624 0.422938 Si\n0.642130 0.909376 0.577062 Si\n0.833722 0.666667 0.333333 Cl\n0.166278 0.333333 0.666667 Cl\n0.605104 0.551890 0.103779 O\n0.394896 0.448110 0.896221 O\n0.605104 0.551890 0.448110 O\n0.394896 0.448110 0.551890 O\n0.605104 0.896221 0.448110 O\n0.394896 0.103779 0.551890 O\n0.881296 0.921208 0.842417 O\n0.118704 0.078792 0.157583 O\n0.881296 0.921208 0.078792 O\n0.118704 0.078792 0.921208 O\n0.881296 0.157583 0.078792 O\n0.118704 0.842417 0.921208 O\n0.500000 0.672007 0.672007 O\n0.500000 0.327993 0.327993 O\n0.500000 0.000000 0.327993 O\n0.500000 0.000000 0.672007 O\n0.500000 0.327993 0.000000 O\n0.500000 0.672007 0.000000 O\n0.892618 0.159573 0.319147 O\n0.107382 0.840427 0.680853 O\n0.892618 0.159573 0.840427 O\n0.107382 0.840427 0.159573 O\n0.892618 0.680853 0.840427 O\n0.107382 0.319147 0.159573 O\n0.599667 0.784059 0.568117 O\n0.400333 0.215941 0.431883 O\n0.599667 0.784059 0.215941 O\n0.400333 0.215941 0.784059 O\n0.599667 0.431883 0.215941 O\n0.400333 0.568117 0.784059 O\n0.885569 0.423912 0.847824 O\n0.114431 0.576088 0.152176 O\n0.885569 0.423912 0.576088 O\n0.114431 0.576088 0.423912 O\n0.885569 0.152176 0.576088 O\n0.114431 0.847824 0.423912 O\n0.850001 0.944054 0.334903 O\n0.150000 0.055946 0.665097 O\n0.850001 0.390850 0.055946 O\n0.150000 0.609150 0.665097 O\n0.150000 0.609150 0.944054 O\n0.850001 0.390850 0.334903 O\n0.850001 0.665097 0.609150 O\n0.150000 0.334903 0.944054 O\n0.150000 0.334903 0.390850 O\n0.850001 0.665097 0.055946 O\n0.150000 0.055946 0.390850 O\n0.850001 0.944054 0.609150 O\n",
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],
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