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{
"id": "mp-764708",
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.099199 0.000000 0.000000\n0.000000 10.444572 0.000000\n0.000000 0.024626 14.309442\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750333 0.003409 0.667528 Li\n0.248547 0.001361 0.999310 Li\n0.751453 0.001361 0.999310 Li\n0.249668 0.000450 0.333116 Li\n0.750332 0.000450 0.333116 Li\n0.249667 0.003409 0.667528 Li\n0.249522 0.498378 0.500570 Li\n0.750478 0.498378 0.500570 Li\n0.249518 0.499032 0.166791 Li\n0.750482 0.499032 0.166791 Li\n0.250718 0.496909 0.833044 Li\n0.749282 0.496909 0.833044 Li\n0.500000 0.781807 0.492916 Mn\n0.500000 0.781683 0.825759 Mn\n0.000000 0.718480 0.659822 Mn\n0.500000 0.280838 0.007305 Mn\n0.500000 0.781971 0.158572 Fe\n0.000000 0.718173 0.992759 Fe\n0.000000 0.718102 0.325039 Fe\n0.500000 0.280926 0.341287 Fe\n0.500000 0.276480 0.670891 Co\n0.000000 0.222300 0.840346 Co\n0.000000 0.221737 0.504688 Co\n0.000000 0.218367 0.173207 Co\n0.000000 0.908700 0.806243 P\n0.000000 0.905907 0.139740 P\n0.000000 0.908472 0.471312 P\n0.500000 0.593450 0.305737 P\n0.500000 0.589297 0.639384 P\n0.500000 0.594675 0.973602 P\n0.000000 0.404659 0.360213 P\n0.000000 0.405570 0.027932 P\n0.000000 0.402206 0.694609 P\n0.500000 0.095663 0.859109 P\n0.500000 0.094699 0.194312 P\n0.500000 0.097337 0.528226 P\n0.500000 0.956961 0.236350 O\n0.500000 0.959371 0.569423 O\n0.500000 0.958626 0.902216 O\n0.000000 0.903780 0.578538 O\n0.000000 0.902923 0.913908 O\n0.000000 0.902488 0.247125 O\n0.202490 0.835323 0.094980 O\n0.797510 0.835323 0.094980 O\n0.201226 0.838112 0.426071 O\n0.798774 0.838112 0.426071 O\n0.201362 0.838595 0.760797 O\n0.798638 0.838595 0.760797 O\n0.701325 0.659809 0.594379 O\n0.298675 0.659809 0.594379 O\n0.702748 0.664810 0.261744 O\n0.297252 0.664810 0.261744 O\n0.702871 0.665414 0.929644 O\n0.297129 0.665414 0.929644 O\n0.500000 0.595572 0.413009 O\n0.500000 0.596312 0.081273 O\n0.500000 0.594350 0.746693 O\n0.000000 0.542290 0.401786 O\n0.000000 0.544194 0.067696 O\n0.000000 0.540326 0.735920 O\n0.500000 0.456053 0.263978 O\n0.500000 0.457839 0.931411 O\n0.500000 0.450824 0.598984 O\n0.000000 0.401146 0.252885 O\n0.000000 0.400696 0.920496 O\n0.000000 0.399993 0.586678 O\n0.200234 0.335459 0.074088 O\n0.201711 0.333257 0.405302 O\n0.202612 0.332339 0.739611 O\n0.797388 0.332339 0.739611 O\n0.799766 0.335459 0.074088 O\n0.798289 0.333257 0.405302 O\n0.704100 0.165336 0.902589 O\n0.295900 0.165336 0.902589 O\n0.703945 0.165400 0.238224 O\n0.702921 0.168145 0.573237 O\n0.296055 0.165400 0.238224 O\n0.297079 0.168145 0.573237 O\n0.500000 0.098018 0.751585 O\n0.500000 0.098471 0.420559 O\n0.500000 0.095991 0.086955 O\n0.000000 0.046996 0.766383 O\n0.000000 0.044448 0.099260 O\n0.000000 0.047762 0.431830 O\n",
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"elements": [
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],
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"density": 3.4644223241376464,
"density_atomic": 0.0921495324233605,
"volume": 911.5618689640302,
"volume_molar": 6.535183198035791,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"band_gap": 2.2194,
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"updated_at": "2021-11-28T01:37:05.630000Z",
"spacegroup": 6
},
{
"id": "mp-1222944",
"created_at": "2022-09-04T14:45:26.681683Z",
"structure_string": "La1 Nd3 Cr4 O12\n1.0\n7.844408 0.000000 0.000000\n0.000000 5.504441 0.000000\n0.000000 0.002864 5.605886\nLa Nd Cr O\n1 3 4 12\ndirect\n0.500000 0.491616 0.540358 La\n0.500000 0.010892 0.047608 Nd\n0.000000 0.511297 0.450522 Nd\n0.000000 0.989717 0.952164 Nd\n0.248793 0.000296 0.500490 Cr\n0.750832 0.499538 0.998993 Cr\n0.751207 0.000296 0.500490 Cr\n0.249168 0.499538 0.998993 Cr\n0.500000 0.587702 0.981277 O\n0.500000 0.920184 0.475632 O\n0.000000 0.412631 0.023859 O\n0.000000 0.088325 0.524798 O\n0.294097 0.203370 0.795610 O\n0.706626 0.291621 0.290933 O\n0.796822 0.792286 0.208337 O\n0.202081 0.706707 0.707528 O\n0.203178 0.792286 0.208337 O\n0.797919 0.706707 0.707528 O\n0.705903 0.203370 0.795610 O\n0.293374 0.291621 0.290933 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "La1 Nd3 Cr4 O12",
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"formula_anonymous": "AB3C4D12",
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"updated_at": "2021-11-28T01:37:01.821000Z",
"spacegroup": 6
},
{
"id": "mp-1217056",
"created_at": "2022-09-04T14:45:26.680303Z",
"structure_string": "U7 V5 Ag3 O35\n1.0\n7.335671 0.000000 0.000000\n0.000000 7.367351 0.000000\n0.000000 0.001040 15.050378\nU V Ag O\n7 5 3 35\ndirect\n0.500000 0.000059 0.276117 U\n0.000000 0.499227 0.724778 U\n0.000000 0.000171 0.856027 U\n0.000000 0.000009 0.142110 U\n0.500000 0.499233 0.998765 U\n0.500000 0.000249 0.562490 U\n0.000000 0.499985 0.437716 U\n0.500000 0.999944 0.056274 V\n0.000000 0.499869 0.943455 V\n0.000000 0.000095 0.632914 V\n0.000000 0.999992 0.367440 V\n0.500000 0.500029 0.500009 V\n0.233463 0.499978 0.207751 Ag\n0.500000 0.769702 0.791664 Ag\n0.766537 0.499978 0.207751 Ag\n0.322431 0.999898 0.133994 O\n0.000000 0.677318 0.866879 O\n0.677569 0.999898 0.133994 O\n0.000000 0.322493 0.866953 O\n0.752417 0.995513 0.850012 O\n0.000000 0.250590 0.151217 O\n0.247583 0.995513 0.850012 O\n0.000000 0.749425 0.151248 O\n0.500000 0.992475 0.685055 O\n0.000000 0.500021 0.311583 O\n0.000000 0.819538 0.707353 O\n0.818410 0.000010 0.292824 O\n0.000000 0.180676 0.707291 O\n0.181590 0.000010 0.292824 O\n0.500000 0.753126 0.274446 O\n0.754465 0.503353 0.725062 O\n0.500000 0.246834 0.274413 O\n0.245535 0.503353 0.725062 O\n0.700748 0.500091 0.436283 O\n0.500000 0.302797 0.562929 O\n0.299252 0.500091 0.436283 O\n0.500000 0.696942 0.563292 O\n0.801333 0.999936 0.569488 O\n0.000000 0.198886 0.429781 O\n0.198667 0.999936 0.569488 O\n0.000000 0.801096 0.429791 O\n0.500000 0.499386 0.125444 O\n0.500000 0.508295 0.876455 O\n0.500000 0.802479 0.994525 O\n0.802254 0.500110 0.006279 O\n0.500000 0.197862 0.995267 O\n0.197746 0.500110 0.006279 O\n0.000000 0.000046 0.002206 O\n0.500000 0.000527 0.433041 O\n0.000000 0.499948 0.565885 O\n",
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"elements": [
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],
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"volume": 813.3895981237343,
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"formula_full": "U7 V5 Ag3 O35",
"formula_reduced": "U7V5Ag3O35",
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"energy": -449.46307621,
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"spacegroup": 6
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{
"id": "mp-1227856",
"created_at": "2022-09-04T14:45:27.013398Z",
"structure_string": "Ca3 Ti4 Pb1 O12\n1.0\n7.788791 0.000000 0.000000\n0.000000 5.477982 0.000000\n0.000000 0.020554 5.529730\nCa Ti Pb O\n3 4 1 12\ndirect\n0.500000 0.996548 0.534097 Ca\n0.000000 0.495848 0.955976 Ca\n0.000000 0.001526 0.466447 Ca\n0.246928 0.501291 0.491495 Ti\n0.754541 0.999458 0.997001 Ti\n0.753072 0.501291 0.491495 Ti\n0.245459 0.999458 0.997001 Ti\n0.500000 0.504230 0.013407 Pb\n0.500000 0.431958 0.501798 O\n0.500000 0.046470 0.977537 O\n0.000000 0.566856 0.511346 O\n0.000000 0.928419 0.028519 O\n0.268619 0.715997 0.787382 O\n0.717210 0.796286 0.299690 O\n0.789744 0.289601 0.214266 O\n0.210238 0.211438 0.715604 O\n0.210256 0.289601 0.214266 O\n0.789762 0.211438 0.715604 O\n0.731381 0.715997 0.787382 O\n0.282790 0.796286 0.299690 O\n",
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],
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"volume": 235.93619860432088,
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"formula_full": "Ca3 Ti4 Pb1 O12",
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{
"id": "mp-1303920",
"created_at": "2022-09-04T14:45:27.073351Z",
"structure_string": "Ba4 Y2 Tl2 Co4 O14\n1.0\n0.015377 3.951953 0.003570\n0.027636 0.017173 25.385533\n3.935080 0.014390 0.004030\nBa Y Tl Co O\n4 2 2 4 14\ndirect\n0.507247 0.103276 0.500885 Ba\n0.505928 0.604179 0.507931 Ba\n0.502687 0.395295 0.501402 Ba\n0.506326 0.896374 0.499179 Ba\n0.503185 0.249800 0.502506 Y\n0.504676 0.750472 0.503693 Y\n0.075893 0.999573 0.999205 Tl\n0.020113 0.499643 0.014011 Tl\n0.004847 0.680454 0.005200 Co\n0.003992 0.820471 0.001391 Co\n0.004331 0.180929 0.002259 Co\n0.002772 0.319647 0.002053 Co\n0.396897 0.999715 0.495271 O\n0.434200 0.499769 0.441217 O\n0.991247 0.083912 0.998231 O\n0.003785 0.600073 0.004696 O\n0.000919 0.400002 0.999872 O\n0.992585 0.914933 0.998361 O\n0.503827 0.189155 0.002599 O\n0.504180 0.698312 0.004486 O\n0.005605 0.189319 0.501619 O\n0.005737 0.698144 0.502421 O\n0.003768 0.302001 0.502704 O\n0.005865 0.810969 0.503686 O\n0.503323 0.302251 0.002917 O\n0.506063 0.811335 0.002198 O\n",
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],
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"formula_full": "Ba4 Y2 Tl2 Co4 O14",
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{
"id": "mp-753761",
"created_at": "2022-09-04T14:45:27.611352Z",
"structure_string": "Li6 Mn1 Cr1 P2 C2 O14\n1.0\n0.446545 4.988432 -0.000137\n0.000062 -0.000184 6.514329\n8.681316 0.078774 0.000078\nLi Mn Cr P C O\n6 1 1 2 2 14\ndirect\n0.786721 0.250016 0.111754 Li\n0.213438 0.750022 0.896648 Li\n0.268696 0.024643 0.268608 Li\n0.268724 0.475395 0.268588 Li\n0.729042 0.522365 0.730966 Li\n0.729025 0.977661 0.730963 Li\n0.781310 0.749780 0.341219 Mn\n0.199776 0.250137 0.665144 Cr\n0.736078 0.249920 0.408787 P\n0.271639 0.750032 0.589085 P\n0.684796 0.750000 0.036377 C\n0.308315 0.250030 0.963333 C\n0.933641 0.749997 0.062322 O\n0.397587 0.250042 0.099068 O\n0.501136 0.749980 0.154737 O\n0.187809 0.749973 0.423119 O\n0.425198 0.250024 0.416358 O\n0.585244 0.749976 0.578687 O\n0.821853 0.250031 0.575491 O\n0.478471 0.250025 0.837336 O\n0.612796 0.750008 0.895785 O\n0.056100 0.250035 0.947350 O\n0.852527 0.064486 0.310517 O\n0.852619 0.435358 0.310464 O\n0.158761 0.935945 0.688633 O\n0.158699 0.564116 0.688659 O\n",
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"volume": 281.8813892038958,
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"formula_full": "Li6 Mn1 Cr1 P2 C2 O14",
"formula_reduced": "Li6MnCrP2(CO7)2",
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"energy": -191.34018484,
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{
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"structure_string": "K4 Na2 Nb6 O18\n1.0\n4.008835 0.000000 0.000000\n0.000000 8.113583 0.000000\n0.000000 3.958892 12.427919\nK Na Nb O\n4 2 6 18\ndirect\n0.000000 0.487462 0.508899 K\n0.000000 0.652688 0.168648 K\n0.000000 0.986413 0.502491 K\n0.000000 0.319008 0.835690 K\n0.000000 0.807077 0.854280 Na\n0.000000 0.140358 0.187082 Na\n0.500000 0.648409 0.680428 Nb\n0.500000 0.980860 0.011650 Nb\n0.500000 0.312564 0.343827 Nb\n0.500000 0.139995 0.678019 Nb\n0.500000 0.475566 0.009675 Nb\n0.500000 0.812533 0.341718 Nb\n0.500000 0.261281 0.494645 O\n0.500000 0.606971 0.830169 O\n0.500000 0.939800 0.161844 O\n0.500000 0.921577 0.653209 O\n0.500000 0.256707 0.984714 O\n0.500000 0.588592 0.320864 O\n0.000000 0.166302 0.663857 O\n0.000000 0.506474 0.993557 O\n0.000000 0.840437 0.325599 O\n0.500000 0.061237 0.829429 O\n0.500000 0.396251 0.161128 O\n0.500000 0.738964 0.493618 O\n0.500000 0.414233 0.675179 O\n0.500000 0.747314 0.007393 O\n0.500000 0.080965 0.336892 O\n0.000000 0.001000 0.996008 O\n0.000000 0.333568 0.327447 O\n0.000000 0.670093 0.665444 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.304258080212287,
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"volume": 404.2306860988886,
"volume_molar": 8.114446970662941,
"formula_full": "K4 Na2 Nb6 O18",
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{
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