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{
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{
"id": "mp-762834",
"created_at": "2022-09-04T14:39:34.554106Z",
"structure_string": "Li1 Ti2 Co3 O10\n1.0\n4.919771 0.000000 0.000000\n0.632601 4.931719 0.000000\n2.191169 1.694679 7.296043\nLi Ti Co O\n1 2 3 10\ndirect\n0.677537 0.502401 0.451686 Li\n0.124404 0.997657 0.312123 Ti\n0.893133 0.983546 0.678811 Ti\n0.009956 0.502036 0.997429 Co\n0.709729 0.012656 0.090090 Co\n0.307564 0.996978 0.900882 Co\n0.046442 0.790029 0.119147 O\n0.092017 0.223892 0.472333 O\n0.361821 0.209157 0.050981 O\n0.197301 0.748207 0.791677 O\n0.486715 0.824663 0.300372 O\n0.537753 0.176157 0.691588 O\n0.817511 0.259394 0.204834 O\n0.652948 0.796271 0.943599 O\n0.899876 0.766453 0.516000 O\n0.968270 0.216216 0.875868 O\n",
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"formula_full": "Li1 Ti2 Co3 O10",
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{
"id": "mp-850186",
"created_at": "2022-09-04T14:39:34.567041Z",
"structure_string": "Li4 Mn2 Co3 Sn3 O16\n1.0\n5.962605 0.000000 0.000000\n-2.957937 -5.232149 0.000000\n-0.212464 0.042078 -9.582949\nLi Mn Co Sn O\n4 2 3 3 16\ndirect\n0.324746 0.678166 0.889008 Li\n0.019341 0.973200 0.990273 Li\n0.011689 0.979435 0.501621 Li\n0.665020 0.338906 0.402778 Li\n0.331518 0.671263 0.495499 Mn\n0.660078 0.340803 0.978636 Mn\n0.175377 0.832725 0.213257 Co\n0.332790 0.165412 0.715662 Co\n0.823306 0.658014 0.715657 Co\n0.174173 0.341936 0.212805 Sn\n0.662514 0.834225 0.212903 Sn\n0.830902 0.168536 0.710981 Sn\n0.163911 0.309267 0.599121 O\n0.488694 0.523284 0.346652 O\n0.320610 0.675925 0.098456 O\n0.018142 0.993455 0.312912 O\n0.005934 0.986950 0.808432 O\n0.666804 0.824176 0.597561 O\n0.047069 0.540464 0.342356 O\n0.479039 0.978100 0.331997 O\n0.838123 0.166448 0.085489 O\n0.161486 0.830348 0.614558 O\n0.511604 0.049938 0.846237 O\n0.949611 0.491697 0.846405 O\n0.649462 0.341701 0.611144 O\n0.333950 0.160388 0.094795 O\n0.516443 0.479108 0.835989 O\n0.837366 0.665832 0.096656 O\n",
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],
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"density_atomic": 0.0936575324206052,
"volume": 298.9615386646663,
"volume_molar": 6.429958813088581,
"formula_full": "Li4 Mn2 Co3 Sn3 O16",
"formula_reduced": "Li4Mn2Co3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
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"updated_at": "2021-11-28T01:34:37.127000Z",
"spacegroup": 1
},
{
"id": "mp-1076195",
"created_at": "2022-09-04T14:39:34.708472Z",
"structure_string": "K16 Na16 Mo16 W16 O80\n1.0\n0.004384 0.018944 11.547209\n11.723156 0.022107 0.004645\n-5.834109 15.514067 -5.750277\nK Na Mo W O\n16 16 16 16 80\ndirect\n0.305327 0.067154 0.108637 K\n0.302238 0.559809 0.106232 K\n0.805964 0.062823 0.110191 K\n0.804170 0.560835 0.107755 K\n0.201788 0.935493 0.394028 K\n0.192501 0.928948 0.882281 K\n0.702596 0.437686 0.396995 K\n0.692660 0.429433 0.884451 K\n0.701214 0.934282 0.394815 K\n0.058472 0.294108 0.109759 K\n0.053088 0.791061 0.105243 K\n0.554215 0.291710 0.107845 K\n0.553808 0.794201 0.104940 K\n0.452164 0.712737 0.395697 K\n0.440647 0.705753 0.882528 K\n0.941871 0.703573 0.882110 K\n0.298799 0.070083 0.602949 Na\n0.300446 0.563046 0.599502 Na\n0.802107 0.066524 0.602800 Na\n0.797652 0.567312 0.600727 Na\n0.202794 0.439005 0.406154 Na\n0.198678 0.434812 0.897594 Na\n0.697189 0.934459 0.896172 Na\n0.051085 0.282311 0.602221 Na\n0.049592 0.785931 0.599873 Na\n0.550108 0.285083 0.601446 Na\n0.551728 0.784821 0.601314 Na\n0.454306 0.216337 0.407949 Na\n0.448498 0.211450 0.897223 Na\n0.952471 0.218843 0.406480 Na\n0.947271 0.212085 0.896782 Na\n0.950820 0.717754 0.404485 Na\n0.006069 0.998396 0.995903 Mo\n0.015616 0.002120 0.504499 Mo\n0.003017 0.495150 0.994344 Mo\n0.014760 0.502298 0.502284 Mo\n0.504246 0.997867 0.993815 Mo\n0.514355 0.005843 0.506375 Mo\n0.505074 0.495809 0.994988 Mo\n0.515673 0.501677 0.506702 Mo\n0.255311 0.249098 0.995501 Mo\n0.264569 0.254613 0.505916 Mo\n0.253065 0.744379 0.992500 Mo\n0.264039 0.749556 0.503700 Mo\n0.755753 0.243887 0.993086 Mo\n0.767846 0.251677 0.505998 Mo\n0.753593 0.747970 0.993991 Mo\n0.764898 0.752851 0.506132 Mo\n0.099274 0.109408 0.259423 W\n0.088717 0.098609 0.748072 W\n0.095971 0.593851 0.256621 W\n0.087904 0.583297 0.738348 W\n0.597267 0.102016 0.257221 W\n0.585852 0.089299 0.746633 W\n0.598476 0.593025 0.250276 W\n0.587826 0.589705 0.742765 W\n0.346997 0.403367 0.259669 W\n0.336991 0.399586 0.748402 W\n0.348161 0.911886 0.249374 W\n0.337345 0.906702 0.739353 W\n0.855713 0.404349 0.252907 W\n0.841924 0.398647 0.743348 W\n0.852574 0.908572 0.252132 W\n0.834880 0.910275 0.746030 W\n0.130035 0.125055 0.490506 O\n0.123798 0.121887 0.985622 O\n0.128084 0.616203 0.483542 O\n0.123154 0.613138 0.982913 O\n0.632502 0.125682 0.494734 O\n0.623997 0.115754 0.981610 O\n0.631922 0.622713 0.493878 O\n0.623261 0.618277 0.985192 O\n0.131613 0.376204 0.002232 O\n0.147595 0.387917 0.521746 O\n0.134007 0.875021 0.004487 O\n0.145618 0.880783 0.519442 O\n0.632810 0.373060 0.003800 O\n0.647487 0.384305 0.522720 O\n0.633956 0.877546 0.002901 O\n0.648105 0.887439 0.524760 O\n0.381879 0.123266 0.489610 O\n0.374601 0.118995 0.982570 O\n0.380532 0.616910 0.492981 O\n0.371786 0.613471 0.983923 O\n0.883774 0.120254 0.489257 O\n0.874603 0.115538 0.982911 O\n0.884150 0.622462 0.491981 O\n0.873012 0.616468 0.985477 O\n0.382752 0.376835 0.002499 O\n0.397155 0.385852 0.521039 O\n0.382180 0.877481 0.004092 O\n0.398314 0.890424 0.525680 O\n0.885017 0.375515 0.004887 O\n0.899011 0.386085 0.521383 O\n0.881149 0.878189 0.003370 O\n0.897351 0.886257 0.521542 O\n0.074709 0.081768 0.137386 O\n0.092171 0.106027 0.638698 O\n0.071771 0.583482 0.140380 O\n0.092518 0.612409 0.638567 O\n0.572658 0.080855 0.136061 O\n0.587476 0.110470 0.642096 O\n0.575139 0.587966 0.134719 O\n0.594915 0.611995 0.639621 O\n0.447188 0.391205 0.367305 O\n0.439745 0.393867 0.857648 O\n0.448641 0.916326 0.365189 O\n0.442716 0.914228 0.854654 O\n0.954862 0.393641 0.364794 O\n0.936722 0.397604 0.856371 O\n0.947877 0.898654 0.365487 O\n0.944024 0.912726 0.858275 O\n0.326166 0.309108 0.138532 O\n0.339407 0.282325 0.639556 O\n0.326384 0.797492 0.138469 O\n0.338382 0.775247 0.639630 O\n0.831123 0.297082 0.137058 O\n0.850126 0.275749 0.639312 O\n0.829744 0.798996 0.138652 O\n0.838901 0.784813 0.642717 O\n0.201976 0.226474 0.366971 O\n0.190650 0.212445 0.857447 O\n0.207032 0.706175 0.367140 O\n0.187654 0.691421 0.854853 O\n0.707050 0.209316 0.367546 O\n0.702280 0.196784 0.856131 O\n0.700339 0.701045 0.366841 O\n0.682567 0.706419 0.855778 O\n0.442143 0.079311 0.272941 O\n0.418210 0.070346 0.750644 O\n0.438577 0.546430 0.250650 O\n0.417688 0.540812 0.730445 O\n0.945538 0.074805 0.275226 O\n0.922714 0.066033 0.750244 O\n0.937224 0.570841 0.269381 O\n0.916771 0.544033 0.728139 O\n0.190240 0.448662 0.272381 O\n0.171361 0.432036 0.751500 O\n0.185316 0.954623 0.247473 O\n0.166059 0.938098 0.728695 O\n0.694689 0.449283 0.253931 O\n0.671824 0.434527 0.732132 O\n0.689783 0.952835 0.248941 O\n0.665719 0.932979 0.746616 O\n",
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"formula_full": "K16 Na16 Mo16 W16 O80",
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{
"id": "mp-1177068",
"created_at": "2022-09-04T14:39:34.681537Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n-9.791974 0.000000 0.000000\n4.887104 8.507234 0.000000\n-0.008236 -0.014988 -13.992619\nLi V P O\n12 6 16 58\ndirect\n0.768625 0.674811 0.942764 Li\n0.905419 0.664111 0.435001 Li\n0.339455 0.238233 0.435081 Li\n0.664182 0.332484 0.116744 Li\n0.325963 0.094680 0.940333 Li\n0.905485 0.230325 0.942875 Li\n0.763087 0.097976 0.435158 Li\n0.332900 0.668329 0.891743 Li\n0.664554 0.763940 0.556848 Li\n0.100423 0.335488 0.557189 Li\n0.002835 0.999751 0.016486 Li\n0.028627 0.983491 0.495333 Li\n0.431787 0.000211 0.748246 V\n0.561029 0.998784 0.250157 V\n0.003792 0.564943 0.248100 V\n0.997754 0.433806 0.749480 V\n0.566359 0.565720 0.751810 V\n0.435097 0.438040 0.247412 V\n0.778440 0.685698 0.156958 P\n0.915215 0.687777 0.654235 P\n0.314672 0.230117 0.657312 P\n0.666045 0.331999 0.873733 P\n0.668264 0.335912 0.371316 P\n0.313154 0.091210 0.154226 P\n0.221728 0.917621 0.339585 P\n0.906116 0.221010 0.158509 P\n0.087164 0.777498 0.839714 P\n0.769886 0.083710 0.655499 P\n0.689368 0.913210 0.841265 P\n0.333844 0.666150 0.631353 P\n0.334733 0.667509 0.130211 P\n0.687452 0.773650 0.341197 P\n0.085820 0.311531 0.342186 P\n0.221545 0.311239 0.841865 P\n0.780390 0.777975 0.429637 O\n0.746498 0.662642 0.662994 O\n0.991760 0.783537 0.921034 O\n0.919100 0.659053 0.163159 O\n0.627057 0.521281 0.169171 O\n0.673896 0.486029 0.835634 O\n0.470086 0.386019 0.674069 O\n0.214684 0.209828 0.923060 O\n0.338859 0.257664 0.163215 O\n0.815499 0.487945 0.330173 O\n0.915359 0.531519 0.671495 O\n0.516081 0.330378 0.328957 O\n0.668280 0.331337 0.981502 O\n0.666901 0.338459 0.478326 O\n0.512730 0.187200 0.834769 O\n0.892690 0.371913 0.170629 O\n0.812684 0.325717 0.833114 O\n0.342085 0.089858 0.664171 O\n0.200868 0.989481 0.240890 O\n0.208807 0.012283 0.420397 O\n0.230639 0.012758 0.063099 O\n0.477788 0.105450 0.169249 O\n0.675223 0.189380 0.331940 O\n0.258039 0.920249 0.841333 O\n0.617840 0.089192 0.673064 O\n0.916661 0.249859 0.659572 O\n0.013652 0.800109 0.741252 O\n0.986890 0.767294 0.561292 O\n0.997763 0.221062 0.431087 O\n0.085568 0.747024 0.341824 O\n0.383474 0.926550 0.332925 O\n0.737513 0.080291 0.165976 O\n0.324551 0.806344 0.677345 O\n0.526340 0.901633 0.832039 O\n0.791949 0.006603 0.922511 O\n0.768140 0.000096 0.564237 O\n0.786159 0.986537 0.742869 O\n0.663022 0.917321 0.341431 O\n0.182998 0.659458 0.173366 O\n0.101688 0.627350 0.830107 O\n0.476486 0.814537 0.173910 O\n0.332375 0.663569 0.023651 O\n0.338499 0.662866 0.524822 O\n0.489227 0.674132 0.672291 O\n0.084791 0.466381 0.332058 O\n0.186516 0.508986 0.670047 O\n0.659704 0.741190 0.842218 O\n0.792300 0.793672 0.248039 O\n0.781676 0.770687 0.067233 O\n0.532267 0.618759 0.331951 O\n0.339115 0.522066 0.173782 O\n0.370989 0.475307 0.832167 O\n0.077937 0.338760 0.841621 O\n0.985545 0.215437 0.068213 O\n0.000245 0.206266 0.248829 O\n0.253558 0.336664 0.341963 O\n0.232996 0.229246 0.565295 O\n0.200075 0.214683 0.743486 O\n",
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"formula_full": "Li12 V6 P16 O58",
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{
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"id": "mp-777272",
"created_at": "2022-09-04T14:39:34.821007Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n-5.267437 0.000000 0.000000\n-0.026365 -9.146904 0.000000\n2.512138 4.291712 10.330186\nLi Mn B O\n5 8 8 24\ndirect\n0.998398 0.972696 0.827250 Li\n0.718823 0.734780 0.314667 Li\n0.520709 0.496473 0.843753 Li\n0.232556 0.264577 0.346959 Li\n0.218450 0.224216 0.601924 Li\n0.758336 0.429638 0.378275 Mn\n0.735838 0.040145 0.611772 Mn\n0.454984 0.153909 0.119288 Mn\n0.524794 0.861301 0.874073 Mn\n0.255622 0.938379 0.362184 Mn\n0.012565 0.642121 0.114622 Mn\n0.236980 0.580474 0.623312 Mn\n0.021057 0.329576 0.870933 Mn\n0.953707 0.329313 0.142605 B\n0.773417 0.108485 0.381167 B\n0.731749 0.384948 0.620697 B\n0.481782 0.813723 0.112899 B\n0.517708 0.175385 0.863448 B\n0.262499 0.601027 0.363070 B\n0.253371 0.902224 0.634969 B\n0.029501 0.683860 0.876652 B\n0.726614 0.357516 0.191263 O\n0.642069 0.705910 0.132214 O\n0.844056 0.472933 0.563854 O\n0.887366 0.280963 0.661229 O\n0.545098 0.918910 0.057755 O\n0.936537 0.574361 0.921687 O\n0.668728 0.983028 0.401995 O\n0.887820 0.805637 0.870645 O\n0.600016 0.209444 0.343922 O\n0.754928 0.134706 0.832343 O\n0.521940 0.606077 0.370383 O\n0.483741 0.404105 0.639678 O\n0.243821 0.832780 0.152498 O\n0.432858 0.812099 0.686237 O\n0.336437 0.992872 0.574079 O\n0.113502 0.222607 0.164879 O\n0.401704 0.304925 0.854884 O\n0.003912 0.413832 0.070361 O\n0.099061 0.693863 0.307771 O\n0.386504 0.075398 0.905900 O\n0.146378 0.507478 0.413443 O\n0.263600 0.659757 0.835967 O\n0.038257 0.135038 0.399123 O\n0.004433 0.894584 0.646090 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1517631016453165,
"density_atomic": 0.09041300449707139,
"volume": 497.7160116546909,
"volume_molar": 6.660701957089664,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -365.17717504000007,
"energy_per_atom": -8.115048334222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.34517504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9509761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.673000Z",
"spacegroup": 1
},
{
"id": "mp-754335",
"created_at": "2022-09-04T14:39:34.907425Z",
"structure_string": "Ga12 N4 O12\n1.0\n-6.136417 0.000000 0.000000\n0.212913 8.380531 0.000000\n-0.072336 -4.168768 -7.306117\nGa N O\n12 4 12\ndirect\n0.011272 0.243391 0.172807 Ga\n0.317702 0.568170 0.490924 Ga\n0.295152 0.509313 0.083735 Ga\n0.999339 0.910796 0.742488 Ga\n0.507672 0.077466 0.835935 Ga\n0.287249 0.917674 0.423687 Ga\n0.012513 0.822853 0.089544 Ga\n0.809025 0.086748 0.503936 Ga\n0.799577 0.429604 0.919972 Ga\n0.490707 0.169985 0.258331 Ga\n0.790135 0.500552 0.571665 Ga\n0.491524 0.730552 0.904032 Ga\n0.027097 0.962081 0.344878 N\n0.265691 0.325907 0.305505 N\n0.246822 0.665182 0.989696 N\n0.549702 0.649887 0.657355 N\n0.762898 0.305674 0.322299 O\n0.033551 0.658009 0.602145 O\n0.018572 0.373368 0.036995 O\n0.361170 0.672523 0.334652 O\n0.994229 0.990760 0.992106 O\n0.509560 0.997483 0.005997 O\n0.767849 0.026489 0.698339 O\n0.261470 0.997492 0.684138 O\n0.750210 0.676942 0.001266 O\n0.527631 0.050069 0.398225 O\n0.527773 0.338243 0.959550 O\n0.846708 0.342685 0.669698 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 4.793844603630316,
"density_atomic": 0.074522086735572,
"volume": 375.72753564125065,
"volume_molar": 8.081014667998316,
"formula_full": "Ga12 N4 O12",
"formula_reduced": "Ga3NO3",
"formula_anonymous": "AB3C3",
"energy": -178.0706603,
"energy_per_atom": -6.359666439285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.3826603,
"band_gap": 0.8802999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.192000Z",
"spacegroup": 1
}
]
}