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{
"id": "mp-561554",
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"structure_string": "K8 Mo4 As8 O36\n1.0\n14.204486 0.000000 0.000000\n0.000000 7.605484 0.000000\n0.000000 4.275017 8.725776\nK Mo As O\n8 4 8 36\ndirect\n0.952253 0.666260 0.624811 K\n0.452253 0.333740 0.875189 K\n0.910678 0.042023 0.139631 K\n0.047747 0.333740 0.375189 K\n0.547747 0.666260 0.124811 K\n0.089322 0.957977 0.860369 K\n0.410678 0.957977 0.360369 K\n0.589322 0.042023 0.639631 K\n0.783344 0.423649 0.330762 Mo\n0.283344 0.576351 0.169238 Mo\n0.216656 0.576351 0.669238 Mo\n0.716656 0.423649 0.830762 Mo\n0.341476 0.869552 0.804408 As\n0.334453 0.286869 0.532374 As\n0.841476 0.130448 0.695592 As\n0.165547 0.286869 0.032374 As\n0.834453 0.713131 0.967626 As\n0.158524 0.869552 0.304408 As\n0.658524 0.130448 0.195592 As\n0.665547 0.713131 0.467626 As\n0.636421 0.550291 0.890633 O\n0.140255 0.702296 0.735593 O\n0.762450 0.204881 0.541860 O\n0.339464 0.447141 0.612501 O\n0.359745 0.702296 0.235593 O\n0.063598 0.219704 0.985815 O\n0.839464 0.552859 0.887499 O\n0.656266 0.289197 0.277013 O\n0.246233 0.358411 0.881411 O\n0.237550 0.795119 0.458140 O\n0.746233 0.641589 0.618589 O\n0.436402 0.219704 0.485815 O\n0.160536 0.447141 0.112501 O\n0.726702 0.923206 0.325321 O\n0.343734 0.710803 0.722987 O\n0.843734 0.289197 0.777013 O\n0.054501 0.932105 0.350671 O\n0.660536 0.552859 0.387499 O\n0.136421 0.449709 0.609367 O\n0.936402 0.780296 0.014185 O\n0.226702 0.076794 0.174679 O\n0.262450 0.795119 0.958140 O\n0.945499 0.067895 0.649329 O\n0.737550 0.204881 0.041860 O\n0.640255 0.297704 0.764407 O\n0.253767 0.358411 0.381411 O\n0.773298 0.923206 0.825321 O\n0.554501 0.067895 0.149329 O\n0.563598 0.780296 0.514185 O\n0.863579 0.550291 0.390633 O\n0.753767 0.641589 0.118589 O\n0.363579 0.449709 0.109367 O\n0.156266 0.710803 0.222987 O\n0.273298 0.076794 0.674679 O\n0.859745 0.297704 0.264407 O\n0.445499 0.932105 0.850671 O\n",
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"spacegroup": 14
},
{
"id": "mp-772544",
"created_at": "2022-09-04T14:42:51.703063Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.615331 0.000000 0.000000\n0.000000 8.910148 0.000000\n0.000000 0.289890 10.297041\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.501171 0.083354 0.880160 Na\n0.498829 0.083354 0.380160 Na\n0.249404 0.261725 0.626528 Na\n0.750596 0.261725 0.126528 Na\n0.752183 0.739014 0.874127 Na\n0.249355 0.737958 0.874677 Na\n0.750645 0.737958 0.374677 Na\n0.247817 0.739014 0.374127 Na\n0.740542 0.273339 0.622593 Li\n0.259458 0.273339 0.122593 Li\n0.992100 0.915755 0.625540 Li\n0.007900 0.915755 0.125540 Li\n0.002219 0.348947 0.891801 Fe\n0.997781 0.348947 0.391801 Fe\n0.498936 0.648373 0.609503 Fe\n0.501064 0.648373 0.109503 Fe\n0.505279 0.411263 0.852951 P\n0.494721 0.411263 0.352951 P\n0.994072 0.587096 0.649994 P\n0.005928 0.587096 0.149994 P\n0.998102 0.053257 0.860892 C\n0.001898 0.053257 0.360892 C\n0.508440 0.946788 0.634380 C\n0.491560 0.946788 0.134380 C\n0.526790 0.090989 0.639760 O\n0.473210 0.090989 0.139760 O\n0.999983 0.094477 0.981150 O\n0.000017 0.094477 0.481150 O\n0.994239 0.154410 0.766252 O\n0.005761 0.154410 0.266252 O\n0.315823 0.315764 0.893162 O\n0.691792 0.316536 0.897975 O\n0.308208 0.316536 0.397975 O\n0.684177 0.315764 0.393162 O\n0.514070 0.430750 0.701500 O\n0.978833 0.433646 0.584393 O\n0.485930 0.430750 0.201500 O\n0.021167 0.433646 0.084393 O\n0.501053 0.565339 0.916543 O\n0.998615 0.561842 0.800060 O\n0.498947 0.565339 0.416543 O\n0.001385 0.561842 0.300060 O\n0.812099 0.692528 0.613019 O\n0.184975 0.679652 0.607410 O\n0.815025 0.679652 0.107410 O\n0.187901 0.692528 0.113019 O\n0.497941 0.863350 0.740644 O\n0.502059 0.863350 0.240644 O\n0.499195 0.880982 0.523231 O\n0.500805 0.880982 0.023231 O\n0.000597 0.912864 0.831755 O\n0.999403 0.912864 0.331755 O\n",
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"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
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{
"id": "mp-1276293",
"created_at": "2022-09-04T14:46:58.987302Z",
"structure_string": "La8 Ti4 Cr4 O24\n1.0\n2.807394 -4.905379 0.007977\n5.680004 3.293187 8.959664\n-5.749498 -3.355139 4.544416\nLa Ti Cr O\n8 4 4 24\ndirect\n0.001991 0.249638 0.251082 La\n0.508140 0.488981 0.747212 La\n0.006985 0.753940 0.252417 La\n0.501230 0.000296 0.751150 La\n0.991891 0.761036 0.752781 La\n0.498066 0.000573 0.248886 La\n0.998640 0.249650 0.749002 La\n0.493047 0.496185 0.247622 La\n0.000312 0.001709 0.000408 Ti\n0.499601 0.248252 0.499551 Ti\n0.001111 0.501441 0.000432 Ti\n0.498899 0.748561 0.499548 Ti\n0.998310 0.001195 0.498851 Cr\n0.501778 0.248757 0.001269 Cr\n0.000745 0.501734 0.501841 Cr\n0.499487 0.748407 0.998085 Cr\n0.708195 0.613212 0.549063 O\n0.210298 0.861796 0.041553 O\n0.715875 0.108463 0.537903 O\n0.223762 0.357926 0.051595 O\n0.224863 0.643248 0.454152 O\n0.719448 0.894809 0.958053 O\n0.213327 0.142513 0.464485 O\n0.721647 0.387439 0.956770 O\n0.094368 0.478420 0.770221 O\n0.591612 0.752188 0.267286 O\n0.073949 0.001548 0.747156 O\n0.576790 0.247860 0.248808 O\n0.780538 0.355117 0.541946 O\n0.275080 0.606834 0.045956 O\n0.778445 0.862501 0.543053 O\n0.286616 0.107548 0.035510 O\n0.908433 0.497552 0.232724 O\n0.405627 0.771620 0.729829 O\n0.923121 0.002093 0.251126 O\n0.425898 0.248359 0.752768 O\n0.289748 0.388299 0.458460 O\n0.791815 0.636818 0.950985 O\n0.276361 0.892073 0.448395 O\n0.783948 0.141407 0.962069 O\n",
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"formula_full": "La8 Ti4 Cr4 O24",
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{
"id": "mp-775252",
"created_at": "2022-09-04T14:47:02.668298Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n-5.228600 0.000000 0.000000\n2.601785 4.553801 0.000000\n-0.223126 -0.569491 -20.793778\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.019370 0.671170 0.334211 Li\n0.975425 0.652603 0.083824 Li\n0.018040 0.674568 0.833334 Li\n0.978532 0.654968 0.582371 Li\n0.012769 0.345039 0.208709 Li\n0.988376 0.343587 0.458418 Li\n0.018451 0.347809 0.706943 Li\n0.988109 0.337560 0.957813 Li\n0.665089 0.673984 0.940343 Mn\n0.322468 0.322529 0.067524 Mn\n0.327111 0.325588 0.567142 Mn\n0.653465 0.674904 0.439375 Fe\n0.682505 0.003541 0.315454 Fe\n0.681885 0.007402 0.815290 Fe\n0.327587 0.997952 0.192746 Fe\n0.332911 0.996058 0.692202 Fe\n0.655699 0.996017 0.064103 B\n0.658951 0.996570 0.562963 B\n0.666517 0.668907 0.189943 B\n0.670756 0.670426 0.689064 B\n0.339271 0.331672 0.313445 B\n0.335880 0.336094 0.812002 B\n0.334830 0.007579 0.436986 B\n0.338359 0.007539 0.936746 B\n0.681931 0.932654 0.209174 O\n0.686545 0.935199 0.707837 O\n0.676873 0.746279 0.048169 O\n0.389010 0.966101 0.085207 O\n0.680019 0.747213 0.547253 O\n0.392092 0.967655 0.583732 O\n0.394695 0.420168 0.175468 O\n0.081988 0.738924 0.430655 O\n0.399877 0.420841 0.675211 O\n0.089109 0.732678 0.930196 O\n0.920771 0.650617 0.182922 O\n0.925780 0.653325 0.681794 O\n0.085433 0.353494 0.307787 O\n0.082949 0.359568 0.805792 O\n0.901218 0.271699 0.056804 O\n0.603940 0.577349 0.331696 O\n0.905387 0.272731 0.556190 O\n0.600110 0.581644 0.830850 O\n0.610714 0.032156 0.422289 O\n0.614007 0.040521 0.920823 O\n0.325627 0.258271 0.457065 O\n0.317037 0.249339 0.958672 O\n0.323157 0.062570 0.298760 O\n0.319374 0.066138 0.798501 O\n",
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{
"id": "mp-766427",
"created_at": "2022-09-04T14:46:10.402083Z",
"structure_string": "K4 Na2 Zn4 H10 C8 O28\n1.0\n11.153802 0.000000 0.000000\n0.000000 5.218737 0.000000\n0.000000 4.663186 10.660297\nK Na Zn H C O\n4 2 4 10 8 28\ndirect\n0.834706 0.039393 0.924117 K\n0.334706 0.960607 0.575883 K\n0.665294 0.039393 0.424117 K\n0.165294 0.960607 0.075883 K\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.603234 0.674249 0.794735 Zn\n0.103234 0.325751 0.705265 Zn\n0.896766 0.674249 0.294735 Zn\n0.396766 0.325751 0.205265 Zn\n0.000000 0.500000 0.000000 H\n0.308586 0.058818 0.815610 H\n0.331358 0.383980 0.768312 H\n0.831358 0.616020 0.731688 H\n0.808586 0.941182 0.684390 H\n0.500000 0.500000 0.500000 H\n0.191414 0.058818 0.315610 H\n0.168642 0.383980 0.268312 H\n0.668642 0.616020 0.231688 H\n0.691414 0.941182 0.184390 H\n0.372487 0.572477 0.934321 C\n0.075118 0.710056 0.819991 C\n0.575118 0.289944 0.680009 C\n0.872487 0.427523 0.565679 C\n0.127513 0.572477 0.434321 C\n0.424882 0.710056 0.319991 C\n0.924882 0.289944 0.180009 C\n0.627513 0.427523 0.065679 C\n0.620054 0.668938 0.969348 O\n0.332699 0.789827 0.947928 O\n0.046127 0.470700 0.911263 O\n0.062046 0.939396 0.836807 O\n0.407940 0.586559 0.824733 O\n0.615335 0.292593 0.783557 O\n0.789933 0.756397 0.756823 O\n0.289933 0.243603 0.743177 O\n0.115335 0.707407 0.716443 O\n0.907940 0.413441 0.675267 O\n0.562046 0.060604 0.663193 O\n0.546127 0.529300 0.588737 O\n0.832699 0.210173 0.552072 O\n0.120054 0.331062 0.530652 O\n0.879946 0.668938 0.469348 O\n0.167301 0.789827 0.447928 O\n0.453873 0.470700 0.411263 O\n0.437954 0.939396 0.336807 O\n0.092060 0.586559 0.324733 O\n0.884665 0.292593 0.283557 O\n0.710067 0.756397 0.256823 O\n0.210067 0.243603 0.243177 O\n0.384665 0.707407 0.216443 O\n0.592060 0.413441 0.175267 O\n0.937954 0.060604 0.163193 O\n0.953873 0.529300 0.088737 O\n0.667301 0.210173 0.052072 O\n0.379946 0.331062 0.030652 O\n",
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"formula_full": "K4 Na2 Zn4 H10 C8 O28",
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"energy": -359.1602511,
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"spacegroup": 14
},
{
"id": "mp-766500",
"created_at": "2022-09-04T14:47:24.783878Z",
"structure_string": "Li10 Mn6 B8 O24\n1.0\n9.175182 0.000000 0.000000\n0.000000 5.308933 0.000000\n0.000000 5.040083 9.787156\nLi Mn B O\n10 6 8 24\ndirect\n0.231254 0.502820 0.339043 Li\n0.918605 0.453813 0.373480 Li\n0.417269 0.541638 0.129244 Li\n0.733779 0.511409 0.149951 Li\n0.744527 0.065643 0.622192 Li\n0.768746 0.502820 0.839043 Li\n0.081395 0.453813 0.873480 Li\n0.255473 0.065643 0.122192 Li\n0.582731 0.541638 0.629244 Li\n0.266221 0.511409 0.649951 Li\n0.579281 0.978195 0.876546 Mn\n0.240827 0.934523 0.889655 Mn\n0.069468 0.025199 0.618277 Mn\n0.420719 0.978195 0.376546 Mn\n0.759173 0.934523 0.389655 Mn\n0.930532 0.025199 0.118277 Mn\n0.571041 0.455969 0.378864 B\n0.910232 0.963751 0.867562 B\n0.073286 0.544041 0.119520 B\n0.415416 0.031046 0.634867 B\n0.089768 0.963751 0.367562 B\n0.428959 0.455969 0.878864 B\n0.584584 0.031046 0.134867 B\n0.926714 0.544041 0.619520 B\n0.581184 0.832729 0.084246 O\n0.910172 0.320826 0.588516 O\n0.195973 0.709515 0.112111 O\n0.937535 0.607157 0.154178 O\n0.545211 0.122384 0.669197 O\n0.283434 0.131087 0.657224 O\n0.436631 0.385653 0.345310 O\n0.699964 0.322868 0.376288 O\n0.780862 0.843202 0.857984 O\n0.038004 0.863603 0.833482 O\n0.082640 0.177562 0.407231 O\n0.422230 0.675364 0.915030 O\n0.089828 0.320826 0.088516 O\n0.418816 0.832729 0.584246 O\n0.454789 0.122384 0.169197 O\n0.716566 0.131087 0.157224 O\n0.804027 0.709515 0.612111 O\n0.062465 0.607157 0.654178 O\n0.219138 0.843202 0.357984 O\n0.961996 0.863603 0.333482 O\n0.563369 0.385653 0.845310 O\n0.300036 0.322868 0.876288 O\n0.577770 0.675364 0.415030 O\n0.917360 0.177562 0.907231 O\n",
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"formula_full": "Li10 Mn6 B8 O24",
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{
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"total_magnetization": 0.000727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.142000Z",
"spacegroup": 62
}
]
}