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{
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{
"id": "mp-759693",
"created_at": "2022-09-04T14:41:33.532534Z",
"structure_string": "Li6 Mn2 O4 F2\n1.0\n5.326144 0.000000 0.000000\n0.557068 5.489167 0.000000\n0.386693 2.644233 5.262986\nLi Mn O F\n6 2 4 2\ndirect\n0.919206 0.230102 0.457937 Li\n0.849901 0.814908 0.991192 Li\n0.600924 0.966506 0.308993 Li\n0.399076 0.033494 0.691007 Li\n0.150099 0.185092 0.008808 Li\n0.080794 0.769898 0.542063 Li\n0.622906 0.523293 0.706453 Mn\n0.377094 0.476707 0.293547 Mn\n0.743492 0.881309 0.655513 O\n0.723419 0.584144 0.331802 O\n0.276581 0.415856 0.668198 O\n0.256508 0.118691 0.344487 O\n0.788481 0.173141 0.012129 F\n0.211519 0.826859 0.987871 F\n",
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"spacegroup": 2
},
{
"id": "mp-769646",
"created_at": "2022-09-04T14:45:02.877500Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n7.331302 2.611051 0.000000\n-7.331302 2.611051 0.000000\n0.000000 1.977779 4.870104\nLi Ti Co O\n4 2 4 10\ndirect\n0.102384 0.897616 0.000000 Li\n0.201398 0.798602 0.500000 Li\n0.500238 0.499762 0.000000 Li\n0.797866 0.202134 0.500000 Li\n0.695055 0.304945 0.000000 Ti\n0.998121 0.001879 0.500000 Ti\n0.300096 0.699904 0.000000 Co\n0.395046 0.604954 0.500000 Co\n0.901176 0.098824 0.000000 Co\n0.603554 0.396446 0.500000 Co\n0.150950 0.335583 0.263333 O\n0.041153 0.447880 0.766853 O\n0.352598 0.150902 0.250636 O\n0.552120 0.958847 0.233147 O\n0.664417 0.849050 0.736667 O\n0.228976 0.229351 0.729225 O\n0.476198 0.076295 0.774763 O\n0.770649 0.771024 0.270775 O\n0.923705 0.523802 0.225237 O\n0.849098 0.647402 0.749364 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Co",
"O"
],
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"density_atomic": 0.10726679381984064,
"volume": 186.4509909151465,
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"formula_full": "Li4 Ti2 Co4 O10",
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"updated_at": "2021-11-28T01:36:53.700000Z",
"spacegroup": 5
},
{
"id": "mp-1229017",
"created_at": "2022-09-04T14:44:28.042462Z",
"structure_string": "Bi4 C12 O40\n1.0\n9.261528 0.000000 0.000000\n-2.617112 9.181388 0.000000\n-2.328540 -3.486735 10.448321\nBi C O\n4 12 40\ndirect\n0.900207 0.101418 0.657737 Bi\n0.100760 0.905494 0.345571 Bi\n0.651078 0.234142 0.128371 Bi\n0.329801 0.768865 0.864504 Bi\n0.143971 0.912703 0.682994 C\n0.849741 0.094316 0.320496 C\n0.809356 0.610445 0.233100 C\n0.192982 0.396345 0.769752 C\n0.781479 0.237791 0.895066 C\n0.213787 0.765584 0.106091 C\n0.934783 0.556972 0.306617 C\n0.065462 0.447934 0.697568 C\n0.661252 0.071694 0.844535 C\n0.340710 0.928840 0.160229 C\n0.085074 0.929993 0.803677 C\n0.910280 0.076721 0.199416 C\n0.776510 0.331710 0.994194 O\n0.214721 0.672070 0.005354 O\n0.146731 0.883559 0.891269 O\n0.847567 0.118464 0.110101 O\n0.847368 0.754491 0.246129 O\n0.154364 0.252977 0.759760 O\n0.570571 0.039572 0.913555 O\n0.436054 0.957749 0.094701 O\n0.338761 0.538385 0.513099 O\n0.698745 0.509481 0.561139 O\n0.411589 0.241529 0.030686 O\n0.655022 0.745245 0.988443 O\n0.677876 0.512910 0.170042 O\n0.325950 0.494248 0.828699 O\n0.451807 0.319158 0.262133 O\n0.425378 0.614276 0.622456 O\n0.563404 0.735558 0.356419 O\n0.436754 0.267853 0.646723 O\n0.366858 0.404963 0.241759 O\n0.668084 0.539710 0.663533 O\n0.557934 0.049606 0.500557 O\n0.441870 0.949709 0.502344 O\n0.877527 0.274616 0.833332 O\n0.116566 0.731231 0.167809 O\n0.259481 0.867665 0.684707 O\n0.733601 0.137730 0.318455 O\n0.660629 0.984746 0.741444 O\n0.339834 0.015308 0.263476 O\n0.978579 0.988089 0.810328 O\n0.019747 0.020914 0.196175 O\n0.061113 0.660484 0.381185 O\n0.940332 0.344965 0.622138 O\n0.667399 0.759452 0.454701 O\n0.334299 0.236921 0.545572 O\n0.899088 0.414712 0.289056 O\n0.096653 0.590958 0.715903 O\n0.069610 0.946970 0.591565 O\n0.925637 0.060368 0.411672 O\n0.277434 0.369609 0.127565 O\n0.746532 0.703784 0.934997 O\n",
"nsites": 56,
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"elements": [
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"density": 3.0278446600837547,
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"volume": 888.4592057748823,
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"formula_full": "Bi4 C12 O40",
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"energy": -366.87691172,
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"updated_at": "2021-11-28T01:36:43.032000Z",
"spacegroup": 1
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{
"id": "mp-744404",
"created_at": "2022-09-04T14:42:49.658728Z",
"structure_string": "K4 Fe2 H8 S4 O20\n1.0\n6.762932 0.000000 0.000000\n2.601443 7.252122 0.000000\n2.917564 2.554702 10.126568\nK Fe H S O\n4 2 8 4 20\ndirect\n0.296905 0.254411 0.918150 K\n0.254356 0.746372 0.581171 K\n0.741927 0.747531 0.085188 K\n0.782321 0.200711 0.421847 K\n0.771858 0.569544 0.748641 Fe\n0.262730 0.452982 0.246919 Fe\n0.743788 0.215474 0.868817 H\n0.851890 0.205945 0.719444 H\n0.906121 0.791903 0.797912 H\n0.137040 0.362520 0.681725 H\n0.274383 0.795707 0.143009 H\n0.138470 0.783990 0.294050 H\n0.135712 0.165869 0.207228 H\n0.350555 0.072884 0.273387 H\n0.282604 0.711977 0.930076 S\n0.275309 0.189739 0.560479 S\n0.767994 0.269708 0.082342 S\n0.786998 0.706249 0.415411 S\n0.223482 0.553757 0.043975 O\n0.090057 0.830881 0.874134 O\n0.371235 0.826092 0.977764 O\n0.444004 0.619104 0.826520 O\n0.081399 0.472409 0.721016 O\n0.082979 0.137448 0.560024 O\n0.462745 0.027639 0.589152 O\n0.334436 0.340546 0.441974 O\n0.740270 0.285102 0.773761 O\n0.788739 0.801600 0.756619 O\n0.814017 0.434314 0.973841 O\n0.969307 0.147668 0.131594 O\n0.680884 0.155011 0.032971 O\n0.610498 0.341892 0.194715 O\n0.907537 0.558436 0.337326 O\n0.930836 0.818599 0.412009 O\n0.594496 0.826979 0.359538 O\n0.717904 0.605721 0.557404 O\n0.274332 0.725313 0.237512 O\n0.226996 0.184330 0.259149 O\n",
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"elements": [
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],
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"density": 2.4219321265801335,
"density_atomic": 0.07651052659990916,
"volume": 496.66368392300564,
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"formula_full": "K4 Fe2 H8 S4 O20",
"formula_reduced": "K2FeH4(SO5)2",
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"energy": -230.23183059,
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"spacegroup": 1
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{
"id": "mp-775256",
"created_at": "2022-09-04T14:42:08.202434Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n4.867333 0.000000 0.000000\n2.272828 6.677894 0.000000\n0.119285 0.146058 16.585793\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.174104 0.325908 0.931215 Li\n0.176428 0.325389 0.430800 Li\n0.823479 0.675481 0.180113 Li\n0.822471 0.674422 0.680646 Li\n0.784226 0.731404 0.999781 Mn\n0.216176 0.273686 0.249820 V\n0.213814 0.271009 0.749725 V\n0.783863 0.728413 0.499843 V\n0.402202 0.478021 0.088660 P\n0.399864 0.477289 0.589909 P\n0.213316 0.914341 0.391876 P\n0.213364 0.911580 0.892339 P\n0.790042 0.086728 0.143496 P\n0.787562 0.085604 0.642282 P\n0.601241 0.517314 0.840256 P\n0.600364 0.522746 0.340265 P\n0.049611 0.153575 0.163095 O\n0.049832 0.148661 0.662424 O\n0.132757 0.115637 0.348207 O\n0.131130 0.111839 0.847553 O\n0.189455 0.517810 0.017732 O\n0.186760 0.517944 0.519065 O\n0.246746 0.493143 0.671537 O\n0.250196 0.494568 0.170816 O\n0.396625 0.395845 0.338810 O\n0.392248 0.394154 0.837352 O\n0.600532 0.086779 0.218175 O\n0.600252 0.083466 0.717036 O\n0.598531 0.247218 0.076630 O\n0.596349 0.247164 0.576349 O\n0.405497 0.754019 0.326527 O\n0.405168 0.750689 0.827789 O\n0.397458 0.915566 0.466632 O\n0.395759 0.916047 0.967121 O\n0.603023 0.604750 0.588600 O\n0.603888 0.608314 0.087626 O\n0.752167 0.505843 0.421800 O\n0.754266 0.494360 0.920931 O\n0.811734 0.481930 0.768127 O\n0.814181 0.483773 0.269121 O\n0.874576 0.885435 0.102043 O\n0.867409 0.885936 0.598669 O\n0.949692 0.851489 0.412029 O\n0.941644 0.854709 0.912758 O\n",
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{
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"created_at": "2022-09-04T14:40:58.393139Z",
"structure_string": "La3 Sm1 V2 Cr2 O12\n1.0\n3.909080 0.000000 0.000000\n0.000000 7.883299 0.000000\n0.000000 0.000000 7.885507\nLa Sm V Cr O\n3 1 2 2 12\ndirect\n0.500000 0.250549 0.500000 La\n0.500000 0.746078 0.500000 La\n0.500000 0.749050 0.000000 La\n0.500000 0.254620 0.000000 Sm\n0.000000 0.001088 0.750857 V\n0.000000 0.001088 0.249143 V\n0.000000 0.499406 0.750739 Cr\n0.000000 0.499406 0.249261 Cr\n0.000000 0.997032 0.500000 O\n0.000000 0.498876 0.500000 O\n0.000000 0.007350 0.000000 O\n0.000000 0.496527 0.000000 O\n0.000000 0.252861 0.755416 O\n0.000000 0.747445 0.749000 O\n0.000000 0.252861 0.244584 O\n0.000000 0.747445 0.251000 O\n0.500000 0.001673 0.751701 O\n0.500000 0.497485 0.752500 O\n0.500000 0.001673 0.248299 O\n0.500000 0.497485 0.247500 O\n",
"nsites": 20,
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"spacegroup": 25
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{
"id": "mp-1104783",
"created_at": "2022-09-04T14:46:59.075330Z",
"structure_string": "Mn2 Al4 S8\n1.0\n0.000000 5.079095 5.079095\n5.079095 0.000000 5.079095\n5.079095 5.079095 0.000000\nMn Al S\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.843193 0.385602 0.385602 S\n0.385602 0.843193 0.385602 S\n0.385602 0.385602 0.843193 S\n0.385602 0.385602 0.385602 S\n0.406807 0.864398 0.864398 S\n0.864398 0.406807 0.864398 S\n0.864398 0.864398 0.406807 S\n0.864398 0.864398 0.864398 S\n",
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"volume": 262.0529202103995,
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"formula_full": "Mn2 Al4 S8",
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"energy": -83.70532032,
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"spacegroup": 227
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{
"id": "mp-1180660",
"created_at": "2022-09-04T14:39:29.742909Z",
"structure_string": "Mn2 B8 O32\n1.0\n7.522928 0.000000 0.000000\n-2.398544 8.138144 0.000000\n-1.548812 -2.054707 10.967972\nMn B O\n2 8 32\ndirect\n0.657914 0.888939 0.809670 Mn\n0.342086 0.111061 0.190330 Mn\n0.016848 0.221495 0.599046 B\n0.983152 0.778505 0.400954 B\n0.185457 0.466527 0.901648 B\n0.814543 0.533473 0.098352 B\n0.298179 0.297796 0.756901 B\n0.701821 0.702204 0.243099 B\n0.989365 0.179531 0.807165 B\n0.010635 0.820469 0.192835 B\n0.940753 0.189422 0.477871 O\n0.059247 0.810578 0.522129 O\n0.208950 0.304129 0.636043 O\n0.791050 0.695871 0.363957 O\n0.332907 0.446543 0.845394 O\n0.667093 0.553457 0.154606 O\n0.217607 0.621286 0.970980 O\n0.782393 0.378714 0.029020 O\n0.018016 0.339958 0.884734 O\n0.981984 0.660042 0.115266 O\n0.879669 0.043629 0.860236 O\n0.120331 0.956371 0.139764 O\n0.900657 0.173715 0.680586 O\n0.099343 0.826285 0.319414 O\n0.506710 0.295392 0.758250 O\n0.493290 0.704608 0.241750 O\n0.178192 0.152311 0.799516 O\n0.821808 0.847689 0.200484 O\n0.552259 0.824612 0.443748 O\n0.447741 0.175388 0.556252 O\n0.590814 0.609465 0.642522 O\n0.409186 0.390535 0.357478 O\n0.599215 0.793284 0.916864 O\n0.400785 0.206716 0.083136 O\n0.728693 0.734826 0.699040 O\n0.271307 0.265174 0.300960 O\n0.507690 0.949883 0.730446 O\n0.492310 0.050117 0.269554 O\n0.565806 0.270199 0.643427 O\n0.434194 0.729801 0.356573 O\n0.871577 0.051316 0.117083 O\n0.128423 0.948684 0.882917 O\n",
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{
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{
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{
"id": "mp-1305869",
"created_at": "2022-09-04T14:45:40.874772Z",
"structure_string": "V6 O8 F4\n1.0\n-0.006558 4.677382 0.019039\n-0.087853 0.037293 9.181453\n4.704711 -0.006796 -0.045470\nV O F\n6 8 4\ndirect\n0.998787 0.000677 0.997080 V\n0.500145 0.500300 0.498627 V\n0.531222 0.845281 0.458150 V\n0.976519 0.346126 0.964457 V\n0.031411 0.658379 0.024056 V\n0.475503 0.162042 0.532727 V\n0.808523 0.486472 0.194221 O\n0.303056 0.995660 0.307267 O\n0.689480 0.993721 0.705239 O\n0.193588 0.496815 0.796377 O\n0.809449 0.830778 0.198026 O\n0.322936 0.671852 0.313805 O\n0.687551 0.332943 0.688684 O\n0.172409 0.174696 0.822689 O\n0.781419 0.170444 0.203002 F\n0.288466 0.331569 0.296076 F\n0.711780 0.673429 0.703017 F\n0.217756 0.828817 0.796502 F\n",
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"formula_full": "V6 O8 F4",
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{
"id": "mp-1175080",
"created_at": "2022-09-04T14:41:11.299382Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.982544 0.000000 0.000000\n-1.073789 7.718257 0.000000\n-0.245417 -3.717781 9.405938\nLi Mn Co O\n7 2 3 12\ndirect\n0.174437 0.338979 0.926261 Li\n0.832619 0.665945 0.580737 Li\n0.509320 0.011247 0.251709 Li\n0.822495 0.665005 0.088650 Li\n0.495414 0.997177 0.747581 Li\n0.166800 0.329739 0.403110 Li\n0.650812 0.328257 0.172694 Li\n0.998849 0.010153 0.005905 Mn\n0.677579 0.329781 0.666326 Mn\n0.319534 0.653973 0.326641 Co\n0.343300 0.667160 0.829927 Co\n0.996317 0.996011 0.497193 Co\n0.546702 0.145752 0.963103 O\n0.297158 0.503012 0.635328 O\n0.942245 0.830005 0.305078 O\n0.262679 0.523088 0.144035 O\n0.910246 0.832002 0.802482 O\n0.612616 0.163275 0.467202 O\n0.778320 0.503243 0.868819 O\n0.383288 0.830259 0.523142 O\n0.068686 0.152534 0.194626 O\n0.438763 0.848748 0.030223 O\n0.051524 0.159454 0.696828 O\n0.720298 0.515202 0.372399 O\n",
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]
}