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{
"id": "mp-1301551",
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"structure_string": "Na12 Co4 P4 C4 O28\n1.0\n-0.003634 -0.001383 6.714978\n8.927554 -0.251368 -0.004532\n0.518061 10.448557 -0.002385\nNa Co P C O\n12 4 4 4 28\ndirect\n0.250552 0.081505 0.386293 Na\n0.249857 0.081485 0.886022 Na\n0.749539 0.918274 0.115240 Na\n0.750219 0.917491 0.612755 Na\n0.005787 0.269200 0.127324 Na\n0.006366 0.269310 0.626318 Na\n0.494174 0.270471 0.127573 Na\n0.493706 0.268673 0.625831 Na\n0.994123 0.731496 0.374151 Na\n0.993201 0.729817 0.872676 Na\n0.506191 0.730414 0.372766 Na\n0.506657 0.730065 0.874147 Na\n0.750204 0.348140 0.888474 Co\n0.246505 0.647468 0.109969 Co\n0.752677 0.353684 0.390625 Co\n0.253204 0.646990 0.609767 Co\n0.249810 0.415390 0.356534 P\n0.250262 0.415459 0.856630 P\n0.749960 0.585164 0.143052 P\n0.749897 0.584473 0.643855 P\n0.749735 0.062703 0.358233 C\n0.750056 0.061825 0.857738 C\n0.250205 0.938224 0.142291 C\n0.249837 0.937588 0.642286 C\n0.749959 0.124219 0.470308 O\n0.750180 0.121410 0.970526 O\n0.249755 0.876778 0.030220 O\n0.250308 0.876171 0.530130 O\n0.249807 0.082350 0.152271 O\n0.249811 0.081687 0.652120 O\n0.750320 0.918508 0.348535 O\n0.750011 0.918265 0.845150 O\n0.748614 0.149896 0.256636 O\n0.749959 0.152342 0.758051 O\n0.251409 0.850767 0.243780 O\n0.249079 0.850184 0.743759 O\n0.751410 0.434251 0.073451 O\n0.749037 0.432635 0.575289 O\n0.248801 0.567190 0.424979 O\n0.250130 0.566926 0.925561 O\n0.250902 0.446321 0.208553 O\n0.249151 0.446448 0.708718 O\n0.749218 0.553679 0.291095 O\n0.749800 0.553914 0.791691 O\n0.064329 0.317808 0.392646 O\n0.064829 0.318014 0.892716 O\n0.434803 0.318981 0.393967 O\n0.435646 0.318121 0.892435 O\n0.935415 0.683233 0.107634 O\n0.935122 0.680924 0.606103 O\n0.564817 0.681842 0.106364 O\n0.564650 0.681827 0.606763 O\n",
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"formula_full": "Na12 Co4 P4 C4 O28",
"formula_reduced": "Na3CoPCO7",
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"energy": -357.4551493,
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"spacegroup": 6
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{
"id": "mp-1097049",
"created_at": "2022-09-04T14:43:53.118393Z",
"structure_string": "Li4 Mn8 P8 O36\n1.0\n6.300824 0.000000 0.000000\n0.000000 7.531021 0.000000\n0.000000 0.000000 13.900280\nLi Mn P O\n4 8 8 36\ndirect\n0.750000 0.938698 0.779442 Li\n0.750000 0.561302 0.279442 Li\n0.250000 0.438698 0.720558 Li\n0.250000 0.061302 0.220558 Li\n0.750000 0.352845 0.878244 Mn\n0.250000 0.647155 0.121756 Mn\n0.250000 0.852845 0.621756 Mn\n0.750000 0.147155 0.378244 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.366426 0.932872 P\n0.750000 0.633574 0.067128 P\n0.750000 0.866426 0.567128 P\n0.250000 0.133574 0.432872 P\n0.750000 0.393850 0.692952 P\n0.750000 0.106150 0.192952 P\n0.250000 0.893850 0.807048 P\n0.250000 0.606150 0.307048 P\n0.045340 0.595006 0.367754 O\n0.545340 0.404994 0.632246 O\n0.954660 0.095006 0.132246 O\n0.454660 0.904994 0.867754 O\n0.954660 0.404994 0.632246 O\n0.454660 0.595006 0.367754 O\n0.045340 0.904994 0.867754 O\n0.545340 0.095006 0.132246 O\n0.250000 0.315093 0.485146 O\n0.750000 0.684907 0.514854 O\n0.750000 0.815093 0.014854 O\n0.250000 0.184907 0.985146 O\n0.750000 0.129505 0.948159 O\n0.250000 0.870495 0.051841 O\n0.250000 0.629505 0.551841 O\n0.750000 0.370495 0.448159 O\n0.750000 0.219766 0.756119 O\n0.250000 0.780234 0.243881 O\n0.250000 0.719766 0.743881 O\n0.750000 0.280234 0.256119 O\n0.441030 0.125684 0.363059 O\n0.941030 0.874316 0.636941 O\n0.558970 0.625684 0.136941 O\n0.058970 0.374316 0.863059 O\n0.558970 0.874316 0.636941 O\n0.058970 0.125684 0.363059 O\n0.441030 0.374316 0.863059 O\n0.941030 0.625684 0.136941 O\n0.750000 0.478153 0.996724 O\n0.250000 0.036189 0.725025 O\n0.250000 0.463811 0.225025 O\n0.750000 0.536189 0.774975 O\n0.750000 0.021847 0.496724 O\n0.250000 0.978153 0.503276 O\n0.250000 0.521847 0.003276 O\n0.750000 0.963811 0.274975 O\n",
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"elements": [
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"formula_full": "Li4 Mn8 P8 O36",
"formula_reduced": "LiMn2P2O9",
"formula_anonymous": "AB2C2D9",
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"spacegroup": 62
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{
"id": "mp-1037485",
"created_at": "2022-09-04T14:43:53.169852Z",
"structure_string": "Ba1 Mg30 Fe1 O32\n1.0\n8.672308 0.000000 0.000000\n0.000000 8.672308 0.000000\n0.000000 0.000000 8.646168\nBa Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259112 0.000000 0.242753 Mg\n0.259112 0.000000 0.757247 Mg\n0.740888 0.000000 0.242753 Mg\n0.740888 0.000000 0.757247 Mg\n0.250764 0.500000 0.249066 Mg\n0.250764 0.500000 0.750934 Mg\n0.749236 0.500000 0.249066 Mg\n0.749236 0.500000 0.750934 Mg\n0.000000 0.259112 0.242753 Mg\n0.000000 0.259112 0.757247 Mg\n0.500000 0.250764 0.249066 Mg\n0.500000 0.250764 0.750934 Mg\n0.000000 0.740888 0.242753 Mg\n0.000000 0.740888 0.757247 Mg\n0.500000 0.749236 0.249066 Mg\n0.500000 0.749236 0.750934 Mg\n0.250016 0.250016 0.000000 Mg\n0.257449 0.257449 0.500000 Mg\n0.749984 0.250016 0.000000 Mg\n0.742551 0.257449 0.500000 Mg\n0.250016 0.749984 0.000000 Mg\n0.257449 0.742551 0.500000 Mg\n0.749984 0.749984 0.000000 Mg\n0.742551 0.742551 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.261918 0.000000 O\n0.000000 0.278814 0.500000 O\n0.500000 0.252108 0.000000 O\n0.500000 0.255658 0.500000 O\n0.000000 0.738082 0.000000 O\n0.000000 0.721186 0.500000 O\n0.500000 0.747892 0.000000 O\n0.500000 0.744342 0.500000 O\n0.248875 0.248875 0.250672 O\n0.248875 0.248875 0.749328 O\n0.751125 0.248875 0.250672 O\n0.751125 0.248875 0.749328 O\n0.248875 0.751125 0.250672 O\n0.248875 0.751125 0.749328 O\n0.751125 0.751125 0.250672 O\n0.751125 0.751125 0.749328 O\n0.000000 0.000000 0.222368 O\n0.000000 0.000000 0.777632 O\n0.500000 0.000000 0.245506 O\n0.500000 0.000000 0.754494 O\n0.000000 0.500000 0.245506 O\n0.000000 0.500000 0.754494 O\n0.500000 0.500000 0.249016 O\n0.500000 0.500000 0.750984 O\n0.261918 0.000000 0.000000 O\n0.278814 0.000000 0.500000 O\n0.738082 0.000000 0.000000 O\n0.721186 0.000000 0.500000 O\n0.252108 0.500000 0.000000 O\n0.255658 0.500000 0.500000 O\n0.747892 0.500000 0.000000 O\n0.744342 0.500000 0.500000 O\n",
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"volume": 650.2690097007619,
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"formula_full": "Ba1 Mg30 Fe1 O32",
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"spacegroup": 123
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{
"id": "mp-1175530",
"created_at": "2022-09-04T14:43:53.187276Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.939359 0.000000 0.000000\n-0.359792 5.931293 0.000000\n-0.265469 -0.207862 16.195750\nLi Mn Co O\n9 2 5 16\ndirect\n0.997167 0.245212 0.882061 Li\n0.500000 0.500000 0.000000 Li\n0.002833 0.754788 0.117939 Li\n0.501505 0.999397 0.748817 Li\n0.999348 0.750275 0.625200 Li\n0.500000 0.500000 0.500000 Li\n0.000652 0.249725 0.374800 Li\n0.498495 0.000603 0.251183 Li\n0.500000 0.000000 0.000000 Li\n0.996441 0.755394 0.879177 Mn\n0.003559 0.244606 0.120823 Mn\n0.508016 0.497800 0.251061 Co\n0.000200 0.749929 0.375107 Co\n0.500000 0.000000 0.500000 Co\n0.999800 0.250071 0.624893 Co\n0.491984 0.502200 0.748939 Co\n0.476610 0.525834 0.869240 O\n0.004580 0.746215 0.991212 O\n0.481349 0.029870 0.126050 O\n0.027259 0.263016 0.744648 O\n0.527734 0.011759 0.618982 O\n0.027022 0.761647 0.494215 O\n0.525913 0.513028 0.369878 O\n0.032654 0.264773 0.245484 O\n0.518651 0.970130 0.873950 O\n0.995420 0.253785 0.008788 O\n0.523390 0.474166 0.130760 O\n0.967346 0.735227 0.754516 O\n0.474087 0.486972 0.630122 O\n0.972978 0.238353 0.505785 O\n0.472266 0.988241 0.381018 O\n0.972741 0.736984 0.255352 O\n",
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{
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"structure_string": "Al2 Fe1 P2 H18 O18\n1.0\n5.364688 0.000000 0.000000\n2.550088 6.554154 0.000000\n1.561998 1.921561 11.227137\nAl Fe P H O\n2 1 2 18 18\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.594458 0.926680 0.361054 P\n0.405542 0.073320 0.638946 P\n0.654197 0.325304 0.524090 H\n0.345803 0.674696 0.475910 H\n0.711022 0.621387 0.757125 H\n0.288978 0.378613 0.242875 H\n0.391873 0.542625 0.826666 H\n0.608127 0.457375 0.173334 H\n0.742951 0.553351 0.895926 H\n0.257049 0.446649 0.104074 H\n0.956093 0.314682 0.081563 H\n0.043907 0.685318 0.918437 H\n0.683704 0.162363 0.007554 H\n0.316296 0.837637 0.992446 H\n0.485537 0.948328 0.821916 H\n0.514463 0.051672 0.178084 H\n0.729290 0.640550 0.150406 H\n0.270710 0.359450 0.849594 H\n0.945212 0.459236 0.306582 H\n0.054788 0.540764 0.693418 H\n0.774044 0.044797 0.376089 O\n0.225956 0.955203 0.623911 O\n0.676953 0.703230 0.429904 O\n0.323047 0.296770 0.570096 O\n0.630014 0.914731 0.218249 O\n0.369986 0.085269 0.781751 O\n0.706718 0.962832 0.613942 O\n0.293282 0.037168 0.386058 O\n0.850982 0.288073 0.513842 O\n0.149018 0.711927 0.486158 O\n0.609414 0.642630 0.840282 O\n0.390586 0.357370 0.159718 O\n0.068472 0.217622 0.025206 O\n0.931528 0.782378 0.974794 O\n0.894496 0.548724 0.655827 O\n0.105504 0.451276 0.344173 O\n0.777475 0.489952 0.171093 O\n0.222525 0.510048 0.828907 O\n",
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{
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"structure_string": "Ca2 As2 H10 W4 O8\n1.0\n-0.246640 0.000000 -5.843393\n6.007534 0.000000 2.716868\n-2.880447 -10.589312 1.563262\nCa As H W O\n2 2 10 4 8\ndirect\n0.259129 0.591105 0.601613 Ca\n0.157516 0.989492 0.398387 Ca\n0.769285 0.080772 0.619967 As\n0.649318 0.460805 0.380033 As\n0.547952 0.754925 0.344295 H\n0.703657 0.410630 0.655705 H\n0.920647 0.072679 0.228803 H\n0.191844 0.843876 0.771197 H\n0.740079 0.559939 0.087868 H\n0.152211 0.472071 0.912132 H\n0.517237 0.284648 0.838952 H\n0.178284 0.445696 0.161048 H\n0.288996 0.975045 0.013370 H\n0.775626 0.961675 0.986630 H\n0.501639 0.017333 0.888479 W\n0.113161 0.128855 0.111521 W\n0.508272 0.554278 0.933553 W\n0.074720 0.620726 0.066447 W\n0.681935 0.710409 0.325388 O\n0.856547 0.385021 0.674612 O\n0.053942 0.128349 0.578133 O\n0.975810 0.550216 0.421867 O\n0.488615 0.928770 0.499858 O\n0.488757 0.428911 0.500142 O\n0.684709 0.936084 0.735395 O\n0.449313 0.200689 0.264605 O\n",
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{
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"structure_string": "Nd4 Sm2 S8\n1.0\n-4.271680 4.271680 4.275964\n4.271680 -4.271680 4.275964\n4.271680 4.271680 -4.275964\nNd Sm S\n4 2 8\ndirect\n0.499932 0.125000 0.874932 Nd\n0.250068 0.625000 0.125068 Nd\n0.375000 0.500068 0.625068 Nd\n0.875000 0.749932 0.374932 Nd\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.627621 0.878096 0.102799 S\n0.628096 0.877621 0.602799 S\n0.475178 0.372379 0.250475 S\n0.274822 0.025297 0.397201 S\n0.121904 0.224703 0.749525 S\n0.974703 0.371904 0.249525 S\n0.775297 0.524822 0.897201 S\n0.122379 0.725178 0.750475 S\n",
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{
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"structure_string": "Li2 Mg1 Zr1 O4\n1.0\n-2.131183 2.131183 4.521435\n2.131183 -2.131183 4.521435\n2.131183 2.131183 -4.521435\nLi Mg Zr O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n0.767659 0.767659 0.000000 O\n0.013112 0.513112 0.500000 O\n0.486888 0.986888 0.500000 O\n0.232341 0.232341 0.000000 O\n",
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{
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"structure_string": "Ba4 Sr28 Fe24 Co8 O80\n1.0\n-0.027762 0.012774 11.080033\n11.463326 -0.008051 -0.028594\n-5.728910 16.086266 -5.508440\nBa Sr Fe Co O\n4 28 24 8 80\ndirect\n0.308674 0.062931 0.114778 Ba\n0.309727 0.561759 0.113579 Ba\n0.808251 0.061211 0.114240 Ba\n0.056132 0.799771 0.113736 Ba\n0.309328 0.062993 0.608184 Sr\n0.305781 0.564062 0.608885 Sr\n0.802527 0.062276 0.608239 Sr\n0.806797 0.563298 0.109200 Sr\n0.805869 0.564099 0.608919 Sr\n0.198372 0.438014 0.391960 Sr\n0.197954 0.436193 0.889193 Sr\n0.202870 0.937482 0.394471 Sr\n0.199515 0.935755 0.888818 Sr\n0.697116 0.436595 0.391357 Sr\n0.696420 0.435478 0.888468 Sr\n0.695376 0.938681 0.393145 Sr\n0.692153 0.933350 0.888323 Sr\n0.056997 0.295534 0.108726 Sr\n0.055613 0.293963 0.609248 Sr\n0.055326 0.796535 0.609133 Sr\n0.556407 0.297719 0.108125 Sr\n0.556346 0.290843 0.608204 Sr\n0.558495 0.794051 0.109431 Sr\n0.557059 0.798138 0.608884 Sr\n0.448041 0.204805 0.395279 Sr\n0.450262 0.207859 0.888682 Sr\n0.448032 0.707810 0.394615 Sr\n0.447216 0.704367 0.888535 Sr\n0.949549 0.206881 0.393929 Sr\n0.944238 0.205771 0.887638 Sr\n0.949117 0.704317 0.392798 Sr\n0.942390 0.699233 0.888056 Sr\n0.003654 0.998988 0.499285 Fe\n0.004702 0.500779 0.501284 Fe\n0.504869 0.500511 0.501483 Fe\n0.251519 0.246997 0.992132 Fe\n0.255892 0.249553 0.500854 Fe\n0.256473 0.752305 0.501968 Fe\n0.752959 0.248484 0.499688 Fe\n0.752544 0.751062 0.498777 Fe\n0.114889 0.097201 0.258918 Fe\n0.107156 0.089840 0.748065 Fe\n0.106111 0.588955 0.252420 Fe\n0.106715 0.588787 0.747764 Fe\n0.614832 0.095106 0.256009 Fe\n0.606432 0.088825 0.747153 Fe\n0.615074 0.593129 0.255250 Fe\n0.605196 0.587699 0.746204 Fe\n0.360567 0.410208 0.253801 Fe\n0.356364 0.408101 0.746580 Fe\n0.368212 0.913480 0.258543 Fe\n0.356208 0.909100 0.747201 Fe\n0.858648 0.411707 0.251430 Fe\n0.855778 0.407374 0.746761 Fe\n0.859204 0.907242 0.256338 Fe\n0.856421 0.908898 0.747625 Fe\n0.998177 0.994526 0.985266 Co\n0.001128 0.495827 0.996201 Co\n0.500045 0.997591 0.993320 Co\n0.504824 0.999152 0.500013 Co\n0.503620 0.498358 0.995572 Co\n0.252715 0.741495 0.989294 Co\n0.751418 0.253416 0.998562 Co\n0.746825 0.744175 0.991730 Co\n0.125372 0.122803 0.493214 O\n0.124006 0.124040 0.987683 O\n0.124889 0.622414 0.493157 O\n0.129663 0.630322 0.988301 O\n0.623581 0.121181 0.493297 O\n0.632749 0.132187 0.989898 O\n0.625169 0.622278 0.492514 O\n0.628745 0.627446 0.990961 O\n0.127730 0.371890 0.001135 O\n0.132102 0.379510 0.509036 O\n0.114535 0.884777 0.999255 O\n0.133567 0.877380 0.508835 O\n0.629915 0.384977 0.006827 O\n0.633273 0.377954 0.508772 O\n0.623954 0.874390 0.003027 O\n0.631251 0.878949 0.508653 O\n0.377073 0.118504 0.493582 O\n0.375017 0.121635 0.989034 O\n0.374664 0.620450 0.493118 O\n0.379613 0.615037 0.988386 O\n0.875173 0.120346 0.493654 O\n0.881954 0.106361 0.988232 O\n0.875605 0.619544 0.493456 O\n0.870381 0.612026 0.987295 O\n0.380213 0.374257 0.001334 O\n0.383748 0.381980 0.510644 O\n0.369612 0.867786 0.001846 O\n0.384476 0.881317 0.508794 O\n0.874875 0.366253 0.003286 O\n0.883723 0.381962 0.509422 O\n0.866762 0.864451 0.999191 O\n0.883133 0.880873 0.510253 O\n0.084732 0.106817 0.153001 O\n0.082148 0.093297 0.639691 O\n0.074351 0.587032 0.143041 O\n0.080968 0.594649 0.639385 O\n0.583077 0.106305 0.149664 O\n0.577655 0.088378 0.636674 O\n0.589952 0.602207 0.149091 O\n0.580274 0.594374 0.638012 O\n0.440677 0.403579 0.362462 O\n0.441624 0.400630 0.852301 O\n0.445608 0.910159 0.368665 O\n0.439376 0.901030 0.853580 O\n0.942253 0.406426 0.360418 O\n0.939456 0.400627 0.852770 O\n0.941481 0.905797 0.366070 O\n0.938707 0.900472 0.854754 O\n0.334183 0.308077 0.142420 O\n0.329631 0.295242 0.637572 O\n0.342265 0.807222 0.149890 O\n0.329915 0.796561 0.637825 O\n0.834873 0.305482 0.141534 O\n0.829423 0.294252 0.637997 O\n0.829234 0.796300 0.147980 O\n0.829574 0.795983 0.639172 O\n0.196110 0.210649 0.367926 O\n0.191283 0.202819 0.856617 O\n0.192052 0.703942 0.360810 O\n0.190664 0.703127 0.855690 O\n0.699121 0.206877 0.365920 O\n0.689480 0.204056 0.853396 O\n0.697570 0.706562 0.365266 O\n0.687499 0.701988 0.853833 O\n0.447682 0.065280 0.262317 O\n0.433571 0.061181 0.748225 O\n0.446026 0.562658 0.261085 O\n0.432304 0.561159 0.747310 O\n0.945853 0.057136 0.260797 O\n0.933543 0.060740 0.748218 O\n0.932109 0.565842 0.253133 O\n0.933342 0.560339 0.747675 O\n0.185564 0.438301 0.251617 O\n0.183181 0.437747 0.748171 O\n0.199045 0.950517 0.260399 O\n0.183328 0.938130 0.748541 O\n0.685400 0.437765 0.251643 O\n0.682210 0.437183 0.747313 O\n0.686127 0.940783 0.252857 O\n0.683856 0.938399 0.748909 O\n",
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],
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"formula_full": "Ba4 Sr28 Fe24 Co8 O80",
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{
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{
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"structure_string": "K8 Cu8 Cl20 O2\n1.0\n7.522257 7.435947 0.000000\n-7.522257 7.435947 0.000000\n0.000000 2.244513 8.751662\nK Cu Cl O\n8 8 20 2\ndirect\n0.295238 0.442743 0.136280 K\n0.713118 0.969360 0.875876 K\n0.969360 0.713118 0.375876 K\n0.557257 0.704762 0.363720 K\n0.442743 0.295238 0.636280 K\n0.030640 0.286882 0.624124 K\n0.704762 0.557257 0.863720 K\n0.286882 0.030640 0.124124 K\n0.951773 0.231745 0.114752 Cu\n0.048227 0.768255 0.885248 Cu\n0.647005 0.227584 0.127326 Cu\n0.772416 0.352995 0.372674 Cu\n0.227584 0.647005 0.627326 Cu\n0.352995 0.772416 0.872674 Cu\n0.768255 0.048227 0.385248 Cu\n0.231745 0.951773 0.614752 Cu\n0.146176 0.265618 0.958864 Cl\n0.978747 0.021253 0.250000 Cl\n0.734382 0.853824 0.541136 Cl\n0.398712 0.988710 0.776365 Cl\n0.261329 0.494683 0.481320 Cl\n0.011290 0.601288 0.723635 Cl\n0.825804 0.277360 0.918490 Cl\n0.411876 0.588124 0.750000 Cl\n0.494683 0.261329 0.981320 Cl\n0.021253 0.978747 0.750000 Cl\n0.277360 0.825804 0.418490 Cl\n0.988710 0.398712 0.276365 Cl\n0.853824 0.734382 0.041136 Cl\n0.738671 0.505317 0.518680 Cl\n0.601288 0.011290 0.223635 Cl\n0.722640 0.174196 0.581510 Cl\n0.174196 0.722640 0.081510 Cl\n0.588124 0.411876 0.250000 Cl\n0.265618 0.146176 0.458864 Cl\n0.505317 0.738671 0.018680 Cl\n0.219072 0.780928 0.750000 O\n0.780928 0.219072 0.250000 O\n",
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{
"id": "mp-555680",
"created_at": "2022-09-04T14:43:53.218428Z",
"structure_string": "Sb4 Mo4 O4 F36\n1.0\n10.721811 0.000000 0.000000\n0.000000 7.684971 0.000000\n0.000000 7.150835 9.924943\nSb Mo O F\n4 4 4 36\ndirect\n0.517253 0.904608 0.308625 Sb\n0.017253 0.095392 0.191375 Sb\n0.482747 0.095392 0.691375 Sb\n0.982747 0.904608 0.808625 Sb\n0.687164 0.538448 0.835016 Mo\n0.812836 0.538448 0.335016 Mo\n0.187164 0.461552 0.664984 Mo\n0.312836 0.461552 0.164984 Mo\n0.251180 0.708149 0.083346 O\n0.248820 0.708149 0.583346 O\n0.748820 0.291851 0.916654 O\n0.751180 0.291851 0.416654 O\n0.744680 0.666330 0.660310 F\n0.478081 0.982127 0.876562 F\n0.147441 0.907382 0.219244 F\n0.150878 0.314161 0.157136 F\n0.980889 0.779021 0.995525 F\n0.021919 0.982127 0.376562 F\n0.255320 0.333670 0.339690 F\n0.473267 0.513616 0.193753 F\n0.519111 0.779021 0.495525 F\n0.643685 0.551217 0.977833 F\n0.019111 0.220979 0.004475 F\n0.604100 0.298634 0.660643 F\n0.352559 0.907382 0.719244 F\n0.852559 0.092618 0.780756 F\n0.388131 0.109250 0.278463 F\n0.895900 0.298634 0.160643 F\n0.104100 0.701366 0.839357 F\n0.111869 0.109250 0.778463 F\n0.480889 0.220979 0.504475 F\n0.356315 0.448783 0.022167 F\n0.244680 0.333670 0.839690 F\n0.856315 0.551217 0.477833 F\n0.611869 0.890750 0.721537 F\n0.349122 0.314161 0.657136 F\n0.888131 0.890750 0.221537 F\n0.143685 0.448783 0.522167 F\n0.755320 0.666330 0.160310 F\n0.395900 0.701366 0.339357 F\n0.521919 0.017873 0.123438 F\n0.973267 0.486384 0.306247 F\n0.647441 0.092618 0.280756 F\n0.526733 0.486384 0.806247 F\n0.849122 0.685839 0.842864 F\n0.978081 0.017873 0.623438 F\n0.650878 0.685839 0.342864 F\n0.026733 0.513616 0.693753 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sb",
"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Sb",
"density": 3.2869100953729067,
"density_atomic": 0.058695233649743966,
"volume": 817.7836089116477,
"volume_molar": 10.260016675180692,
"formula_full": "Sb4 Mo4 O4 F36",
"formula_reduced": "SbMoOF9",
"formula_anonymous": "ABCD9",
"energy": -270.98352144,
"energy_per_atom": -5.64549003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.79552144,
"band_gap": 3.775,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.941000Z",
"spacegroup": 14
}
]
}