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{
"id": "mp-1211618",
"created_at": "2022-09-04T14:41:01.311010Z",
"structure_string": "K4 Sm4 S8 O32\n1.0\n7.246822 0.000000 0.000000\n0.000000 8.736339 0.000000\n0.000000 0.408964 10.649388\nK Sm S O\n4 4 8 32\ndirect\n0.349540 0.437365 0.842319 K\n0.650460 0.562635 0.157681 K\n0.849540 0.562635 0.657681 K\n0.150460 0.437365 0.342319 K\n0.168869 0.944259 0.848982 Sm\n0.831131 0.055741 0.151018 Sm\n0.668869 0.055741 0.651018 Sm\n0.331131 0.944259 0.348982 Sm\n0.166465 0.181159 0.609636 S\n0.833535 0.818841 0.390364 S\n0.666465 0.818841 0.890364 S\n0.333535 0.181159 0.109636 S\n0.343426 0.728939 0.589042 S\n0.656574 0.271061 0.410958 S\n0.843426 0.271061 0.910958 S\n0.156574 0.728939 0.089042 S\n0.817720 0.874413 0.519321 O\n0.182280 0.125587 0.480679 O\n0.317720 0.125587 0.980679 O\n0.682280 0.874413 0.019321 O\n0.511457 0.906360 0.823542 O\n0.488543 0.093640 0.176458 O\n0.011457 0.093640 0.676458 O\n0.988543 0.906360 0.323542 O\n0.139648 0.346135 0.608083 O\n0.860352 0.653865 0.391917 O\n0.639648 0.653865 0.891917 O\n0.360352 0.346135 0.108083 O\n0.246910 0.702687 0.965315 O\n0.753090 0.297313 0.034685 O\n0.746910 0.297313 0.534685 O\n0.253090 0.702687 0.465315 O\n0.445388 0.878811 0.561302 O\n0.554612 0.121189 0.438698 O\n0.945388 0.121189 0.938698 O\n0.054612 0.878811 0.061302 O\n0.468753 0.607016 0.629184 O\n0.531247 0.392984 0.370816 O\n0.968753 0.392984 0.870816 O\n0.031247 0.607016 0.129184 O\n0.832886 0.863784 0.809462 O\n0.167114 0.136216 0.190538 O\n0.332886 0.136216 0.690538 O\n0.667114 0.863784 0.309462 O\n0.199705 0.755851 0.686763 O\n0.800295 0.244149 0.313237 O\n0.699705 0.244149 0.813237 O\n0.300295 0.755851 0.186763 O\n",
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"formula_full": "K4 Sm4 S8 O32",
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"spacegroup": 14
},
{
"id": "mp-849742",
"created_at": "2022-09-04T14:47:59.014789Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.221719 0.000000 0.000000\n-2.531934 4.602480 0.000000\n-0.057434 -0.193914 20.134665\nLi Fe B O\n2 8 8 24\ndirect\n0.672299 0.654116 0.322460 Li\n0.342450 0.348849 0.453548 Li\n0.004677 0.674085 0.189367 Fe\n0.000424 0.673525 0.689899 Fe\n0.326328 0.997784 0.063986 Fe\n0.325488 0.992051 0.564801 Fe\n0.681472 0.006553 0.438713 Fe\n0.676203 0.006776 0.938694 Fe\n0.008407 0.321377 0.312075 Fe\n0.995741 0.326745 0.814510 Fe\n0.998782 0.343369 0.063541 B\n0.998171 0.333886 0.563516 B\n0.666577 0.004748 0.188931 B\n0.658200 0.005044 0.688909 B\n0.344838 0.999705 0.314351 B\n0.337135 0.996254 0.814043 B\n0.002705 0.664330 0.438762 B\n0.004909 0.664626 0.938255 B\n0.886316 0.274820 0.208798 O\n0.872756 0.269794 0.715588 O\n0.732364 0.129224 0.036570 O\n0.009773 0.601040 0.086356 O\n0.727602 0.111395 0.544611 O\n0.020147 0.594058 0.588269 O\n0.402884 0.980961 0.164637 O\n0.739738 0.660024 0.430504 O\n0.397673 0.992899 0.666181 O\n0.771456 0.708737 0.935634 O\n0.698720 0.763777 0.194525 O\n0.702863 0.772552 0.685698 O\n0.350055 0.261217 0.318636 O\n0.293349 0.228869 0.815714 O\n0.231263 0.296957 0.066220 O\n0.590379 0.978280 0.332736 O\n0.243923 0.306034 0.555564 O\n0.595430 0.010069 0.838080 O\n0.028567 0.421117 0.422673 O\n0.990879 0.406996 0.913976 O\n0.251173 0.916225 0.462887 O\n0.270978 0.875879 0.965087 O\n0.090613 0.747870 0.292185 O\n0.123941 0.729976 0.787477 O\n",
"nsites": 42,
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"elements": [
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"density": 3.1952355911149897,
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"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
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{
"id": "mp-1350284",
"created_at": "2022-09-04T14:47:10.823080Z",
"structure_string": "Mn2 Fe8 Bi10 O30\n1.0\n-5.647012 0.000000 0.000000\n2.822856 4.964079 0.000000\n-0.105838 -2.868414 -23.073343\nMn Fe Bi O\n2 8 10 30\ndirect\n0.008480 0.873906 0.143389 Mn\n0.405957 0.463704 0.344527 Mn\n0.813036 0.082116 0.544961 Fe\n0.211369 0.679070 0.744961 Fe\n0.611063 0.280679 0.944647 Fe\n0.113979 0.781116 0.444382 Fe\n0.513653 0.380588 0.644997 Fe\n0.913048 0.980044 0.844449 Fe\n0.308445 0.577913 0.043924 Fe\n0.718225 0.185501 0.246174 Fe\n0.103968 0.898007 0.298771 Bi\n0.503910 0.505371 0.500647 Bi\n0.902572 0.103172 0.700754 Bi\n0.301722 0.703061 0.900138 Bi\n0.701714 0.304672 0.101610 Bi\n0.996584 0.000818 0.000098 Bi\n0.409460 0.615762 0.200922 Bi\n0.802901 0.201176 0.400315 Bi\n0.202970 0.805213 0.601066 Bi\n0.601151 0.403171 0.800393 Bi\n0.609964 0.778055 0.292616 O\n0.012640 0.393244 0.486609 O\n0.415540 0.991714 0.687051 O\n0.815720 0.592793 0.886731 O\n0.210490 0.188997 0.087849 O\n0.320013 0.957759 0.212050 O\n0.703350 0.554833 0.406769 O\n0.106142 0.149918 0.607816 O\n0.506531 0.750382 0.807304 O\n0.902288 0.348579 0.008039 O\n0.200557 0.612769 0.377082 O\n0.595451 0.215289 0.577854 O\n0.995240 0.814792 0.777229 O\n0.388805 0.410427 0.976255 O\n0.800978 0.015342 0.178036 O\n0.107356 0.316848 0.282003 O\n0.495448 0.912516 0.477583 O\n0.896468 0.514239 0.677689 O\n0.296204 0.113788 0.876412 O\n0.684156 0.704420 0.073325 O\n0.547640 0.258742 0.312053 O\n0.951738 0.848778 0.507475 O\n0.350315 0.448145 0.707677 O\n0.752918 0.050241 0.907437 O\n0.157380 0.655508 0.107731 O\n0.170950 0.100280 0.389799 O\n0.562608 0.692065 0.587468 O\n0.962934 0.292317 0.787059 O\n0.359390 0.890110 0.986159 O\n0.775779 0.514849 0.185315 O\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "Bi-Fe-Mn-O",
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"volume": 646.7968813328791,
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"formula_full": "Mn2 Fe8 Bi10 O30",
"formula_reduced": "MnFe4(BiO3)5",
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"energy": -337.26222987999995,
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"spacegroup": 1
},
{
"id": "mp-768693",
"created_at": "2022-09-04T14:47:18.960072Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236605 0.000000 0.000000\n0.000000 9.412832 0.000000\n0.000000 4.833573 8.954425\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.032963 0.261939 0.743982 Li\n0.467037 0.261939 0.243982 Li\n0.532963 0.738061 0.756018 Li\n0.967037 0.738061 0.256018 Li\n0.746062 0.327495 0.938349 Mn\n0.753938 0.327495 0.438349 Mn\n0.246062 0.672505 0.561651 Mn\n0.253938 0.672505 0.061651 Mn\n0.254198 0.425178 0.926172 P\n0.245802 0.425178 0.426172 P\n0.754198 0.574822 0.573828 P\n0.745802 0.574822 0.073828 P\n0.746391 0.047221 0.621767 C\n0.753609 0.047221 0.121767 C\n0.246391 0.952779 0.878233 C\n0.253609 0.952779 0.378233 C\n0.761208 0.101841 0.976081 O\n0.738792 0.101841 0.476081 O\n0.236517 0.095651 0.782107 O\n0.763968 0.170393 0.651179 O\n0.263483 0.095651 0.282107 O\n0.736032 0.170393 0.151179 O\n0.056872 0.323900 0.930925 O\n0.442543 0.311687 0.941636 O\n0.057457 0.311687 0.441636 O\n0.443128 0.323900 0.430925 O\n0.767306 0.414128 0.720770 O\n0.238209 0.465055 0.558398 O\n0.732694 0.414128 0.220770 O\n0.261791 0.465055 0.058398 O\n0.738209 0.534945 0.941602 O\n0.267306 0.585872 0.779230 O\n0.761791 0.534945 0.441602 O\n0.232694 0.585872 0.279230 O\n0.942543 0.688313 0.558364 O\n0.556872 0.676100 0.569075 O\n0.557457 0.688313 0.058364 O\n0.943128 0.676100 0.069075 O\n0.263968 0.829607 0.848821 O\n0.736517 0.904349 0.717893 O\n0.236032 0.829607 0.348821 O\n0.763483 0.904349 0.217893 O\n0.261208 0.898159 0.523919 O\n0.238792 0.898159 0.023919 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
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{
"id": "mp-1197277",
"created_at": "2022-09-04T14:39:57.948679Z",
"structure_string": "Cs4 U4 Se8 O32\n1.0\n10.402928 0.000000 0.000000\n0.000000 8.886935 0.000000\n0.000000 8.656095 10.646043\nCs U Se O\n4 4 8 32\ndirect\n0.448518 0.428879 0.714151 Cs\n0.051482 0.428879 0.214151 Cs\n0.551482 0.571121 0.285849 Cs\n0.948518 0.571121 0.785849 Cs\n0.207866 0.074932 0.122053 U\n0.292134 0.074932 0.622053 U\n0.792134 0.925068 0.877947 U\n0.707866 0.925068 0.377947 U\n0.548780 0.253497 0.056992 Se\n0.951220 0.253497 0.556992 Se\n0.451220 0.746503 0.943008 Se\n0.048780 0.746503 0.443008 Se\n0.872736 0.978597 0.117652 Se\n0.627264 0.978597 0.617652 Se\n0.127264 0.021403 0.882348 Se\n0.372736 0.021403 0.382348 Se\n0.292603 0.844335 0.208507 O\n0.207397 0.844335 0.708507 O\n0.707397 0.155665 0.791493 O\n0.792603 0.155665 0.291493 O\n0.113822 0.296953 0.046745 O\n0.386178 0.296953 0.546745 O\n0.886178 0.703047 0.953255 O\n0.613822 0.703047 0.453255 O\n0.324091 0.159305 0.227116 O\n0.175909 0.159305 0.727116 O\n0.675909 0.840695 0.772884 O\n0.824091 0.840695 0.272884 O\n0.407287 0.239154 0.000058 O\n0.092713 0.239154 0.500058 O\n0.592713 0.760846 0.999942 O\n0.907287 0.760846 0.499942 O\n0.031158 0.897499 0.141446 O\n0.468842 0.897499 0.641446 O\n0.968842 0.102501 0.858554 O\n0.531158 0.102501 0.358554 O\n0.091290 0.974372 0.313922 O\n0.408710 0.974372 0.813922 O\n0.908710 0.025628 0.686078 O\n0.591290 0.025628 0.186078 O\n0.200294 0.145313 0.925651 O\n0.299706 0.145313 0.425651 O\n0.799706 0.854687 0.074349 O\n0.700294 0.854687 0.574349 O\n0.659575 0.342677 0.944707 O\n0.840425 0.342677 0.444707 O\n0.340425 0.657323 0.055293 O\n0.159575 0.657323 0.555293 O\n",
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"formula_full": "Cs4 U4 Se8 O32",
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{
"id": "mp-1099778",
"created_at": "2022-09-04T14:47:32.053353Z",
"structure_string": "Ba1 Sr7 Ti8 O24\n1.0\n7.916095 0.000000 0.000000\n0.000000 7.916095 0.000000\n0.000000 0.000000 7.916095\nBa Sr Ti O\n1 7 8 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.248726 0.751274 0.248726 Ti\n0.248726 0.751274 0.751274 Ti\n0.248726 0.248726 0.248726 Ti\n0.248726 0.248726 0.751274 Ti\n0.751274 0.751274 0.248726 Ti\n0.751274 0.751274 0.751274 Ti\n0.751274 0.248726 0.248726 Ti\n0.751274 0.248726 0.751274 Ti\n0.500000 0.753680 0.246320 O\n0.500000 0.753680 0.753680 O\n0.500000 0.246320 0.246320 O\n0.500000 0.246320 0.753680 O\n0.000000 0.750922 0.249078 O\n0.000000 0.750922 0.750922 O\n0.000000 0.249078 0.249078 O\n0.000000 0.249078 0.750922 O\n0.249078 0.000000 0.249078 O\n0.249078 0.000000 0.750922 O\n0.246320 0.500000 0.246320 O\n0.246320 0.500000 0.753680 O\n0.750922 0.000000 0.249078 O\n0.750922 0.000000 0.750922 O\n0.753680 0.500000 0.246320 O\n0.753680 0.500000 0.753680 O\n0.246320 0.753680 0.500000 O\n0.249078 0.750922 0.000000 O\n0.246320 0.246320 0.500000 O\n0.249078 0.249078 0.000000 O\n0.753680 0.753680 0.500000 O\n0.750922 0.750922 0.000000 O\n0.753680 0.246320 0.500000 O\n0.750922 0.249078 0.000000 O\n",
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{
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