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{
"id": "mp-1234065",
"created_at": "2022-09-04T14:47:36.505533Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n11.152826 0.440088 0.000000\n-5.213734 9.396207 0.000000\n0.000000 0.000000 7.786222\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.663274 0.334682 0.502255 Ba\n0.262647 0.639084 0.520207 Ba\n0.990341 0.245636 0.250000 Ba\n0.262647 0.639084 0.979793 Ba\n0.793805 0.751866 0.250000 Ba\n0.278261 0.987041 0.250000 Ba\n0.711745 0.984895 0.750000 Ba\n0.980547 0.752881 0.750000 Ba\n0.663274 0.334682 0.997745 Ba\n0.253896 0.251805 0.750000 Ba\n0.488075 0.719802 0.250000 Mg\n0.970024 0.570226 0.250000 As\n0.561691 0.616605 0.750000 As\n0.347837 0.953618 0.750000 As\n0.417842 0.385903 0.250000 As\n0.001863 0.383165 0.750000 As\n0.662602 0.057063 0.250000 As\n0.991662 0.000875 0.997414 Cl\n0.991662 0.000875 0.502586 Cl\n0.611818 0.721935 0.932035 O\n0.363024 0.515897 0.250000 O\n0.364303 0.281003 0.428326 O\n0.386939 0.528794 0.750000 O\n0.076294 0.349827 0.572367 O\n0.631520 0.501699 0.750000 O\n0.829825 0.302083 0.750000 O\n0.060714 0.562758 0.750000 O\n0.591889 0.473156 0.250000 O\n0.751199 0.125223 0.063800 O\n0.076294 0.349827 0.927633 O\n0.847219 0.393089 0.250000 O\n0.436687 0.856679 0.750000 O\n0.914766 0.635909 0.070123 O\n0.914766 0.635909 0.429877 O\n0.452326 0.130296 0.750000 O\n0.364303 0.281003 0.071674 O\n0.751199 0.125223 0.436200 O\n0.346248 0.774395 0.250000 O\n0.238827 0.896299 0.923394 O\n0.645371 0.889477 0.250000 O\n0.238827 0.896299 0.576606 O\n0.611818 0.721935 0.567965 O\n0.537630 0.110244 0.250000 O\n",
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"formula_full": "Ba10 Mg1 As6 Cl2 O24",
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"updated_at": "2021-11-28T01:38:13.780000Z",
"spacegroup": 6
},
{
"id": "mp-1220642",
"created_at": "2022-09-04T14:47:35.807005Z",
"structure_string": "Nb5 Cr3 Se20\n1.0\n0.000000 -3.535647 0.000000\n-8.657523 0.000000 4.067906\n-8.574658 0.000000 -17.016503\nNb Cr Se\n5 3 20\ndirect\n0.750000 0.405916 0.316832 Nb\n0.750000 0.905101 0.818784 Nb\n0.250000 0.096214 0.180252 Nb\n0.250000 0.597523 0.680693 Nb\n0.250000 0.097364 0.457266 Nb\n0.250000 0.617993 0.945330 Cr\n0.750000 0.382450 0.053836 Cr\n0.750000 0.891843 0.552225 Cr\n0.250000 0.577601 0.377085 Se\n0.250000 0.073299 0.880408 Se\n0.750000 0.926325 0.119489 Se\n0.750000 0.427540 0.620132 Se\n0.250000 0.197426 0.316690 Se\n0.250000 0.697984 0.815799 Se\n0.750000 0.303617 0.182444 Se\n0.750000 0.804631 0.681065 Se\n0.250000 0.578566 0.252929 Se\n0.250000 0.078126 0.755772 Se\n0.750000 0.925115 0.244204 Se\n0.750000 0.425003 0.744680 Se\n0.750000 0.304277 0.453949 Se\n0.750000 0.805950 0.954967 Se\n0.250000 0.194482 0.044197 Se\n0.250000 0.704921 0.544778 Se\n0.750000 0.915451 0.420292 Se\n0.750000 0.436207 0.925951 Se\n0.250000 0.563700 0.073201 Se\n0.250000 0.065374 0.586750 Se\n",
"nsites": 28,
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"elements": [
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"Cr",
"Se"
],
"chemical_system": "Cr-Nb-Se",
"density": 5.6701597073719086,
"density_atomic": 0.04346470961332635,
"volume": 644.2007837874788,
"volume_molar": 13.855242134537583,
"formula_full": "Nb5 Cr3 Se20",
"formula_reduced": "Nb5Cr3Se20",
"formula_anonymous": "A3B5C20",
"energy": -175.99382749,
"energy_per_atom": -6.285493838928572,
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"energy_uncorrected": -166.55382749,
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"updated_at": "2021-11-28T01:38:16.795000Z",
"spacegroup": 6
},
{
"id": "mp-1221992",
"created_at": "2022-09-04T14:47:35.389758Z",
"structure_string": "Mn4 Fe8 P12 O48\n1.0\n17.816997 0.000000 0.000000\n0.000000 4.870055 0.000000\n0.000000 0.063842 9.889008\nMn Fe P O\n4 8 12 48\ndirect\n0.500000 0.573661 0.781821 Mn\n0.833378 0.573010 0.781838 Mn\n0.166622 0.573010 0.781838 Mn\n0.500000 0.924499 0.282566 Mn\n0.833356 0.949796 0.274813 Fe\n0.166644 0.949796 0.274813 Fe\n0.666170 0.450159 0.224434 Fe\n0.000000 0.451921 0.225621 Fe\n0.333830 0.450159 0.224434 Fe\n0.666882 0.053009 0.722976 Fe\n0.000000 0.052969 0.722926 Fe\n0.333118 0.053009 0.722976 Fe\n0.500000 0.098405 0.595843 P\n0.833401 0.099847 0.596704 P\n0.166599 0.099847 0.596704 P\n0.500000 0.402819 0.096320 P\n0.833296 0.401445 0.094006 P\n0.166704 0.401445 0.094006 P\n0.667658 0.898600 0.405912 P\n0.000000 0.898015 0.405596 P\n0.332342 0.898600 0.405912 P\n0.666664 0.599225 0.905649 P\n0.000000 0.598899 0.905701 P\n0.333336 0.599225 0.905649 P\n0.500000 0.783588 0.618694 O\n0.833338 0.784769 0.619797 O\n0.166662 0.784769 0.619797 O\n0.500000 0.716973 0.119113 O\n0.833383 0.709890 0.118447 O\n0.166617 0.709890 0.118447 O\n0.666712 0.207376 0.379637 O\n0.000000 0.207534 0.379411 O\n0.333288 0.207376 0.379637 O\n0.666500 0.291624 0.880111 O\n0.000000 0.291390 0.880359 O\n0.333500 0.291624 0.880111 O\n0.431506 0.240085 0.665553 O\n0.764823 0.240469 0.667229 O\n0.098114 0.240539 0.667294 O\n0.568577 0.259943 0.166230 O\n0.900920 0.252232 0.166833 O\n0.234273 0.252177 0.166833 O\n0.600470 0.747915 0.331818 O\n0.932413 0.751822 0.331356 O\n0.265126 0.752238 0.331590 O\n0.733559 0.751664 0.831904 O\n0.066918 0.751703 0.832278 O\n0.400314 0.751735 0.831921 O\n0.734874 0.752238 0.331590 O\n0.067587 0.751822 0.331356 O\n0.399530 0.747915 0.331818 O\n0.599686 0.751735 0.831921 O\n0.933082 0.751703 0.832278 O\n0.266441 0.751664 0.831904 O\n0.568494 0.240085 0.665553 O\n0.901886 0.240539 0.667294 O\n0.235177 0.240469 0.667229 O\n0.431423 0.259943 0.166230 O\n0.765727 0.252177 0.166833 O\n0.099080 0.252232 0.166833 O\n0.500000 0.350590 0.942322 O\n0.833308 0.342456 0.940904 O\n0.166692 0.342456 0.940904 O\n0.500000 0.150118 0.441311 O\n0.833351 0.151307 0.443325 O\n0.166649 0.151307 0.443325 O\n0.667163 0.659943 0.057051 O\n0.000000 0.658119 0.057484 O\n0.332837 0.659943 0.057051 O\n0.666700 0.836809 0.557429 O\n0.000000 0.836926 0.557163 O\n0.333300 0.836809 0.557429 O\n",
"nsites": 72,
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"elements": [
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"Fe",
"P",
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],
"chemical_system": "Fe-Mn-O-P",
"density": 3.4953145594352026,
"density_atomic": 0.0839095506514466,
"volume": 858.066804565336,
"volume_molar": 7.1769431646887005,
"formula_full": "Mn4 Fe8 P12 O48",
"formula_reduced": "MnFe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -576.57358714,
"energy_per_atom": -8.007966488055555,
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"updated_at": "2021-11-28T01:38:07.905000Z",
"spacegroup": 6
},
{
"id": "mp-1074110",
"created_at": "2022-09-04T14:47:33.429570Z",
"structure_string": "Mg8 Si14\n1.0\n3.902216 0.000000 0.000000\n0.000000 6.479840 0.000000\n0.000000 2.587315 15.319531\nMg Si\n8 14\ndirect\n0.000000 0.937864 0.903612 Mg\n0.000000 0.392014 0.503896 Mg\n0.500000 0.285251 0.349090 Mg\n0.500000 0.521879 0.655626 Mg\n0.000000 0.449784 0.844436 Mg\n0.500000 0.730500 0.192334 Mg\n0.500000 0.744109 0.418222 Mg\n0.500000 0.050669 0.580691 Mg\n0.500000 0.205858 0.973069 Si\n0.500000 0.587784 0.975113 Si\n0.000000 0.668285 0.060474 Si\n0.000000 0.402980 0.192921 Si\n0.000000 0.760919 0.555462 Si\n0.000000 0.039855 0.434672 Si\n0.500000 0.156421 0.177008 Si\n0.500000 0.762747 0.809876 Si\n0.000000 0.202152 0.695835 Si\n0.000000 0.049453 0.071327 Si\n0.000000 0.588894 0.317767 Si\n0.500000 0.172358 0.803753 Si\n0.000000 0.821866 0.707555 Si\n0.000000 0.972020 0.280839 Si\n",
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"elements": [
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"density": 2.5190522336580146,
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"volume": 387.36560617587315,
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"formula_full": "Mg8 Si14",
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"spacegroup": 6
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{
"id": "mp-1227544",
"created_at": "2022-09-04T14:47:31.775655Z",
"structure_string": "Ca8 Al9 Fe3 Si12 H4 O52\n1.0\n5.698856 0.000000 0.000000\n0.000000 10.345840 0.000000\n0.000000 2.370824 16.128116\nCa Al Fe Si H O\n8 9 3 12 4 52\ndirect\n0.000000 0.514704 0.907918 Ca\n0.000000 0.014934 0.408409 Ca\n0.500000 0.485111 0.091722 Ca\n0.500000 0.985148 0.591760 Ca\n0.000000 0.454776 0.698175 Ca\n0.000000 0.954964 0.197811 Ca\n0.500000 0.545122 0.302218 Ca\n0.500000 0.045894 0.802293 Ca\n0.750055 0.250042 0.249853 Al\n0.749640 0.749583 0.750168 Al\n0.250360 0.749583 0.750168 Al\n0.249945 0.250042 0.249853 Al\n0.750008 0.499904 0.500060 Al\n0.749357 0.002130 0.999560 Al\n0.250643 0.002130 0.999560 Al\n0.249992 0.499904 0.500060 Al\n0.500000 0.259534 0.967770 Al\n0.500000 0.757855 0.465005 Fe\n0.000000 0.742674 0.034770 Fe\n0.000000 0.242132 0.535176 Fe\n0.000000 0.250927 0.066014 Si\n0.000000 0.750809 0.567575 Si\n0.500000 0.749533 0.932516 Si\n0.500000 0.249114 0.432466 Si\n0.500000 0.476715 0.797257 Si\n0.500000 0.980326 0.294718 Si\n0.000000 0.519730 0.205287 Si\n0.000000 0.019752 0.705471 Si\n0.000000 0.193767 0.854814 Si\n0.000000 0.693207 0.354416 Si\n0.500000 0.806852 0.145613 Si\n0.500000 0.306874 0.645803 Si\n0.500000 0.189980 0.135410 H\n0.500000 0.689620 0.635650 H\n0.000000 0.810295 0.864360 H\n0.000000 0.310183 0.364344 H\n0.754215 0.139418 0.903894 O\n0.756107 0.636330 0.403512 O\n0.257226 0.864723 0.096268 O\n0.256187 0.363665 0.596428 O\n0.742774 0.864723 0.096268 O\n0.743813 0.363665 0.596428 O\n0.245785 0.139418 0.903894 O\n0.243893 0.636330 0.403512 O\n0.500000 0.255868 0.173441 O\n0.500000 0.755697 0.673501 O\n0.000000 0.744001 0.826554 O\n0.000000 0.244162 0.326385 O\n0.000000 0.237602 0.169149 O\n0.000000 0.735728 0.670575 O\n0.500000 0.763906 0.829758 O\n0.500000 0.263739 0.329561 O\n0.500000 0.407463 0.892652 O\n0.500000 0.918001 0.390885 O\n0.000000 0.581864 0.108970 O\n0.000000 0.081998 0.609165 O\n0.500000 0.363812 0.735379 O\n0.500000 0.863920 0.235367 O\n0.000000 0.636143 0.264612 O\n0.000000 0.135756 0.765158 O\n0.000000 0.348372 0.832393 O\n0.000000 0.847869 0.332704 O\n0.500000 0.652109 0.167184 O\n0.500000 0.152167 0.667176 O\n0.500000 0.097193 0.034779 O\n0.500000 0.589136 0.538630 O\n0.000000 0.911595 0.961294 O\n0.000000 0.410928 0.461260 O\n0.763313 0.326006 0.024487 O\n0.768963 0.830231 0.526498 O\n0.269072 0.669653 0.973543 O\n0.268844 0.169744 0.473464 O\n0.730928 0.669653 0.973543 O\n0.731156 0.169744 0.473464 O\n0.236687 0.326006 0.024487 O\n0.231037 0.830231 0.526498 O\n0.734862 0.566533 0.773793 O\n0.737041 0.067784 0.272102 O\n0.237016 0.432337 0.227766 O\n0.236950 0.932154 0.727801 O\n0.762984 0.432337 0.227766 O\n0.763050 0.932154 0.727801 O\n0.265138 0.566533 0.773793 O\n0.262959 0.067784 0.272102 O\n0.000000 0.092909 0.052190 O\n0.000000 0.593402 0.552096 O\n0.500000 0.907002 0.948229 O\n0.500000 0.406651 0.447820 O\n",
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"volume": 950.9048869430708,
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"formula_full": "Ca8 Al9 Fe3 Si12 H4 O52",
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{
"id": "mp-758020",
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"structure_string": "Li2 Cu6 C6 O18\n1.0\n6.176599 0.000000 0.000000\n0.000000 8.059118 0.000000\n0.000000 3.954449 7.037959\nLi Cu C O\n2 6 6 18\ndirect\n0.000000 0.968790 0.651428 Li\n0.500000 0.655332 0.382243 Li\n0.744685 0.296288 0.686654 Cu\n0.255315 0.296288 0.686654 Cu\n0.248531 0.660020 0.023367 Cu\n0.751469 0.660020 0.023367 Cu\n0.749257 0.041358 0.282847 Cu\n0.250743 0.041358 0.282847 Cu\n0.750459 0.671016 0.663197 C\n0.249541 0.671016 0.663197 C\n0.000000 0.009681 0.993214 C\n0.500000 0.991197 0.002080 C\n0.000000 0.332015 0.333088 C\n0.500000 0.329771 0.346040 C\n0.000000 0.893439 0.924221 O\n0.500000 0.873113 0.937213 O\n0.246189 0.569049 0.844397 O\n0.753811 0.569049 0.844397 O\n0.764674 0.855170 0.580096 O\n0.235326 0.855170 0.580096 O\n0.000000 0.193753 0.878796 O\n0.500000 0.173499 0.892763 O\n0.732714 0.586186 0.562180 O\n0.267286 0.586186 0.562180 O\n0.000000 0.941972 0.176175 O\n0.500000 0.926129 0.188826 O\n0.000000 0.261345 0.516653 O\n0.500000 0.258432 0.529253 O\n0.000000 0.513417 0.218506 O\n0.500000 0.514074 0.237482 O\n0.000000 0.215168 0.264621 O\n0.500000 0.219750 0.271078 O\n",
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},
{
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