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{
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"results": [
{
"id": "mp-770693",
"created_at": "2022-09-04T14:48:19.012373Z",
"structure_string": "Li12 Mn4 Al8 O24\n1.0\n10.331383 0.000000 0.000000\n0.000000 5.923414 0.000000\n0.000000 5.876023 7.984749\nLi Mn Al O\n12 4 8 24\ndirect\n0.501646 0.213945 0.134681 Li\n0.848333 0.188584 0.125166 Li\n0.495856 0.738715 0.617511 Li\n0.348333 0.811416 0.374834 Li\n0.995856 0.261285 0.882489 Li\n0.001646 0.786055 0.365319 Li\n0.998354 0.213945 0.634681 Li\n0.004144 0.738715 0.117511 Li\n0.651667 0.188584 0.625166 Li\n0.504144 0.261285 0.382489 Li\n0.151667 0.811416 0.874834 Li\n0.498354 0.786055 0.865319 Li\n0.165618 0.710055 0.626567 Mn\n0.665618 0.289945 0.873433 Mn\n0.334382 0.710055 0.126567 Mn\n0.834382 0.289945 0.373433 Mn\n0.165263 0.216679 0.116248 Al\n0.841891 0.701934 0.625765 Al\n0.665263 0.783321 0.383752 Al\n0.341891 0.298066 0.874235 Al\n0.658109 0.701934 0.125765 Al\n0.334737 0.216679 0.616248 Al\n0.158109 0.298066 0.374235 Al\n0.834737 0.783321 0.883752 Al\n0.170773 0.977746 0.385596 O\n0.828783 0.498810 0.863115 O\n0.520742 0.936356 0.377272 O\n0.495999 0.436053 0.872342 O\n0.190414 0.469966 0.868631 O\n0.819332 0.929464 0.385998 O\n0.319332 0.070536 0.114002 O\n0.690414 0.530034 0.631369 O\n0.995999 0.563947 0.627658 O\n0.020742 0.063644 0.122728 O\n0.670773 0.022254 0.114404 O\n0.328783 0.501190 0.636885 O\n0.671217 0.498810 0.363115 O\n0.329227 0.977746 0.885596 O\n0.979258 0.936356 0.877272 O\n0.004001 0.436053 0.372342 O\n0.309586 0.469966 0.368631 O\n0.680668 0.929464 0.885998 O\n0.180668 0.070536 0.614002 O\n0.809586 0.530034 0.131369 O\n0.504001 0.563947 0.127658 O\n0.479258 0.063644 0.622728 O\n0.171217 0.501190 0.136885 O\n0.829227 0.022254 0.614404 O\n",
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"volume": 488.64315327023854,
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"formula_full": "Li12 Mn4 Al8 O24",
"formula_reduced": "Li3MnAl2O6",
"formula_anonymous": "AB2C3D6",
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},
{
"id": "mp-1102252",
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"structure_string": "Tm3 Co9\n1.0\n-2.459733 -4.260382 0.000000\n-4.919465 0.000000 0.000000\n-2.459733 -1.420127 -8.069407\nTm Co\n3 9\ndirect\n0.860300 0.860300 0.419100 Tm\n0.139700 0.139700 0.580900 Tm\n0.000000 0.000000 0.000000 Tm\n0.417221 0.417221 0.245078 Co\n0.920480 0.417221 0.245078 Co\n0.417221 0.920480 0.245078 Co\n0.582779 0.582779 0.754922 Co\n0.079520 0.582779 0.754922 Co\n0.582779 0.079520 0.754922 Co\n0.665113 0.665113 0.004662 Co\n0.334887 0.334887 0.995338 Co\n0.500000 0.500000 0.500000 Co\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Co-Tm",
"density": 10.183666035206864,
"density_atomic": 0.07095339966755673,
"volume": 169.12508852605367,
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"formula_full": "Tm3 Co9",
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"formula_anonymous": "AB3",
"energy": -79.32977723,
"energy_per_atom": -6.610814769166667,
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"spacegroup": 166
},
{
"id": "mp-1202481",
"created_at": "2022-09-04T14:48:19.039839Z",
"structure_string": "Fe3 H28 S4 O30\n1.0\n-6.423125 0.000000 0.000000\n1.162438 6.436397 0.000000\n-0.074252 -1.298495 -15.607025\nFe H S O\n3 28 4 30\ndirect\n0.000000 0.000000 0.000000 Fe\n0.594155 0.339227 0.679695 Fe\n0.405845 0.660773 0.320305 Fe\n0.799476 0.340551 0.988962 H\n0.200524 0.659449 0.011038 H\n0.853651 0.265945 0.892235 H\n0.146349 0.734055 0.107765 H\n0.331024 0.265356 0.936125 H\n0.668976 0.734644 0.063875 H\n0.372128 0.035031 0.906246 H\n0.627872 0.964969 0.093754 H\n0.237250 0.184768 0.140990 H\n0.762750 0.815232 0.859010 H\n0.009183 0.249757 0.157446 H\n0.990817 0.750243 0.842554 H\n0.965089 0.376732 0.758566 H\n0.034911 0.623268 0.241434 H\n0.899709 0.137236 0.719022 H\n0.100291 0.862764 0.280978 H\n0.464732 0.957161 0.744692 H\n0.535268 0.042839 0.255308 H\n0.282315 0.007371 0.684839 H\n0.717685 0.992629 0.315161 H\n0.792503 0.283014 0.523676 H\n0.207497 0.716986 0.476324 H\n0.719408 0.062114 0.561839 H\n0.280592 0.937886 0.438161 H\n0.307147 0.307023 0.550678 H\n0.692853 0.692977 0.449322 H\n0.246886 0.484619 0.617932 H\n0.753114 0.515381 0.382068 H\n0.359849 0.595535 0.833304 S\n0.640151 0.404465 0.166696 S\n0.908440 0.761449 0.613530 S\n0.091560 0.238551 0.386470 S\n0.480247 0.438729 0.788709 O\n0.519753 0.561271 0.211291 O\n0.155145 0.582499 0.787325 O\n0.844855 0.417501 0.212675 O\n0.486317 0.810262 0.829154 O\n0.513683 0.189738 0.170846 O\n0.332612 0.541157 0.922153 O\n0.667388 0.458843 0.077847 O\n0.761720 0.618573 0.667585 O\n0.238280 0.381427 0.332415 O\n0.072580 0.650575 0.575819 O\n0.927420 0.349425 0.424181 O\n0.778863 0.826865 0.545548 O\n0.221137 0.173135 0.454452 O\n0.005641 0.946153 0.670740 O\n0.994359 0.053847 0.329260 O\n0.881444 0.253836 0.952374 O\n0.118556 0.746164 0.047626 O\n0.303197 0.117564 0.948931 O\n0.696803 0.882436 0.051069 O\n0.093751 0.173995 0.117451 O\n0.906249 0.826005 0.882549 O\n0.842149 0.258737 0.747742 O\n0.157851 0.741263 0.252258 O\n0.437971 0.038933 0.695899 O\n0.562029 0.961067 0.304101 O\n0.700284 0.212123 0.567311 O\n0.299716 0.787877 0.432689 O\n0.337501 0.377180 0.609592 O\n0.662499 0.622820 0.390408 O\n",
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"elements": [
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"H",
"S",
"O"
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"density": 2.069166579633146,
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"volume": 645.2222327196764,
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"formula_full": "Fe3 H28 S4 O30",
"formula_reduced": "Fe3H28(S2O15)2",
"formula_anonymous": "A3B4C28D30",
"energy": -381.32569425,
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"spacegroup": 2
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{
"id": "mp-16892",
"created_at": "2022-09-04T14:48:19.043457Z",
"structure_string": "Tl8 Cr4 O16\n1.0\n5.973771 0.000000 0.000000\n0.000000 8.093234 0.000000\n0.000000 0.000000 11.264367\nTl Cr O\n8 4 16\ndirect\n0.250000 0.502901 0.286311 Tl\n0.750000 0.497099 0.713689 Tl\n0.250000 0.002901 0.213689 Tl\n0.750000 0.997099 0.786311 Tl\n0.250000 0.319276 0.931954 Tl\n0.750000 0.680724 0.068046 Tl\n0.250000 0.819276 0.568046 Tl\n0.750000 0.180724 0.431954 Tl\n0.250000 0.789213 0.924677 Cr\n0.750000 0.210787 0.075323 Cr\n0.250000 0.289213 0.575323 Cr\n0.750000 0.710787 0.424677 Cr\n0.518423 0.288502 0.137477 O\n0.018423 0.711498 0.862523 O\n0.981577 0.788502 0.362523 O\n0.481577 0.211498 0.637477 O\n0.481577 0.711498 0.862523 O\n0.981577 0.288502 0.137477 O\n0.018423 0.211498 0.637477 O\n0.518423 0.788502 0.362523 O\n0.250000 0.238047 0.430630 O\n0.750000 0.761953 0.569370 O\n0.250000 0.738047 0.069370 O\n0.750000 0.261953 0.930630 O\n0.750000 0.506029 0.410487 O\n0.250000 0.493971 0.589513 O\n0.750000 0.006029 0.089513 O\n0.250000 0.993971 0.910487 O\n",
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],
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"formula_full": "Tl8 Cr4 O16",
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"energy": -179.10768605,
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"spacegroup": 62
},
{
"id": "mp-867790",
"created_at": "2022-09-04T14:48:19.046645Z",
"structure_string": "Ba10 Ru4 O22\n1.0\n5.241712 3.037716 0.000000\n-5.241712 3.037716 0.000000\n0.000000 0.149120 18.269489\nBa Ru O\n10 4 22\ndirect\n0.670908 0.340314 0.016633 Ba\n0.666247 0.333753 0.250000 Ba\n0.998640 0.997415 0.139455 Ba\n0.002585 0.001360 0.360545 Ba\n0.997415 0.998640 0.639455 Ba\n0.001360 0.002585 0.860545 Ba\n0.659686 0.329092 0.483367 Ba\n0.340314 0.670908 0.516633 Ba\n0.329092 0.659686 0.983367 Ba\n0.333753 0.666247 0.750000 Ba\n0.666429 0.332538 0.673173 Ru\n0.667462 0.333571 0.826827 Ru\n0.332538 0.666429 0.173173 Ru\n0.333571 0.667462 0.326827 Ru\n0.142689 0.071286 0.500732 O\n0.511024 0.489179 0.880836 O\n0.510821 0.488976 0.619164 O\n0.372373 0.185543 0.750516 O\n0.512649 0.024892 0.884611 O\n0.814457 0.627627 0.749484 O\n0.928714 0.857311 0.999268 O\n0.511931 0.022495 0.619299 O\n0.814947 0.185053 0.750000 O\n0.975108 0.487351 0.615389 O\n0.977505 0.488069 0.880701 O\n0.022495 0.511931 0.119299 O\n0.024892 0.512649 0.384611 O\n0.185053 0.814947 0.250000 O\n0.185543 0.372373 0.250516 O\n0.071286 0.142689 0.000732 O\n0.487351 0.975108 0.115389 O\n0.488069 0.977505 0.380701 O\n0.627627 0.814457 0.249484 O\n0.489179 0.511024 0.380836 O\n0.488976 0.510821 0.119164 O\n0.857311 0.928714 0.499268 O\n",
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"formula_full": "Ba10 Ru4 O22",
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{
"id": "mp-22052",
"created_at": "2022-09-04T14:48:19.066349Z",
"structure_string": "Zn2 In4 S8\n1.0\n0.000000 5.376163 5.376163\n5.376163 0.000000 5.376163\n5.376163 5.376163 0.000000\nZn In S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.125000 0.625000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.370612 0.370612 0.370612 S\n0.361837 0.879388 0.879388 S\n0.879388 0.879388 0.361837 S\n0.879388 0.361837 0.879388 S\n0.370612 0.370612 0.888163 S\n0.370612 0.888163 0.370612 S\n0.879388 0.879388 0.879388 S\n0.888163 0.370612 0.370612 S\n",
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{
"id": "mp-2218",
"created_at": "2022-09-04T14:48:19.069597Z",
"structure_string": "Er5 Mg24\n1.0\n-5.615024 5.615024 5.615024\n5.615024 -5.615024 5.615024\n5.615024 5.615024 -5.615024\nEr Mg\n5 24\ndirect\n0.000000 0.372925 0.000000 Er\n0.372925 0.000000 0.000000 Er\n0.000000 0.000000 0.372925 Er\n0.627075 0.627075 0.627075 Er\n0.000000 0.000000 0.000000 Er\n0.190647 0.819580 0.190647 Mg\n0.180420 0.371067 0.371067 Mg\n0.371067 0.371067 0.180420 Mg\n0.628933 0.809353 0.000000 Mg\n0.000000 0.809353 0.628933 Mg\n0.389367 0.712630 0.389367 Mg\n0.323263 0.000000 0.610633 Mg\n0.610633 0.000000 0.323263 Mg\n0.323263 0.610633 0.000000 Mg\n0.676737 0.676737 0.287370 Mg\n0.287370 0.676737 0.676737 Mg\n0.000000 0.610633 0.323263 Mg\n0.000000 0.323263 0.610633 Mg\n0.610633 0.323263 0.000000 Mg\n0.389367 0.389367 0.712630 Mg\n0.712630 0.389367 0.389367 Mg\n0.676737 0.287370 0.676737 Mg\n0.371067 0.180420 0.371067 Mg\n0.809353 0.000000 0.628933 Mg\n0.628933 0.000000 0.809353 Mg\n0.809353 0.628933 0.000000 Mg\n0.190647 0.190647 0.819580 Mg\n0.819580 0.190647 0.190647 Mg\n0.000000 0.628933 0.809353 Mg\n",
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{
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"structure_string": "Ce1 Y1 Tl2\n1.0\n0.000000 3.853373 3.853373\n3.853373 0.000000 3.853373\n3.853373 3.853373 0.000000\nCe Y Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
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{
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{
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"formula_full": "Sr4 Fe4 Bi5 Pb1 O18",
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{
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"created_at": "2022-09-04T14:48:19.269942Z",
"structure_string": "Tb2 Se2 I2\n1.0\n12.167791 -0.000000 0.000000\n-0.000000 15.962122 0.000000\n0.000000 0.000000 42.796408\nTb Se I\n2 2 2\ndirect\n0.500000 0.500000 0.113811 Tb\n0.500000 0.500000 0.886189 Tb\n0.500000 0.500000 0.670433 Se\n0.500000 0.500000 0.329567 Se\n0.500000 0.500000 0.049366 I\n0.500000 0.500000 0.950634 I\n",
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{
"id": "mp-1175632",
"created_at": "2022-09-04T14:48:19.271354Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.821134 5.129130 0.000000\n-5.821134 5.129130 0.000000\n0.000000 3.365580 4.858308\nLi Mn Co O\n9 2 5 16\ndirect\n0.869140 0.621546 0.506280 Li\n0.378454 0.130860 0.493720 Li\n0.748747 0.251253 0.500000 Li\n0.249810 0.750190 0.500000 Li\n0.619600 0.867366 0.513380 Li\n0.132634 0.380400 0.486620 Li\n0.498589 0.501411 0.500000 Li\n0.001158 0.998842 0.500000 Li\n0.499143 0.500857 0.000000 Li\n0.000576 0.999424 0.000000 Mn\n0.748313 0.251687 0.000000 Mn\n0.867590 0.618848 0.007562 Co\n0.381152 0.132410 0.992438 Co\n0.255418 0.744582 0.000000 Co\n0.621102 0.864499 0.002567 Co\n0.135501 0.378898 0.997433 Co\n0.121982 0.883399 0.224039 O\n0.638928 0.371056 0.229011 O\n0.002702 0.508444 0.225941 O\n0.521623 0.017220 0.219196 O\n0.876816 0.125420 0.220243 O\n0.377617 0.640606 0.236371 O\n0.767757 0.767145 0.228599 O\n0.244197 0.245259 0.225870 O\n0.628944 0.361072 0.770989 O\n0.116601 0.878018 0.775961 O\n0.491556 0.997298 0.774059 O\n0.982780 0.478377 0.780804 O\n0.359394 0.622383 0.763629 O\n0.874580 0.123184 0.779757 O\n0.232855 0.232243 0.771401 O\n0.754741 0.755803 0.774130 O\n",
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}