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{
"id": "mp-641699",
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"structure_string": "Cs4 Nb8 P4 S40\n1.0\n7.763684 0.000000 0.000000\n0.000000 13.170917 0.000000\n0.000000 1.395749 14.389803\nCs Nb P S\n4 8 4 40\ndirect\n0.518117 0.281469 0.097731 Cs\n0.499569 0.537029 0.598688 Cs\n0.500431 0.037029 0.598688 Cs\n0.481883 0.781469 0.097731 Cs\n0.068758 0.430846 0.868417 Nb\n0.939219 0.163989 0.371506 Nb\n0.934705 0.873403 0.374255 Nb\n0.056627 0.140369 0.870682 Nb\n0.931242 0.930846 0.868417 Nb\n0.060781 0.663989 0.371506 Nb\n0.943373 0.640369 0.870682 Nb\n0.065295 0.373403 0.374255 Nb\n0.599770 0.025404 0.299948 P\n0.599977 0.785777 0.798222 P\n0.400230 0.525404 0.299948 P\n0.400023 0.285777 0.798222 P\n0.855841 0.029874 0.250590 S\n0.107315 0.000758 0.997032 S\n0.398525 0.655286 0.370037 S\n0.603511 0.892937 0.389195 S\n0.414004 0.784087 0.703715 S\n0.892685 0.500758 0.997032 S\n0.856811 0.046548 0.989770 S\n0.595932 0.914664 0.869496 S\n0.879100 0.079083 0.742494 S\n0.396489 0.392937 0.389195 S\n0.143189 0.546548 0.989770 S\n0.873724 0.731039 0.496893 S\n0.109057 0.811102 0.245835 S\n0.949303 0.005734 0.494235 S\n0.153699 0.786069 0.898888 S\n0.846301 0.286069 0.898888 S\n0.890943 0.311102 0.245835 S\n0.876835 0.519548 0.747709 S\n0.120900 0.579083 0.742494 S\n0.144159 0.529874 0.250590 S\n0.124314 0.776878 0.497044 S\n0.846644 0.514783 0.402844 S\n0.389433 0.152778 0.886562 S\n0.126276 0.231039 0.496893 S\n0.610567 0.652778 0.886562 S\n0.135228 0.251813 0.251375 S\n0.049497 0.272392 0.990904 S\n0.950503 0.772392 0.990904 S\n0.404068 0.414664 0.869496 S\n0.585996 0.284087 0.703715 S\n0.875686 0.276878 0.497044 S\n0.050697 0.505734 0.494235 S\n0.864772 0.751813 0.251375 S\n0.123165 0.019548 0.747709 S\n0.145197 0.295875 0.747279 S\n0.854803 0.795875 0.747279 S\n0.601475 0.155286 0.370037 S\n0.153356 0.014783 0.402844 S\n0.585333 0.526764 0.204654 S\n0.414667 0.026764 0.204654 S\n",
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"spacegroup": 7
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{
"id": "mp-1175148",
"created_at": "2022-09-04T14:39:17.122749Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-0.604911 5.089387 0.002195\n-0.018546 0.001925 8.722217\n9.800186 -0.356045 -2.928339\nLi Mn Co O\n14 8 2 24\ndirect\n0.500022 0.833367 0.000000 Li\n0.499972 0.833166 0.499997 Li\n0.257375 0.912623 0.236507 Li\n0.254248 0.915296 0.755103 Li\n0.745824 0.751356 0.244828 Li\n0.742680 0.754015 0.763385 Li\n0.744123 0.072438 0.237959 Li\n0.755930 0.083092 0.757846 Li\n0.244024 0.583669 0.242254 Li\n0.256521 0.594373 0.762144 Li\n0.752104 0.415638 0.240723 Li\n0.749340 0.419351 0.759639 Li\n0.250647 0.247337 0.240357 Li\n0.247689 0.251066 0.759343 Li\n0.001440 0.997185 0.499846 Mn\n0.000720 0.999266 0.999973 Mn\n0.999212 0.667380 0.000020 Mn\n0.998550 0.669561 0.500134 Mn\n0.500186 0.162948 0.500063 Mn\n0.501030 0.163787 0.999434 Mn\n0.498943 0.502879 0.000569 Mn\n0.499751 0.503564 0.499917 Mn\n0.000032 0.333387 0.500036 Co\n0.999983 0.333359 0.000016 Co\n0.896912 0.871595 0.113818 O\n0.894586 0.870496 0.610040 O\n0.105271 0.796370 0.389995 O\n0.103101 0.795078 0.886087 O\n0.356288 0.043561 0.110006 O\n0.351197 0.048922 0.609799 O\n0.648731 0.617639 0.390274 O\n0.643635 0.623101 0.889926 O\n0.354497 0.698245 0.112609 O\n0.350587 0.691601 0.611695 O\n0.649450 0.974951 0.388269 O\n0.645451 0.968395 0.887342 O\n0.890323 0.553366 0.120470 O\n0.849960 0.548588 0.608831 O\n0.150035 0.118129 0.391188 O\n0.109631 0.113348 0.879499 O\n0.389026 0.372441 0.114385 O\n0.390311 0.370039 0.609860 O\n0.609749 0.296362 0.390169 O\n0.610931 0.294231 0.885626 O\n0.891269 0.194393 0.123842 O\n0.852616 0.192215 0.610137 O\n0.147364 0.474553 0.389929 O\n0.108731 0.472281 0.876111 O\n",
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],
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"formula_full": "Li14 Mn8 Co2 O24",
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{
"id": "mp-667418",
"created_at": "2022-09-04T14:47:24.127110Z",
"structure_string": "As20 Pb12 S40\n1.0\n8.451860 0.000000 0.000000\n0.000000 8.414369 0.000000\n0.000000 2.603248 26.957202\nAs Pb S\n20 12 40\ndirect\n0.152927 0.185479 0.592985 As\n0.989344 0.018287 0.321270 As\n0.653609 0.553810 0.819101 As\n0.173094 0.887937 0.180055 As\n0.348028 0.015090 0.908560 As\n0.507329 0.250787 0.191983 As\n0.489344 0.981713 0.678730 As\n0.007329 0.749213 0.808017 As\n0.346234 0.564891 0.911686 As\n0.652927 0.814521 0.407015 As\n0.151981 0.734690 0.586988 As\n0.862295 0.199936 0.680582 As\n0.673094 0.112063 0.819945 As\n0.240910 0.182724 0.304243 As\n0.651981 0.265310 0.413012 As\n0.848028 0.984910 0.091440 As\n0.846234 0.435109 0.088314 As\n0.362295 0.800064 0.319418 As\n0.740910 0.817276 0.695757 As\n0.153609 0.446190 0.180899 As\n0.054909 0.245939 0.831847 Pb\n0.415269 0.477360 0.665204 Pb\n0.268147 0.006606 0.457292 Pb\n0.554909 0.754061 0.168153 Pb\n0.796019 0.481453 0.550756 Pb\n0.915269 0.522640 0.334796 Pb\n0.236654 0.242101 0.042917 Pb\n0.721338 0.254624 0.954674 Pb\n0.736654 0.757899 0.957083 Pb\n0.296019 0.518547 0.449244 Pb\n0.768147 0.993394 0.542708 Pb\n0.221338 0.745376 0.045326 Pb\n0.141730 0.288356 0.370792 S\n0.194062 0.779473 0.934404 S\n0.022265 0.265765 0.135546 S\n0.475752 0.582537 0.357712 S\n0.901464 0.848838 0.261639 S\n0.800480 0.034119 0.435658 S\n0.540826 0.312041 0.856068 S\n0.522265 0.734235 0.864454 S\n0.401464 0.151162 0.738361 S\n0.040826 0.687959 0.143932 S\n0.010576 0.239013 0.522111 S\n0.347886 0.972792 0.118414 S\n0.484957 0.250076 0.480451 S\n0.175292 0.075483 0.753346 S\n0.300480 0.965881 0.564342 S\n0.675292 0.924517 0.246654 S\n0.622266 0.202879 0.634706 S\n0.693582 0.789284 0.068558 S\n0.975752 0.417463 0.642288 S\n0.992884 0.495866 0.018254 S\n0.694062 0.220527 0.065596 S\n0.630840 0.424652 0.239145 S\n0.847886 0.027208 0.881586 S\n0.477819 0.997805 0.361627 S\n0.507860 0.995998 0.977105 S\n0.358941 0.660711 0.748061 S\n0.984957 0.749924 0.519549 S\n0.858941 0.339289 0.251939 S\n0.977819 0.002195 0.638373 S\n0.811911 0.456987 0.436254 S\n0.130840 0.575348 0.760855 S\n0.007860 0.004002 0.022895 S\n0.641730 0.711644 0.629208 S\n0.510576 0.760987 0.477889 S\n0.492884 0.504134 0.981746 S\n0.122266 0.797121 0.365294 S\n0.390523 0.440560 0.135866 S\n0.193582 0.210716 0.931442 S\n0.890523 0.559440 0.864134 S\n0.311911 0.543013 0.563746 S\n",
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"formula_full": "As20 Pb12 S40",
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},
{
"id": "mp-698692",
"created_at": "2022-09-04T14:48:12.798479Z",
"structure_string": "Sr12 Co10 O27\n1.0\n9.567357 0.000000 0.000000\n-4.740747 8.370680 0.000000\n-4.675905 -2.732270 8.627098\nSr Co O\n12 10 27\ndirect\n0.269449 0.813762 0.370463 Sr\n0.090840 0.402992 0.129022 Sr\n0.534720 0.954274 0.861599 Sr\n0.457016 0.546383 0.642923 Sr\n0.267344 0.310922 0.865193 Sr\n0.091318 0.899746 0.627631 Sr\n0.908504 0.099147 0.376016 Sr\n0.712116 0.672534 0.131663 Sr\n0.548576 0.455504 0.360321 Sr\n0.465151 0.050611 0.142860 Sr\n0.912734 0.585571 0.869076 Sr\n0.728968 0.185350 0.624170 Sr\n0.913494 0.449938 0.337786 Co\n0.691215 0.344713 0.042364 Co\n0.502904 0.252844 0.751334 Co\n0.325691 0.167634 0.474783 Co\n0.126874 0.072003 0.184209 Co\n0.886370 0.949646 0.818579 Co\n0.685243 0.840971 0.528334 Co\n0.500213 0.750863 0.249759 Co\n0.311758 0.653787 0.957423 Co\n0.085184 0.550629 0.659558 Co\n0.640538 0.899915 0.705128 O\n0.960415 0.555280 0.194737 O\n0.804540 0.239933 0.190730 O\n0.744994 0.280090 0.890102 O\n0.626935 0.384983 0.185731 O\n0.609861 0.464229 0.891284 O\n0.589829 0.367799 0.617597 O\n0.416512 0.138113 0.882706 O\n0.393868 0.040478 0.607979 O\n0.258158 0.223139 0.614998 O\n0.213677 0.273237 0.323313 O\n0.080743 0.652020 0.502479 O\n0.027613 0.932639 0.277724 O\n0.939468 0.052287 0.669615 O\n0.918428 0.350434 0.495255 O\n0.813368 0.747170 0.712517 O\n0.744540 0.775856 0.385320 O\n0.596775 0.960047 0.383019 O\n0.581492 0.862450 0.116194 O\n0.429732 0.645602 0.398036 O\n0.393782 0.535500 0.114252 O\n0.383711 0.616891 0.823287 O\n0.253887 0.716522 0.107919 O\n0.193419 0.756490 0.806655 O\n0.086708 0.120194 0.000942 O\n0.044197 0.441312 0.803149 O\n0.376126 0.115068 0.313769 O\n",
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},
{
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"structure_string": "Na12 Ni2 S8 O32\n1.0\n-0.004630 0.000000 -8.366720\n0.000000 -9.281979 0.000000\n-9.075910 0.000000 4.038466\nNa Ni S O\n12 2 8 32\ndirect\n0.910283 0.848695 0.553596 Na\n0.089717 0.151305 0.446404 Na\n0.589717 0.348695 0.446404 Na\n0.410283 0.651305 0.553596 Na\n0.532683 0.984657 0.689322 Na\n0.467317 0.015343 0.310678 Na\n0.967317 0.484657 0.310678 Na\n0.032683 0.515343 0.689322 Na\n0.815995 0.362243 0.889609 Na\n0.184005 0.637757 0.110391 Na\n0.684005 0.862243 0.110391 Na\n0.315995 0.137757 0.889609 Na\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.775399 0.694817 0.860313 S\n0.224601 0.305183 0.139687 S\n0.724601 0.194817 0.139687 S\n0.275399 0.805183 0.860313 S\n0.652170 0.646888 0.336831 S\n0.347830 0.353112 0.663169 S\n0.847830 0.146888 0.663169 S\n0.152170 0.853112 0.336831 S\n0.845150 0.816148 0.969731 O\n0.154850 0.183852 0.030269 O\n0.654850 0.316148 0.030269 O\n0.345150 0.683852 0.969731 O\n0.923098 0.603506 0.864681 O\n0.076902 0.396494 0.135319 O\n0.576902 0.103506 0.135319 O\n0.423098 0.896494 0.864681 O\n0.998963 0.915737 0.353201 O\n0.001037 0.084263 0.646799 O\n0.501037 0.415737 0.646799 O\n0.498963 0.584263 0.353201 O\n0.678520 0.755334 0.711269 O\n0.321480 0.244666 0.288731 O\n0.821480 0.255334 0.288731 O\n0.178520 0.744666 0.711269 O\n0.658634 0.606004 0.906387 O\n0.341366 0.393996 0.093613 O\n0.841366 0.106004 0.093613 O\n0.158634 0.893996 0.906387 O\n0.817321 0.602897 0.461471 O\n0.182679 0.397103 0.538529 O\n0.682679 0.102897 0.538529 O\n0.317321 0.897103 0.461471 O\n0.334817 0.406884 0.802143 O\n0.665183 0.593116 0.197857 O\n0.165183 0.906884 0.197857 O\n0.834817 0.093116 0.802143 O\n0.859383 0.306862 0.670003 O\n0.140617 0.693138 0.329997 O\n0.640617 0.806862 0.329997 O\n0.359383 0.193138 0.670003 O\n",
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{
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"id": "mp-674482",
"created_at": "2022-09-04T14:48:09.794728Z",
"structure_string": "Mn8 Fe8 O24\n1.0\n7.802005 0.011531 -2.743082\n-3.901578 6.744207 -2.772955\n0.014466 -0.011531 8.270162\nMn Fe O\n8 8 24\ndirect\n0.218140 0.968140 0.250000 Mn\n0.250000 0.216321 0.966321 Mn\n0.281860 0.531860 0.750000 Mn\n0.250000 0.716321 0.466321 Mn\n0.750000 0.283679 0.533679 Mn\n0.750000 0.783679 0.033679 Mn\n0.718140 0.468140 0.250000 Mn\n0.781860 0.031860 0.750000 Mn\n0.000000 0.000000 0.500000 Fe\n0.039999 0.750000 0.789999 Fe\n0.000000 0.500000 0.000000 Fe\n0.460001 0.250000 0.710001 Fe\n0.500000 0.500000 0.500000 Fe\n0.539999 0.750000 0.289999 Fe\n0.500000 0.000000 0.000000 Fe\n0.960001 0.250000 0.210001 Fe\n0.059194 0.509161 0.785946 O\n0.224649 0.950275 0.492675 O\n0.275351 0.768027 0.725626 O\n0.223215 0.273248 0.714054 O\n0.983136 0.044143 0.269285 O\n0.225141 0.455857 0.438993 O\n0.042400 0.268027 0.992675 O\n0.274859 0.713852 0.230715 O\n0.723215 0.009161 0.949967 O\n0.559194 0.773248 0.550033 O\n0.483136 0.213852 0.938993 O\n0.542400 0.549725 0.774374 O\n0.457600 0.450275 0.225626 O\n0.516864 0.786148 0.061007 O\n0.440806 0.226752 0.449967 O\n0.276785 0.990839 0.050033 O\n0.957600 0.731973 0.007325 O\n0.725141 0.286148 0.769285 O\n0.774859 0.544143 0.561007 O\n0.016864 0.955857 0.730715 O\n0.776785 0.726752 0.285946 O\n0.724649 0.231973 0.274374 O\n0.775351 0.049725 0.507325 O\n0.940806 0.490839 0.214054 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.844192803883177,
"density_atomic": 0.09186352879285249,
"volume": 435.4285158171741,
"volume_molar": 6.5555295329222725,
"formula_full": "Mn8 Fe8 O24",
"formula_reduced": "MnFeO3",
"formula_anonymous": "ABC3",
"energy": -332.77774069,
"energy_per_atom": -8.319443517249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.89774069,
"band_gap": 0.5864000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0010748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.240000Z",
"spacegroup": 73
}
]
}