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{
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"results": [
{
"id": "mp-758713",
"created_at": "2022-09-04T14:47:25.843766Z",
"structure_string": "Li6 Mn4 P4 O16 F6\n1.0\n0.091555 6.345490 -0.000073\n6.355273 0.091441 -0.000582\n0.001014 -0.000054 -10.794939\nLi Mn P O F\n6 4 4 16 6\ndirect\n0.288821 0.711159 0.999891 Li\n0.788427 0.211753 0.500130 Li\n0.699889 0.730722 0.499547 Li\n0.198024 0.230031 0.000237 Li\n0.769710 0.799753 0.999832 Li\n0.270259 0.301071 0.500365 Li\n0.002596 0.997495 0.803040 Mn\n0.002102 0.996547 0.196995 Mn\n0.502234 0.497138 0.302976 Mn\n0.503066 0.498220 0.697032 Mn\n0.007613 0.491432 0.249548 P\n0.508154 0.992371 0.749875 P\n0.507741 0.991537 0.250298 P\n0.008405 0.492404 0.750205 P\n0.014684 0.302400 0.158572 O\n0.515448 0.803934 0.658388 O\n0.196524 0.485001 0.341131 O\n0.697028 0.985183 0.841488 O\n0.514635 0.802947 0.341692 O\n0.015165 0.303402 0.841317 O\n0.696660 0.984505 0.158811 O\n0.197538 0.485950 0.658835 O\n0.810228 0.491500 0.334133 O\n0.310541 0.991778 0.834307 O\n0.007837 0.688356 0.164904 O\n0.508674 0.189925 0.665824 O\n0.310285 0.990920 0.165791 O\n0.811258 0.492495 0.665462 O\n0.507704 0.188982 0.334523 O\n0.008419 0.689371 0.834821 O\n0.022288 0.977544 0.000007 F\n0.523027 0.477222 0.500019 F\n0.456124 0.543819 0.121008 F\n0.956432 0.044615 0.621073 F\n0.954887 0.043196 0.378968 F\n0.457517 0.545374 0.878956 F\n",
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"volume": 435.2405954718747,
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"formula_full": "Li6 Mn4 P4 O16 F6",
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"energy_uncorrected": -234.21757584,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.271000Z",
"spacegroup": 42
},
{
"id": "mp-1246957",
"created_at": "2022-09-04T14:47:25.842879Z",
"structure_string": "Ca8 Rh2 N8\n1.0\n6.123347 -0.132849 0.087318\n2.157927 5.593133 0.181465\n1.761962 2.614514 8.108913\nCa Rh N\n8 2 8\ndirect\n0.787882 0.584181 0.154887 Ca\n0.212118 0.415819 0.845113 Ca\n0.720451 0.212479 0.986562 Ca\n0.279549 0.787521 0.013438 Ca\n0.731616 0.481021 0.572231 Ca\n0.268384 0.518979 0.427769 Ca\n0.215164 0.955270 0.620492 Ca\n0.784836 0.044730 0.379508 Ca\n0.711115 0.852971 0.758888 Rh\n0.288885 0.147029 0.241112 Rh\n0.983939 0.679339 0.617161 N\n0.016061 0.320661 0.382839 N\n0.947629 0.852308 0.886463 N\n0.052371 0.147692 0.113537 N\n0.510380 0.619540 0.794241 N\n0.489620 0.380460 0.205759 N\n0.529660 0.835331 0.324888 N\n0.470340 0.164669 0.675112 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-N-Rh",
"density": 3.8313150728941205,
"density_atomic": 0.06504563058938356,
"volume": 276.7288107886815,
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"formula_full": "Ca8 Rh2 N8",
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"energy": -109.6840154,
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"updated_at": "2021-11-28T01:38:08.480000Z",
"spacegroup": 2
},
{
"id": "mp-752443",
"created_at": "2022-09-04T14:47:25.276944Z",
"structure_string": "Te2 S8 O28\n1.0\n6.971273 0.000000 0.000000\n1.530859 6.816043 0.000000\n2.100529 1.713033 12.026239\nTe S O\n2 8 28\ndirect\n0.066706 0.937998 0.749700 Te\n0.937218 0.064203 0.250155 Te\n0.458601 0.924600 0.858732 S\n0.927302 0.456999 0.357937 S\n0.189911 0.689359 0.998194 S\n0.308174 0.807420 0.507568 S\n0.690184 0.190671 0.497766 S\n0.807281 0.308775 0.006838 S\n0.225068 0.489760 0.681049 S\n0.547674 0.058690 0.147182 S\n0.666567 0.888425 0.818469 O\n0.889177 0.664888 0.318756 O\n0.353729 0.929119 0.751484 O\n0.418792 0.718509 0.929378 O\n0.650996 0.876855 0.110394 O\n0.852711 0.264993 0.895183 O\n0.506023 0.775171 0.532233 O\n0.931292 0.351577 0.251445 O\n0.158572 0.950283 0.579286 O\n0.719693 0.417644 0.429099 O\n0.052871 0.836852 0.923281 O\n0.264830 0.851011 0.395779 O\n0.776742 0.505542 0.031355 O\n0.762445 0.166584 0.602098 O\n0.418314 0.459193 0.712068 O\n0.197026 0.486277 0.992347 O\n0.946362 0.155721 0.079452 O\n0.073503 0.651233 0.746764 O\n0.221425 0.596432 0.553568 O\n0.834146 0.052185 0.422170 O\n0.170126 0.757867 0.103240 O\n0.485470 0.199621 0.493435 O\n0.363812 0.087830 0.915943 O\n0.645018 0.098439 0.248498 O\n0.582478 0.245624 0.056133 O\n0.121638 0.331453 0.688473 O\n0.090194 0.362579 0.416140 O\n0.338097 0.097354 0.182516 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"chemical_system": "O-S-Te",
"density": 2.78876422153439,
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"volume": 571.4447437453905,
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"formula_full": "Te2 S8 O28",
"formula_reduced": "Te(S2O7)2",
"formula_anonymous": "AB4C14",
"energy": -238.87014473,
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"spacegroup": 1
},
{
"id": "mp-1185312",
"created_at": "2022-09-04T14:47:25.326355Z",
"structure_string": "Li1 Cu3\n1.0\n3.608635 0.000000 0.000000\n0.000000 3.608635 0.000000\n0.000000 0.000000 3.608635\nLi Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cu-Li",
"density": 6.981697202501947,
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"volume": 46.992534726683445,
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"formula_full": "Li1 Cu3",
"formula_reduced": "LiCu3",
"formula_anonymous": "AB3",
"energy": -14.33806738,
"energy_per_atom": -3.584516845,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:09.585000Z",
"spacegroup": 221
},
{
"id": "mp-1222157",
"created_at": "2022-09-04T14:47:25.372893Z",
"structure_string": "Mg2 Al2 N2 F12\n1.0\n-5.433622 0.475460 -4.649731\n5.909082 -5.909082 0.000000\n-4.958162 -4.958162 0.000000\nMg Al N F\n2 2 2 12\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.919051 0.459525 0.290475 N\n0.080949 0.540475 0.709525 N\n0.124350 0.062175 0.687825 F\n0.216417 0.608208 0.141792 F\n0.736661 0.023060 0.075036 F\n0.736661 0.713601 0.688303 F\n0.736661 0.713601 0.075036 F\n0.736661 0.023060 0.688303 F\n0.875650 0.937825 0.312175 F\n0.783583 0.391792 0.858208 F\n0.263339 0.976940 0.924964 F\n0.263339 0.286399 0.311697 F\n0.263339 0.286399 0.924964 F\n0.263339 0.976940 0.311697 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.185351215877325,
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"formula_full": "Mg2 Al2 N2 F12",
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"updated_at": "2021-11-28T01:38:07.149000Z",
"spacegroup": 74
},
{
"id": "mp-35690",
"created_at": "2022-09-04T14:47:25.436213Z",
"structure_string": "Co5 Ru1 O8\n1.0\n5.254823 -2.985576 0.000000\n5.254823 2.985576 0.000000\n3.558541 0.000000 4.885040\nCo Ru O\n5 1 8\ndirect\n0.867478 0.867478 0.867478 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.132522 0.132522 0.132522 Co\n0.500000 0.500000 0.500000 Ru\n0.271592 0.734970 0.734970 O\n0.734970 0.734970 0.271592 O\n0.734970 0.271592 0.734970 O\n0.732929 0.732929 0.732929 O\n0.267071 0.267071 0.267071 O\n0.265030 0.728408 0.265030 O\n0.265030 0.265030 0.728408 O\n0.728408 0.265030 0.265030 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.673788994050584,
"density_atomic": 0.09133635851852238,
"volume": 153.2795945347536,
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"formula_full": "Co5 Ru1 O8",
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"formula_anonymous": "AB5C8",
"energy": -102.83910977,
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"updated_at": "2021-11-28T01:38:10.351000Z",
"spacegroup": 166
},
{
"id": "mp-1517108",
"created_at": "2022-09-04T14:47:25.444091Z",
"structure_string": "Ba2 Sm2 Eu2 W2 O12\n1.0\n5.979560 0.013124 -0.015578\n0.006507 6.056133 0.010614\n-0.033126 0.004201 8.444701\nBa Sm Eu W O\n2 2 2 2 12\ndirect\n0.989665 0.039002 0.247948 Ba\n0.010335 0.960998 0.752052 Ba\n0.000000 0.500000 0.000000 Sm\n0.500000 -0.000000 0.500000 Sm\n0.511165 0.545954 0.244736 Eu\n0.488835 0.454046 0.755264 Eu\n0.500000 -0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.231733 0.202721 0.963297 O\n0.275348 0.691245 0.544790 O\n0.768267 0.797279 0.036703 O\n0.724652 0.308755 0.455210 O\n0.314005 0.720049 0.954649 O\n0.199687 0.237391 0.545505 O\n0.685995 0.279951 0.045351 O\n0.800313 0.762609 0.454495 O\n0.434366 0.972372 0.227852 O\n0.092855 0.496870 0.269498 O\n0.565634 0.027628 0.772148 O\n0.907145 0.503130 0.730502 O\n",
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"formula_full": "Ba2 Sm2 Eu2 W2 O12",
"formula_reduced": "BaSmEuWO6",
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{
"id": "mp-753829",
"created_at": "2022-09-04T14:47:25.691001Z",
"structure_string": "Cr4 O6\n1.0\n2.564039 -4.440977 -0.000013\n5.128194 0.000091 0.000113\n2.564222 1.480461 4.793805\nCr O\n4 6\ndirect\n0.000708 0.998580 0.002128 Cr\n0.500465 0.999059 0.501420 Cr\n0.685256 0.629498 0.055750 Cr\n0.313464 0.373071 0.940399 Cr\n0.609807 0.502954 0.779798 O\n0.114499 0.170642 0.220303 O\n0.714855 0.894169 0.220309 O\n0.282741 0.107477 0.779796 O\n0.887238 0.830027 0.779799 O\n0.390969 0.494524 0.220298 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.623540702419221,
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"volume": 109.17433767419942,
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"formula_full": "Cr4 O6",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -91.34396397,
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"spacegroup": 148
},
{
"id": "mp-1233630",
"created_at": "2022-09-04T14:47:25.696867Z",
"structure_string": "Sr2 Mg1 H8 O6\n1.0\n3.681995 -0.120237 0.122205\n-0.211041 6.506757 0.366144\n0.247370 0.410841 9.017145\nSr Mg H O\n2 1 8 6\ndirect\n0.035424 0.650230 0.771150 Sr\n0.996131 0.287736 0.109747 Sr\n0.667751 0.594989 0.386340 Mg\n0.243833 0.116064 0.801124 H\n0.818977 0.105673 0.801790 H\n0.672799 0.978369 0.348446 H\n0.087313 0.952973 0.367720 H\n0.601417 0.977074 0.631892 H\n0.427617 0.907349 0.177645 H\n0.490899 0.375604 0.623786 H\n0.529413 0.600552 0.063487 H\n0.032146 0.192027 0.839290 O\n0.846278 0.909970 0.422141 O\n0.539337 0.946548 0.739156 O\n0.438896 0.044419 0.215212 O\n0.550011 0.524413 0.606136 O\n0.521758 0.523510 0.974146 O\n",
"nsites": 17,
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"elements": [
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"H",
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"density": 2.34454089180115,
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"volume": 215.03051289699002,
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"formula_full": "Sr2 Mg1 H8 O6",
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"spacegroup": 1
},
{
"id": "mp-1227157",
"created_at": "2022-09-04T14:47:25.704990Z",
"structure_string": "Ca5 Bi6 Cl12 O8\n1.0\n-2.785075 5.604708 11.099067\n2.785075 -5.604708 11.099067\n2.785075 5.604708 -11.099067\nCa Bi Cl O\n5 6 12 8\ndirect\n0.808065 0.308065 0.500000 Ca\n0.191935 0.691935 0.500000 Ca\n0.730774 0.500000 0.230774 Ca\n0.000000 0.000000 0.000000 Ca\n0.269226 0.500000 0.769226 Ca\n0.059464 0.803591 0.255873 Bi\n0.302040 0.302040 0.000000 Bi\n0.547719 0.803591 0.744127 Bi\n0.452281 0.196409 0.255873 Bi\n0.697960 0.697960 0.000000 Bi\n0.940536 0.196409 0.744127 Bi\n0.631300 0.131300 0.500000 Cl\n0.887624 0.622305 0.265319 Cl\n0.124521 0.124521 0.000000 Cl\n0.356986 0.622305 0.734681 Cl\n0.643014 0.377695 0.265319 Cl\n0.875479 0.875479 0.000000 Cl\n0.112376 0.377695 0.734681 Cl\n0.368700 0.868700 0.500000 Cl\n0.238627 0.000000 0.238627 Cl\n0.500000 0.500000 0.000000 Cl\n0.761373 0.000000 0.761373 Cl\n0.000000 0.500000 0.500000 Cl\n0.623120 0.994758 0.116144 O\n0.878613 0.506975 0.883856 O\n0.121387 0.005242 0.628362 O\n0.376880 0.493025 0.371638 O\n0.623120 0.506975 0.628362 O\n0.878613 0.994758 0.371638 O\n0.121387 0.493025 0.116144 O\n0.376880 0.005242 0.883856 O\n",
"nsites": 31,
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],
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"density": 4.8107450840377215,
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"volume": 693.0049719357191,
"volume_molar": 13.462495123795968,
"formula_full": "Ca5 Bi6 Cl12 O8",
"formula_reduced": "Ca5Bi6(Cl3O2)4",
"formula_anonymous": "A5B6C8D12",
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