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{
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"results": [
{
"id": "mp-1084749",
"created_at": "2022-09-04T14:47:32.287866Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n3.918609 0.000000 0.000000\n0.000000 3.918609 0.000000\n0.000000 0.000000 8.057996\nTi Zn Bi O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.778282 Bi\n0.000000 0.000000 0.221718 Bi\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.741570 O\n0.500000 0.500000 0.258430 O\n",
"nsites": 10,
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"elements": [
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"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ti-Zn",
"density": 8.417579458835107,
"density_atomic": 0.08081818433256985,
"volume": 123.73452933376511,
"volume_molar": 7.451467525202825,
"formula_full": "Ti1 Zn1 Bi2 O6",
"formula_reduced": "TiZn(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -66.27638669000001,
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"spacegroup": 123
},
{
"id": "mp-1245183",
"created_at": "2022-09-04T14:47:32.646415Z",
"structure_string": "Al40 O60\n1.0\n9.923295 0.013602 0.324894\n0.028867 11.100649 0.116163\n0.314393 0.122730 10.172926\nAl O\n40 60\ndirect\n0.153344 0.517206 0.520756 Al\n0.665228 0.140727 0.730852 Al\n0.940975 0.693055 0.374980 Al\n0.306800 0.595090 0.872194 Al\n0.448497 0.995541 0.631475 Al\n0.902255 0.349781 0.736344 Al\n0.189082 0.203989 0.507834 Al\n0.416209 0.141451 0.875274 Al\n0.251458 0.192159 0.197213 Al\n0.821753 0.565819 0.634794 Al\n0.749976 0.571118 0.900434 Al\n0.849964 0.066900 0.000677 Al\n0.691354 0.018034 0.447288 Al\n0.683586 0.845552 0.946502 Al\n0.038905 0.705364 0.755062 Al\n0.968783 0.312716 0.040672 Al\n0.123060 0.184384 0.812323 Al\n0.138895 0.940049 0.349124 Al\n0.555160 0.913180 0.245792 Al\n0.186667 0.927093 0.815188 Al\n0.463919 0.173725 0.425230 Al\n0.202285 0.743263 0.033303 Al\n0.437314 0.637615 0.364337 Al\n0.964915 0.150519 0.295845 Al\n0.279887 0.773636 0.567086 Al\n0.921525 0.139428 0.543424 Al\n0.862494 0.940404 0.740029 Al\n0.677048 0.331645 0.963740 Al\n0.638867 0.409955 0.436112 Al\n0.510823 0.561629 0.600786 Al\n0.461995 0.410332 0.214535 Al\n0.679262 0.775975 0.618098 Al\n0.503139 0.706871 0.099911 Al\n0.915694 0.412829 0.436080 Al\n0.102336 0.025307 0.072150 Al\n0.844502 0.522351 0.182705 Al\n0.353634 0.343906 0.992566 Al\n0.174450 0.498794 0.144098 Al\n0.863178 0.864193 0.203471 Al\n0.359865 0.372667 0.674067 Al\n0.348367 0.183893 0.042084 O\n0.312272 0.878154 0.695667 O\n0.837064 0.707244 0.530529 O\n0.647614 0.622908 0.687792 O\n0.004459 0.448969 0.124373 O\n0.771359 0.437315 0.546146 O\n0.009460 0.277047 0.427415 O\n0.021734 0.315675 0.866047 O\n0.003328 0.837654 0.313167 O\n0.473251 0.566729 0.195754 O\n0.584921 0.229296 0.863157 O\n0.073488 0.160566 0.650818 O\n0.821711 0.223682 0.670570 O\n0.375577 0.527567 0.732853 O\n0.837329 0.994899 0.582529 O\n0.518926 0.375303 0.046123 O\n0.154962 0.682596 0.876275 O\n0.556214 0.886841 0.068265 O\n0.757220 0.423014 0.819683 O\n0.287026 0.369956 0.180300 O\n0.297327 0.204429 0.357428 O\n0.731661 0.832931 0.772769 O\n0.251184 0.862960 0.434894 O\n0.808870 0.230615 0.034960 O\n0.776509 0.047177 0.846072 O\n0.586345 0.898653 0.553669 O\n0.582073 0.560859 0.426317 O\n0.016682 0.546727 0.399068 O\n0.025619 0.870683 0.757754 O\n0.650051 0.686311 0.979256 O\n0.722501 0.903047 0.308341 O\n0.289279 0.551987 0.406033 O\n0.851117 0.678668 0.225928 O\n0.886375 0.629532 0.792726 O\n0.157347 0.652773 0.165282 O\n0.794568 0.417549 0.309247 O\n0.064110 0.070605 0.420849 O\n0.432421 0.697789 0.542930 O\n0.021923 0.087357 0.932555 O\n0.828147 0.893248 0.029763 O\n0.374390 0.703386 0.980676 O\n0.070763 0.217979 0.151968 O\n0.346293 0.121676 0.568312 O\n0.531550 0.047997 0.334650 O\n0.597047 0.129222 0.558811 O\n0.161152 0.890884 0.992440 O\n0.469884 0.773413 0.265027 O\n0.812282 0.137367 0.391551 O\n0.252165 0.475357 0.975812 O\n0.209775 0.024010 0.203307 O\n0.142036 0.667184 0.611838 O\n0.252193 0.072738 0.838146 O\n0.533573 0.316981 0.338679 O\n0.514616 0.034427 0.783371 O\n0.324331 0.286482 0.822566 O\n0.986075 0.464176 0.630526 O\n0.761965 0.477512 0.044863 O\n0.516071 0.392562 0.588666 O\n0.222972 0.362221 0.573037 O\n0.936145 0.028227 0.168734 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0252387880674116,
"density_atomic": 0.08933986666778267,
"volume": 1119.3211242620037,
"volume_molar": 6.740709365947237,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -769.33739283,
"energy_per_atom": -7.6933739283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -728.11739283,
"band_gap": 3.4985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.335000Z",
"spacegroup": 1
},
{
"id": "mp-569251",
"created_at": "2022-09-04T14:47:32.050349Z",
"structure_string": "Lu28 Sb12\n1.0\n-7.866262 7.866262 4.433708\n7.866262 -7.866262 4.433708\n7.866262 7.866262 -4.433708\nLu Sb\n28 12\ndirect\n0.141173 0.641173 0.170481 Lu\n0.250000 0.250000 0.000000 Lu\n0.982621 0.335763 0.318383 Lu\n0.123413 0.883377 0.006791 Lu\n0.529307 0.029307 0.170481 Lu\n0.623413 0.616623 0.240036 Lu\n0.335763 0.017379 0.353142 Lu\n0.482621 0.164237 0.646858 Lu\n0.970693 0.141173 0.500000 Lu\n0.383377 0.623413 0.006791 Lu\n0.358827 0.529307 0.500000 Lu\n0.616623 0.376587 0.993209 Lu\n0.017379 0.664237 0.681617 Lu\n0.116623 0.123413 0.240036 Lu\n0.641173 0.470693 0.500000 Lu\n0.835763 0.482621 0.318383 Lu\n0.470693 0.970693 0.829519 Lu\n0.029307 0.858827 0.500000 Lu\n0.876587 0.116623 0.993209 Lu\n0.750000 0.750000 0.000000 Lu\n0.517379 0.835763 0.353142 Lu\n0.376587 0.383377 0.759964 Lu\n0.858827 0.358827 0.829519 Lu\n0.664237 0.982621 0.646858 Lu\n0.750000 0.250000 0.500000 Lu\n0.883377 0.876587 0.759964 Lu\n0.164237 0.517379 0.681617 Lu\n0.250000 0.750000 0.500000 Lu\n0.052850 0.250000 0.802850 Sb\n0.719681 0.780319 0.500000 Sb\n0.947150 0.750000 0.197150 Sb\n0.280319 0.219681 0.500000 Sb\n0.219681 0.719681 0.939362 Sb\n0.250000 0.447150 0.197150 Sb\n0.780319 0.280319 0.060638 Sb\n0.750000 0.947150 0.197150 Sb\n0.552850 0.750000 0.802850 Sb\n0.250000 0.052850 0.802850 Sb\n0.447150 0.250000 0.197150 Sb\n0.750000 0.552850 0.802850 Sb\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Lu",
"Sb"
],
"chemical_system": "Lu-Sb",
"density": 9.624001975357912,
"density_atomic": 0.036449879588712125,
"volume": 1097.397315199562,
"volume_molar": 16.521702754444625,
"formula_full": "Lu28 Sb12",
"formula_reduced": "Lu7Sb3",
"formula_anonymous": "A3B7",
"energy": -204.39132201,
"energy_per_atom": -5.10978305025,
"energy_above_hull": null,
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"energy_uncorrected": -202.08732201,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:14.938000Z",
"spacegroup": 140
},
{
"id": "mp-1098122",
"created_at": "2022-09-04T14:47:32.235260Z",
"structure_string": "K1 Mg6 Nb1\n1.0\n3.254480 -5.636925 0.000000\n3.254480 5.636925 0.000000\n0.000000 0.000000 5.124155\nK Mg Nb\n1 6 1\ndirect\n0.666667 0.333333 0.000000 K\n0.698772 0.849386 0.000000 Mg\n0.150614 0.301228 0.000000 Mg\n0.150614 0.849386 0.000000 Mg\n0.013388 0.506694 0.500000 Mg\n0.493306 0.986612 0.500000 Mg\n0.493306 0.506694 0.500000 Mg\n0.000000 0.000000 0.500000 Nb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Mg",
"Nb"
],
"chemical_system": "K-Mg-Nb",
"density": 2.453914543743557,
"density_atomic": 0.042551401576050266,
"volume": 188.00790816965096,
"volume_molar": 14.1526260873849,
"formula_full": "K1 Mg6 Nb1",
"formula_reduced": "KMg6Nb",
"formula_anonymous": "ABC6",
"energy": -18.39681459,
"energy_per_atom": -2.29960182375,
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"updated_at": "2021-11-28T01:38:16.323000Z",
"spacegroup": 187
},
{
"id": "mp-1247786",
"created_at": "2022-09-04T14:47:32.386162Z",
"structure_string": "Ce4 Se8\n1.0\n2.041259 3.544574 0.000000\n-4.090494 -0.004404 0.000000\n0.000000 0.000000 39.328855\nCe Se\n4 8\ndirect\n0.758302 0.516603 0.499850 Ce\n0.241698 0.483397 0.999850 Ce\n0.092270 0.184540 0.666597 Ce\n0.907730 0.815460 0.166597 Ce\n0.092590 0.185180 0.543071 Se\n0.907410 0.814820 0.043071 Se\n0.090683 0.181366 0.456868 Se\n0.909317 0.818634 0.956868 Se\n0.428945 0.857890 0.709662 Se\n0.571055 0.142110 0.209662 Se\n0.422582 0.845164 0.623452 Se\n0.577418 0.154836 0.123452 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 3.4737299992918866,
"density_atomic": 0.02105714513535248,
"volume": 569.8778216546272,
"volume_molar": 28.599037150052844,
"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -71.58593146,
"energy_per_atom": -5.965494288333333,
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"updated_at": "2021-11-28T01:38:16.039000Z",
"spacegroup": 36
},
{
"id": "mp-1185555",
"created_at": "2022-09-04T14:47:32.660357Z",
"structure_string": "Mg149 Ru1\n1.0\n13.789038 -7.961109 0.000000\n0.000000 15.922217 0.000000\n0.000000 0.000000 15.635547\nMg Ru\n149 1\ndirect\n0.397431 0.000340 -0.000000 Mg\n0.602908 0.000340 -0.000000 Mg\n0.189639 0.001780 -0.000000 Mg\n0.812143 0.001780 -0.000000 Mg\n0.998219 0.187857 -0.000000 Mg\n0.189639 0.187858 -0.000000 Mg\n0.397778 0.198889 -0.000000 Mg\n0.801112 0.198889 -0.000000 Mg\n0.599742 0.199484 -0.000000 Mg\n0.198308 0.396618 -0.000000 Mg\n0.397431 0.397091 -0.000000 Mg\n0.999660 0.397091 -0.000000 Mg\n0.800515 0.400258 -0.000000 Mg\n0.599742 0.400259 -0.000000 Mg\n0.400198 0.599802 -0.000000 Mg\n0.199603 0.599802 -0.000000 Mg\n0.801112 0.602222 -0.000000 Mg\n0.602908 0.602568 -0.000000 Mg\n0.999660 0.602568 -0.000000 Mg\n0.400198 0.800396 -0.000000 Mg\n0.603383 0.801692 -0.000000 Mg\n0.198308 0.801692 -0.000000 Mg\n0.998219 0.810361 -0.000000 Mg\n0.812143 0.810361 -0.000000 Mg\n0.063021 0.126042 0.156624 Mg\n0.063021 0.936979 0.156624 Mg\n0.873958 0.936980 0.156624 Mg\n0.066034 0.330749 0.165392 Mg\n0.264714 0.330749 0.165392 Mg\n0.066034 0.735287 0.165392 Mg\n0.669252 0.735287 0.165392 Mg\n0.669252 0.933966 0.165392 Mg\n0.264714 0.933966 0.165392 Mg\n0.066564 0.533282 0.165998 Mg\n0.466718 0.533282 0.165998 Mg\n0.466718 0.933436 0.165998 Mg\n0.266358 0.532716 0.166228 Mg\n0.467284 0.733642 0.166228 Mg\n0.266358 0.733643 0.166228 Mg\n0.467206 0.133694 0.166703 Mg\n0.666488 0.133694 0.166703 Mg\n0.467206 0.333512 0.166703 Mg\n0.866306 0.333512 0.166703 Mg\n0.866306 0.532794 0.166703 Mg\n0.666488 0.532794 0.166703 Mg\n0.666667 0.333334 0.166706 Mg\n0.865544 0.134456 0.167205 Mg\n0.268912 0.134456 0.167205 Mg\n0.865544 0.731088 0.167205 Mg\n0.198580 0.198966 0.330916 Mg\n0.000386 0.198966 0.330916 Mg\n0.000386 0.801421 0.330916 Mg\n0.801035 0.801421 0.330916 Mg\n0.198580 0.999614 0.330916 Mg\n0.801035 0.999614 0.330916 Mg\n-0.000000 0.000000 0.331788 Mg\n0.399323 0.999836 0.332692 Mg\n0.600513 0.999837 0.332692 Mg\n0.000163 0.399486 0.332692 Mg\n0.399323 0.399486 0.332692 Mg\n0.600513 0.600677 0.332692 Mg\n0.000163 0.600677 0.332692 Mg\n0.199976 0.399953 0.333020 Mg\n0.600047 0.800024 0.333020 Mg\n0.199976 0.800024 0.333020 Mg\n0.199999 0.600000 0.333351 Mg\n0.400000 0.600000 0.333351 Mg\n0.400000 0.800001 0.333351 Mg\n0.599816 0.199633 0.333509 Mg\n0.599816 0.400184 0.333509 Mg\n0.800367 0.400184 0.333509 Mg\n0.800068 0.199931 0.333647 Mg\n0.399862 0.199931 0.333647 Mg\n0.800068 0.600138 0.333647 Mg\n0.266061 0.133030 0.500000 Mg\n0.866970 0.133030 0.500000 Mg\n0.066576 0.133152 0.500000 Mg\n0.466853 0.133470 0.500000 Mg\n0.666618 0.133470 0.500000 Mg\n0.266380 0.332688 0.500000 Mg\n0.066309 0.332688 0.500000 Mg\n0.866529 0.333382 0.500000 Mg\n0.466853 0.333382 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.266469 0.532938 0.500000 Mg\n0.466876 0.533123 0.500000 Mg\n0.066246 0.533124 0.500000 Mg\n0.866529 0.533147 0.500000 Mg\n0.666618 0.533148 0.500000 Mg\n0.467062 0.733531 0.500000 Mg\n0.266469 0.733531 0.500000 Mg\n0.066309 0.733620 0.500000 Mg\n0.667312 0.733620 0.500000 Mg\n0.866970 0.733940 0.500000 Mg\n0.066576 0.933424 0.500000 Mg\n0.866848 0.933424 0.500000 Mg\n0.466876 0.933754 0.500000 Mg\n0.266380 0.933691 0.500000 Mg\n0.667312 0.933691 0.500000 Mg\n0.800068 0.199931 0.666352 Mg\n0.399862 0.199931 0.666352 Mg\n0.800068 0.600138 0.666352 Mg\n0.599816 0.199633 0.666491 Mg\n0.599816 0.400184 0.666491 Mg\n0.800367 0.400184 0.666491 Mg\n0.199999 0.600000 0.666649 Mg\n0.400000 0.600000 0.666649 Mg\n0.400000 0.800001 0.666649 Mg\n0.199976 0.399953 0.666980 Mg\n0.600047 0.800024 0.666980 Mg\n0.199976 0.800024 0.666980 Mg\n0.399323 0.999836 0.667308 Mg\n0.600513 0.999837 0.667308 Mg\n0.000163 0.399486 0.667308 Mg\n0.399323 0.399486 0.667308 Mg\n0.600513 0.600677 0.667308 Mg\n0.000163 0.600677 0.667308 Mg\n-0.000000 0.000000 0.668211 Mg\n0.198580 0.198966 0.669084 Mg\n0.000386 0.198966 0.669084 Mg\n0.000386 0.801421 0.669084 Mg\n0.801035 0.801421 0.669084 Mg\n0.198580 0.999614 0.669084 Mg\n0.801035 0.999614 0.669084 Mg\n0.865544 0.134456 0.832796 Mg\n0.268912 0.134456 0.832796 Mg\n0.865544 0.731088 0.832796 Mg\n0.666667 0.333334 0.833295 Mg\n0.467206 0.133694 0.833297 Mg\n0.666488 0.133694 0.833297 Mg\n0.467206 0.333512 0.833297 Mg\n0.866306 0.333512 0.833297 Mg\n0.866306 0.532794 0.833297 Mg\n0.666488 0.532794 0.833297 Mg\n0.266358 0.532716 0.833772 Mg\n0.467284 0.733642 0.833772 Mg\n0.266358 0.733643 0.833772 Mg\n0.066564 0.533282 0.834003 Mg\n0.466718 0.533282 0.834003 Mg\n0.466718 0.933436 0.834003 Mg\n0.066034 0.330749 0.834608 Mg\n0.264714 0.330749 0.834608 Mg\n0.066034 0.735287 0.834608 Mg\n0.669252 0.735287 0.834608 Mg\n0.669252 0.933966 0.834608 Mg\n0.264714 0.933966 0.834608 Mg\n0.063021 0.126042 0.843376 Mg\n0.063021 0.936979 0.843376 Mg\n0.873958 0.936980 0.843376 Mg\n-0.000000 0.000000 -0.000000 Ru\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ru"
],
"chemical_system": "Mg-Ru",
"density": 1.800673476563753,
"density_atomic": 0.04369589837413511,
"volume": 3432.816478921267,
"volume_molar": 13.781936026207628,
"formula_full": "Mg149 Ru1",
"formula_reduced": "Mg149Ru",
"formula_anonymous": "AB149",
"energy": -251.2942928,
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"energy_uncorrected": -251.2942928,
"band_gap": 0.0644999999999997,
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"updated_at": "2021-11-28T01:38:15Z",
"spacegroup": 187
},
{
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}