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{
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"results": [
{
"id": "mp-1225940",
"created_at": "2022-09-04T14:39:07.083417Z",
"structure_string": "K60 Ga18 As38\n1.0\n0.000712 0.000314 15.835991\n-8.480010 14.686088 -5.278755\n-8.479207 -14.685834 -5.279346\nK Ga As\n60 18 38\ndirect\n0.586319 0.116887 0.393131 K\n0.253391 0.116589 0.393493 K\n0.920596 0.116916 0.393122 K\n0.803727 0.276261 0.883157 K\n0.469419 0.276278 0.883152 K\n0.136829 0.276986 0.883481 K\n0.859941 0.606487 0.723080 K\n0.527635 0.606903 0.723825 K\n0.193267 0.606886 0.723794 K\n0.080350 0.883112 0.606870 K\n0.746066 0.883086 0.606880 K\n0.413275 0.883412 0.606505 K\n0.862942 0.723744 0.116849 K\n0.529835 0.723012 0.116521 K\n0.197253 0.723726 0.116852 K\n0.806724 0.393512 0.276922 K\n0.473404 0.393118 0.276209 K\n0.139033 0.393096 0.276178 K\n0.749885 0.333093 0.666624 K\n0.416721 0.333360 0.666856 K\n0.083296 0.333348 0.666573 K\n0.916780 0.666905 0.333373 K\n0.583370 0.666649 0.333424 K\n0.249950 0.666643 0.333149 K\n0.698356 0.008466 0.818650 K\n0.353194 0.008521 0.818716 K\n0.023974 0.009336 0.813142 K\n0.014722 0.803754 0.990645 K\n0.689805 0.810133 0.991493 K\n0.344655 0.810196 0.991456 K\n0.534458 0.181296 0.189836 K\n0.210997 0.186813 0.196182 K\n0.879664 0.181381 0.189897 K\n0.968306 0.991532 0.181344 K\n0.642698 0.990669 0.186871 K\n0.313475 0.991483 0.181289 K\n0.651940 0.196239 0.009344 K\n0.322009 0.189807 0.008541 K\n0.976864 0.189870 0.008510 K\n0.132212 0.818703 0.810165 K\n0.787003 0.818623 0.810102 K\n0.455661 0.813176 0.803806 K\n0.975104 0.064557 0.610900 K\n0.308659 0.064460 0.611861 K\n0.642196 0.064388 0.611796 K\n0.244223 0.547408 0.935555 K\n0.577845 0.547382 0.935614 K\n0.910578 0.546249 0.935463 K\n0.030370 0.388103 0.452497 K\n0.364166 0.389002 0.453568 K\n0.696712 0.388019 0.452478 K\n0.358011 0.935541 0.388138 K\n0.691569 0.935447 0.389101 K\n0.024464 0.935610 0.388203 K\n0.088820 0.452619 0.064387 K\n0.422444 0.452589 0.064443 K\n0.756092 0.453749 0.064538 K\n0.302498 0.610994 0.546435 K\n0.636293 0.611896 0.547499 K\n0.969960 0.611981 0.547523 K\n0.767609 0.775176 0.280442 Ga\n0.435893 0.774781 0.280244 Ga\n0.101622 0.775397 0.279309 Ga\n0.661126 0.505561 0.225253 Ga\n0.326211 0.503989 0.224646 Ga\n0.992444 0.505292 0.224819 Ga\n0.822249 0.720661 0.496022 Ga\n0.487175 0.719530 0.494715 Ga\n0.155606 0.719722 0.494474 Ga\n0.899056 0.224823 0.719556 Ga\n0.565046 0.224604 0.720693 Ga\n0.230774 0.225219 0.719756 Ga\n0.005540 0.494439 0.774747 Ga\n0.674222 0.494708 0.775179 Ga\n0.340456 0.496011 0.775354 Ga\n0.844418 0.279340 0.503980 Ga\n0.511063 0.280279 0.505527 Ga\n0.179492 0.280470 0.505285 Ga\n0.785477 0.882716 0.228047 As\n0.454846 0.882450 0.227944 As\n0.120029 0.883437 0.226635 As\n0.572321 0.345595 0.117584 As\n0.236522 0.343278 0.116663 As\n0.902744 0.345325 0.117323 As\n0.893357 0.773334 0.656757 As\n0.557451 0.771921 0.654679 As\n0.226830 0.772044 0.654469 As\n0.881189 0.117286 0.771954 As\n0.546639 0.116566 0.773366 As\n0.211820 0.117547 0.772055 As\n0.094346 0.654402 0.882414 As\n0.763923 0.654676 0.882678 As\n0.430143 0.656723 0.883338 As\n0.773308 0.226666 0.343243 As\n0.439835 0.227957 0.345530 As\n0.109214 0.228078 0.345320 As\n0.844087 0.835072 0.446671 As\n0.510099 0.834606 0.446227 As\n0.177001 0.835097 0.445742 As\n0.675493 0.611629 0.165310 As\n0.341949 0.610680 0.164887 As\n0.009049 0.611625 0.164923 As\n0.731157 0.554254 0.389344 As\n0.397327 0.553333 0.388394 As\n0.063787 0.553765 0.388395 As\n0.822580 0.164927 0.553330 As\n0.489666 0.164903 0.554257 As\n0.156568 0.165394 0.553772 As\n0.991174 0.388369 0.834688 As\n0.657618 0.388376 0.835077 As\n0.324717 0.389320 0.835113 As\n0.935509 0.445746 0.610658 As\n0.602878 0.446234 0.611602 As\n0.269338 0.446666 0.611605 As\n0.833334 0.000005 -0.000000 As\n0.333331 0.000002 -0.000001 As\n",
"nsites": 116,
"nelements": 3,
"elements": [
"K",
"Ga",
"As"
],
"chemical_system": "As-Ga-K",
"density": 2.7147406310125035,
"density_atomic": 0.029411470055174808,
"volume": 3944.039511877114,
"volume_molar": 20.475483709935926,
"formula_full": "K60 Ga18 As38",
"formula_reduced": "K30Ga9As19",
"formula_anonymous": "A9B19C30",
"energy": -353.81773106,
"energy_per_atom": -3.0501528539655176,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -353.81773106,
"band_gap": 0.1837999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.431000Z",
"spacegroup": 148
},
{
"id": "mp-1030534",
"created_at": "2022-09-04T14:43:05.764159Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.699016 -2.942782 0.000000\n1.699016 2.942782 0.000000\n0.000000 0.000000 40.802679\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.705663 Te\n0.666667 0.333333 0.421897 Te\n0.666667 0.333333 0.513714 Te\n0.333333 0.666667 0.613324 Te\n0.333333 0.666667 0.093829 Mo\n0.333333 0.666667 0.467805 Mo\n0.666667 0.333333 0.281776 W\n0.666667 0.333333 0.659498 W\n0.666667 0.333333 0.053415 Se\n0.666667 0.333333 0.134226 Se\n0.333333 0.666667 0.318724 S\n0.333333 0.666667 0.244877 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.2582440428423025,
"density_atomic": 0.029410811793132433,
"volume": 408.0132192339573,
"volume_molar": 20.475941984730248,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy": -83.91665797,
"energy_per_atom": -6.993054830833334,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -80.27865797,
"band_gap": 0.7616,
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"is_magnetic": false,
"total_magnetization": 0.0001053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.359000Z",
"spacegroup": 156
},
{
"id": "mp-1101036",
"created_at": "2022-09-04T14:48:08.142689Z",
"structure_string": "Tl90 Sb10 Te60\n1.0\n7.793327 -0.032717 -4.432237\n-2.490477 7.385100 -4.432370\n1.218186 1.687365 92.629826\nTl Sb Te\n90 10 60\ndirect\n0.007142 0.513110 0.931508 Tl\n0.196771 0.991777 0.968397 Tl\n0.487373 0.692369 0.968429 Tl\n0.307871 0.801916 0.931493 Tl\n0.009481 0.511326 0.831416 Tl\n0.199015 0.992354 0.868643 Tl\n0.692434 0.196859 0.968424 Tl\n0.513012 0.307906 0.931496 Tl\n0.502239 0.502234 0.900436 Tl\n0.487502 0.694197 0.868655 Tl\n0.304653 0.802836 0.831410 Tl\n0.802005 0.007092 0.931508 Tl\n0.991815 0.487188 0.968405 Tl\n0.008417 0.512183 0.731470 Tl\n0.196784 0.990830 0.768501 Tl\n0.694212 0.199062 0.868655 Tl\n0.511244 0.304675 0.831414 Tl\n0.498455 0.498445 0.799688 Tl\n0.488330 0.694221 0.768505 Tl\n0.306155 0.802506 0.731458 Tl\n0.802830 0.009472 0.831416 Tl\n0.992293 0.487378 0.868642 Tl\n0.008902 0.511838 0.631454 Tl\n0.197672 0.991468 0.668570 Tl\n0.694236 0.196772 0.768508 Tl\n0.512068 0.306185 0.731459 Tl\n0.500730 0.500731 0.700156 Tl\n0.488099 0.694227 0.668569 Tl\n0.305520 0.802666 0.631435 Tl\n0.802538 0.008385 0.731469 Tl\n0.990800 0.488238 0.768501 Tl\n0.008844 0.511953 0.531474 Tl\n0.197291 0.991296 0.568534 Tl\n0.694268 0.197695 0.668577 Tl\n0.511691 0.305571 0.631441 Tl\n0.499553 0.499557 0.599917 Tl\n0.488156 0.694097 0.568537 Tl\n0.305843 0.802690 0.531454 Tl\n0.802683 0.008792 0.631447 Tl\n0.991365 0.488036 0.668567 Tl\n0.008635 0.511964 0.431433 Tl\n0.197317 0.991208 0.468553 Tl\n0.694158 0.197310 0.568546 Tl\n0.511844 0.305903 0.531463 Tl\n0.500447 0.500443 0.500083 Tl\n0.488309 0.694429 0.468559 Tl\n0.305732 0.802305 0.431423 Tl\n0.802709 0.008704 0.531466 Tl\n0.991156 0.488047 0.568526 Tl\n0.009200 0.511762 0.331499 Tl\n0.197462 0.991615 0.368531 Tl\n0.694480 0.197334 0.468565 Tl\n0.511901 0.305773 0.431431 Tl\n0.499270 0.499269 0.399844 Tl\n0.487932 0.693815 0.368541 Tl\n0.305764 0.803228 0.331492 Tl\n0.802328 0.008532 0.431430 Tl\n0.991098 0.488162 0.468546 Tl\n0.007707 0.512622 0.231358 Tl\n0.197170 0.990528 0.268584 Tl\n0.693845 0.197493 0.368542 Tl\n0.511670 0.305780 0.331495 Tl\n0.501545 0.501555 0.300312 Tl\n0.488756 0.695325 0.268586 Tl\n0.305788 0.800938 0.231345 Tl\n0.803216 0.009170 0.331499 Tl\n0.991583 0.487817 0.368530 Tl\n0.008185 0.512812 0.131595 Tl\n0.197995 0.992908 0.168492 Tl\n0.695347 0.197164 0.268591 Tl\n0.512498 0.305803 0.231345 Tl\n0.003468 0.003484 0.100691 Tl\n0.497761 0.497766 0.199564 Tl\n0.486988 0.692094 0.168504 Tl\n0.307566 0.803141 0.131576 Tl\n0.800985 0.007646 0.231357 Tl\n0.990518 0.488674 0.268584 Tl\n0.007811 0.513547 0.031314 Tl\n0.200275 0.992125 0.068674 Tl\n0.692129 0.198084 0.168507 Tl\n0.512627 0.307631 0.131571 Tl\n0.996532 0.996516 0.999309 Tl\n0.486706 0.694854 0.068718 Tl\n0.305129 0.799584 0.031291 Tl\n0.803229 0.008223 0.131603 Tl\n0.992858 0.486890 0.168492 Tl\n0.694871 0.200416 0.068709 Tl\n0.513295 0.305146 0.031282 Tl\n0.799725 0.007875 0.031326 Tl\n0.992189 0.486453 0.068686 Tl\n0.995613 0.995623 0.899108 Sb\n0.508551 0.508590 0.001727 Sb\n0.002291 0.002288 0.800454 Sb\n0.998765 0.998782 0.699752 Sb\n0.000700 0.000701 0.600139 Sb\n0.001235 0.001218 0.400248 Sb\n0.997709 0.997712 0.299546 Sb\n0.999300 0.999298 0.499861 Sb\n0.004387 0.004377 0.200892 Sb\n0.491449 0.491410 0.098273 Sb\n0.246394 0.246287 0.949285 Te\n0.148568 0.318858 0.899905 Te\n0.318831 0.850599 0.899912 Te\n0.230693 0.230599 0.846116 Te\n0.752292 0.752342 0.950443 Te\n0.149200 0.320173 0.800043 Te\n0.680107 0.148508 0.899884 Te\n0.320302 0.851284 0.800055 Te\n0.850533 0.680234 0.899899 Te\n0.236331 0.236156 0.747231 Te\n0.770342 0.770408 0.854083 Te\n0.148666 0.319461 0.699985 Te\n0.680093 0.149155 0.800026 Te\n0.319574 0.851131 0.699997 Te\n0.851250 0.680235 0.800038 Te\n0.233396 0.233231 0.646649 Te\n0.763078 0.763283 0.752655 Te\n0.148894 0.319830 0.600011 Te\n0.680287 0.148648 0.699970 Te\n0.319827 0.851182 0.600011 Te\n0.851021 0.680323 0.699977 Te\n0.235157 0.235069 0.547015 Te\n0.766871 0.766998 0.653392 Te\n0.148862 0.319751 0.499995 Te\n0.680294 0.148906 0.600008 Te\n0.319706 0.851094 0.499992 Te\n0.851139 0.680249 0.600005 Te\n0.233129 0.233002 0.446608 Te\n0.764843 0.764931 0.552985 Te\n0.148979 0.319677 0.400023 Te\n0.680173 0.148818 0.499989 Te\n0.319713 0.851352 0.400030 Te\n0.851106 0.680170 0.499989 Te\n0.236922 0.236717 0.347345 Te\n0.766604 0.766769 0.453351 Te\n0.148750 0.319765 0.299962 Te\n0.680426 0.148869 0.400003 Te\n0.319907 0.850845 0.299974 Te\n0.851334 0.680539 0.400015 Te\n0.229659 0.229592 0.245917 Te\n0.763669 0.763844 0.352769 Te\n0.149467 0.319766 0.200101 Te\n0.679698 0.148716 0.299945 Te\n0.319893 0.851492 0.200116 Te\n0.850800 0.679827 0.299957 Te\n0.247708 0.247658 0.149557 Te\n0.769307 0.769401 0.253884 Te\n0.178619 0.349081 0.099686 Te\n0.681169 0.149401 0.200088 Te\n0.349477 0.818513 0.099749 Te\n0.851432 0.681141 0.200095 Te\n0.273697 0.273632 0.054752 Te\n0.753606 0.753713 0.150715 Te\n0.181282 0.351793 0.000222 Te\n0.647975 0.178753 0.099720 Te\n0.352025 0.821247 0.000280 Te\n0.818718 0.648207 0.099778 Te\n0.726302 0.726368 0.045248 Te\n0.650523 0.181487 0.000251 Te\n0.821381 0.650919 0.000314 Te\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"Te"
],
"chemical_system": "Sb-Te-Tl",
"density": 8.322443048216527,
"density_atomic": 0.029408094607123295,
"volume": 5440.6789061826685,
"volume_molar": 20.477833876871788,
"formula_full": "Tl90 Sb10 Te60",
"formula_reduced": "Tl9SbTe6",
"formula_anonymous": "AB6C9",
"energy": -513.34548332,
"energy_per_atom": -3.20840927075,
"energy_above_hull": null,
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"energy_uncorrected": -488.02548332,
"band_gap": 0.5497999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.561000Z",
"spacegroup": 85
},
{
"id": "mp-555833",
"created_at": "2022-09-04T14:43:59.839153Z",
"structure_string": "Hg6 As16 S16 Br12\n1.0\n11.956066 0.000000 0.000000\n0.000000 10.200968 0.000000\n0.000000 4.521828 13.941160\nHg As S Br\n6 16 16 12\ndirect\n0.778702 0.241365 0.693608 Hg\n0.278702 0.758635 0.806392 Hg\n0.721298 0.241365 0.193608 Hg\n0.221298 0.758635 0.306392 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.914802 0.621776 0.581597 As\n0.174391 0.131864 0.475770 As\n0.365492 0.387160 0.493210 As\n0.325609 0.131864 0.975770 As\n0.854158 0.627984 0.182587 As\n0.674391 0.868136 0.024230 As\n0.145842 0.372016 0.817413 As\n0.354158 0.372016 0.317413 As\n0.825609 0.868136 0.524230 As\n0.085198 0.378224 0.418403 As\n0.634508 0.612840 0.506790 As\n0.134508 0.387160 0.993210 As\n0.865492 0.612840 0.006790 As\n0.414802 0.378224 0.918403 As\n0.585198 0.621776 0.081597 As\n0.645842 0.627984 0.682587 As\n0.180079 0.461974 0.278422 S\n0.680079 0.538026 0.221578 S\n0.319921 0.461974 0.778422 S\n0.303437 0.484339 0.999649 S\n0.819921 0.538026 0.721578 S\n0.306233 0.172266 0.574781 S\n0.292739 0.152237 0.351619 S\n0.693767 0.827734 0.425219 S\n0.806233 0.827734 0.925219 S\n0.792739 0.847763 0.148381 S\n0.207261 0.152237 0.851619 S\n0.196563 0.484339 0.499649 S\n0.696563 0.515661 0.000351 S\n0.193767 0.172266 0.074781 S\n0.803437 0.515661 0.500351 S\n0.707261 0.847763 0.648381 S\n0.534667 0.158929 0.164121 Br\n0.383341 0.787207 0.556224 Br\n0.034667 0.841071 0.335879 Br\n0.116659 0.787207 0.056224 Br\n0.421264 0.737461 0.269147 Br\n0.965333 0.158929 0.664121 Br\n0.883341 0.212793 0.943776 Br\n0.616659 0.212793 0.443776 Br\n0.078736 0.737461 0.769147 Br\n0.921264 0.262539 0.230853 Br\n0.465333 0.841071 0.835879 Br\n0.578736 0.262539 0.730853 Br\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Hg",
"As",
"S",
"Br"
],
"chemical_system": "As-Br-Hg-S",
"density": 3.783550842649704,
"density_atomic": 0.029406369083366794,
"volume": 1700.311924204258,
"volume_molar": 20.479035486928986,
"formula_full": "Hg6 As16 S16 Br12",
"formula_reduced": "Hg3As8(S4Br3)2",
"formula_anonymous": "A3B6C8D8",
"energy": -189.52293015,
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"energy_uncorrected": -175.06693015,
"band_gap": 1.9677,
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"total_magnetization": 7.13e-05,
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"updated_at": "2021-11-28T01:36:23.815000Z",
"spacegroup": 14
},
{
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