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"results": [
{
"id": "mp-1199482",
"created_at": "2022-09-04T14:43:19.571213Z",
"structure_string": "K8 Gd8 Sb8 Se36\n1.0\n0.000000 -8.469704 -0.000000\n9.696896 -4.234852 -6.296833\n9.742798 -4.234852 14.955416\nK Gd Sb Se\n8 8 8 36\ndirect\n0.636999 0.282345 0.943682 K\n0.136974 0.282345 0.943682 K\n0.363001 0.717655 0.056318 K\n0.863026 0.717655 0.056318 K\n0.081980 0.782564 0.556654 K\n0.578803 0.782564 0.556654 K\n0.918020 0.217436 0.443346 K\n0.421197 0.217436 0.443346 K\n0.042847 0.616414 0.796794 Gd\n0.543944 0.616414 0.796794 Gd\n0.957153 0.383586 0.203206 Gd\n0.456056 0.383586 0.203206 Gd\n0.841026 0.116415 0.703513 Gd\n0.339045 0.116415 0.703513 Gd\n0.158974 0.883585 0.296487 Gd\n0.660955 0.883585 0.296487 Gd\n0.961505 0.441839 0.635150 Sb\n0.038495 0.558161 0.364850 Sb\n0.097504 0.939070 0.865921 Sb\n0.902496 0.060930 0.134079 Sb\n0.468841 0.454148 0.608169 Sb\n0.531159 0.545852 0.391831 Sb\n0.575902 0.957069 0.891128 Sb\n0.424098 0.042931 0.108872 Sb\n0.820123 0.486024 0.873731 Se\n0.179877 0.513976 0.126269 Se\n0.609595 0.185542 0.595267 Se\n0.390405 0.814458 0.404733 Se\n0.325127 0.479909 0.869836 Se\n0.674873 0.520091 0.130164 Se\n0.193374 0.985361 0.627892 Se\n0.806626 0.014639 0.372108 Se\n0.701760 0.689371 0.907109 Se\n0.298240 0.310629 0.092891 Se\n0.694676 0.981627 0.629021 Se\n0.305324 0.018373 0.370979 Se\n0.205187 0.679869 0.909757 Se\n0.794813 0.320131 0.090243 Se\n0.113232 0.185654 0.587882 Se\n0.886768 0.814346 0.412118 Se\n0.829497 0.659025 0.681981 Se\n0.170503 0.340975 0.318019 Se\n0.509921 0.159719 0.820440 Se\n0.490079 0.840281 0.179560 Se\n0.333059 0.655595 0.678287 Se\n0.666941 0.344405 0.321713 Se\n0.012379 0.155556 0.819687 Se\n0.987621 0.844444 0.180313 Se\n0.705439 0.383012 0.719841 Se\n0.191708 0.383012 0.719841 Se\n0.294561 0.616988 0.280159 Se\n0.808292 0.616988 0.280159 Se\n0.924990 0.882835 0.780582 Se\n0.411592 0.882835 0.780582 Se\n0.075010 0.117165 0.219418 Se\n0.588408 0.117165 0.219418 Se\n0.272155 0.500000 0.500000 Se\n0.727845 0.500000 0.500000 Se\n0.727341 0.000000 -0.000000 Se\n0.272659 0.000000 -0.000000 Se\n",
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"elements": [
"K",
"Gd",
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],
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"density": 5.118183960126847,
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"formula_full": "K8 Gd8 Sb8 Se36",
"formula_reduced": "K2Gd2Sb2Se9",
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"band_gap": 0.9220000000000002,
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"updated_at": "2021-11-28T01:36:12.502000Z",
"spacegroup": 12
},
{
"id": "mp-19309",
"created_at": "2022-09-04T14:46:22.510825Z",
"structure_string": "Be6 Fe8 Si6 S2 O24\n1.0\n8.276551 0.000000 0.000000\n0.000000 8.276551 0.000000\n0.000000 0.000000 8.276551\nBe Fe Si S O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.333164 0.666836 0.333164 Fe\n0.666836 0.333164 0.333164 Fe\n0.833164 0.833164 0.166836 Fe\n0.166836 0.833164 0.833164 Fe\n0.833164 0.166836 0.833164 Fe\n0.666836 0.666836 0.666836 Fe\n0.166836 0.166836 0.166836 Fe\n0.333164 0.333164 0.666836 Fe\n0.750000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.750000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.140089 0.588097 0.860149 O\n0.859911 0.588097 0.139851 O\n0.411903 0.860149 0.859911 O\n0.588097 0.860149 0.140089 O\n0.860149 0.859911 0.411903 O\n0.139851 0.140089 0.411903 O\n0.359911 0.360149 0.911903 O\n0.140089 0.411903 0.139851 O\n0.859911 0.411903 0.860149 O\n0.588097 0.139851 0.859911 O\n0.411903 0.139851 0.140089 O\n0.860149 0.140089 0.588097 O\n0.139851 0.859911 0.588097 O\n0.911903 0.359911 0.360149 O\n0.360149 0.911903 0.359911 O\n0.639851 0.088097 0.359911 O\n0.911903 0.640089 0.639851 O\n0.640089 0.639851 0.911903 O\n0.088097 0.640089 0.360149 O\n0.088097 0.359911 0.639851 O\n0.360149 0.088097 0.640089 O\n0.359911 0.639851 0.088097 O\n0.640089 0.360149 0.088097 O\n0.639851 0.911903 0.640089 O\n",
"nsites": 46,
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"elements": [
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"S",
"O"
],
"chemical_system": "Be-Fe-O-S-Si",
"density": 3.2729061699569866,
"density_atomic": 0.08113526241595581,
"volume": 566.9544736809008,
"volume_molar": 7.422347054387175,
"formula_full": "Be6 Fe8 Si6 S2 O24",
"formula_reduced": "Be3Fe4Si3SO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -359.80676185000004,
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"energy_uncorrected": -324.26476185,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:27.343000Z",
"spacegroup": 218
},
{
"id": "mp-27709",
"created_at": "2022-09-04T14:42:21.490049Z",
"structure_string": "Bi48 Br56\n1.0\n9.194298 0.000000 0.000000\n0.000000 16.017282 0.000000\n0.000000 0.000000 24.462217\nBi Br\n48 56\ndirect\n0.821353 0.834477 0.805120 Bi\n0.821353 0.165523 0.194880 Bi\n0.678647 0.334477 0.694880 Bi\n0.678647 0.665523 0.305120 Bi\n0.178647 0.165523 0.194880 Bi\n0.178647 0.834477 0.805120 Bi\n0.321353 0.665523 0.305120 Bi\n0.321353 0.334477 0.694880 Bi\n0.816657 0.781900 0.950448 Bi\n0.816657 0.218100 0.049552 Bi\n0.683343 0.281900 0.549552 Bi\n0.683343 0.718100 0.450448 Bi\n0.183343 0.218100 0.049552 Bi\n0.183343 0.781900 0.950448 Bi\n0.316657 0.718100 0.450448 Bi\n0.316657 0.281900 0.549552 Bi\n0.744582 0.656354 0.851564 Bi\n0.744582 0.343646 0.148436 Bi\n0.755418 0.156354 0.648436 Bi\n0.755418 0.843646 0.351564 Bi\n0.255418 0.343646 0.148436 Bi\n0.255418 0.656354 0.851564 Bi\n0.244582 0.843646 0.351564 Bi\n0.244582 0.156354 0.648436 Bi\n0.000000 0.614509 0.932788 Bi\n0.000000 0.385491 0.067212 Bi\n0.500000 0.114509 0.567212 Bi\n0.500000 0.885491 0.432788 Bi\n0.000000 0.925605 0.898602 Bi\n0.000000 0.074395 0.101398 Bi\n0.500000 0.425605 0.601398 Bi\n0.500000 0.574395 0.398602 Bi\n0.000000 0.672123 0.766944 Bi\n0.000000 0.327877 0.233056 Bi\n0.500000 0.172123 0.733056 Bi\n0.500000 0.827877 0.266944 Bi\n0.000000 0.903691 0.599222 Bi\n0.000000 0.096309 0.400778 Bi\n0.500000 0.403691 0.900778 Bi\n0.500000 0.596309 0.099222 Bi\n0.000000 0.321672 0.855662 Bi\n0.000000 0.678328 0.144338 Bi\n0.500000 0.821672 0.644338 Bi\n0.500000 0.178328 0.355662 Bi\n0.000000 0.544315 0.587649 Bi\n0.000000 0.455685 0.412351 Bi\n0.500000 0.044315 0.912351 Bi\n0.500000 0.955685 0.087649 Bi\n0.808896 0.791663 0.669308 Br\n0.808896 0.208337 0.330692 Br\n0.691104 0.291663 0.830692 Br\n0.691104 0.708337 0.169308 Br\n0.191104 0.208337 0.330692 Br\n0.191104 0.791663 0.669308 Br\n0.308896 0.708337 0.169308 Br\n0.308896 0.291663 0.830692 Br\n0.777134 0.554210 0.664107 Br\n0.777134 0.445790 0.335893 Br\n0.722866 0.054210 0.835893 Br\n0.722866 0.945790 0.164107 Br\n0.222866 0.445790 0.335893 Br\n0.222866 0.554210 0.664107 Br\n0.277134 0.945790 0.164107 Br\n0.277134 0.054210 0.835893 Br\n0.693309 0.919436 0.560484 Br\n0.693309 0.080564 0.439516 Br\n0.806691 0.419436 0.939516 Br\n0.806691 0.580564 0.060484 Br\n0.306691 0.080564 0.439516 Br\n0.306691 0.919436 0.560484 Br\n0.193309 0.580564 0.060484 Br\n0.193309 0.419436 0.939516 Br\n0.723822 0.000000 0.000000 Br\n0.776178 0.500000 0.500000 Br\n0.276178 0.000000 0.000000 Br\n0.223822 0.500000 0.500000 Br\n0.000000 0.078044 0.556367 Br\n0.000000 0.921956 0.443633 Br\n0.500000 0.578044 0.943633 Br\n0.500000 0.421956 0.056367 Br\n0.000000 0.367974 0.608564 Br\n0.000000 0.632026 0.391436 Br\n0.500000 0.867974 0.891436 Br\n0.500000 0.132026 0.108564 Br\n0.000000 0.223330 0.755539 Br\n0.000000 0.776670 0.244461 Br\n0.500000 0.723330 0.744461 Br\n0.500000 0.276670 0.255539 Br\n0.000000 0.180401 0.939193 Br\n0.000000 0.819599 0.060807 Br\n0.500000 0.680401 0.560807 Br\n0.500000 0.319599 0.439193 Br\n0.000000 0.994463 0.696004 Br\n0.000000 0.005537 0.303996 Br\n0.500000 0.494463 0.803996 Br\n0.500000 0.505537 0.196004 Br\n0.000000 0.719103 0.540230 Br\n0.000000 0.280897 0.459770 Br\n0.500000 0.219103 0.959770 Br\n0.500000 0.780897 0.040230 Br\n0.000000 0.460690 0.789046 Br\n0.000000 0.539310 0.210954 Br\n0.500000 0.960690 0.710954 Br\n0.500000 0.039310 0.289046 Br\n",
"nsites": 104,
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"elements": [
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"Br"
],
"chemical_system": "Bi-Br",
"density": 6.686272523317538,
"density_atomic": 0.028868892767088487,
"volume": 3602.4935503783336,
"volume_molar": 20.8603108147793,
"formula_full": "Bi48 Br56",
"formula_reduced": "Bi6Br7",
"formula_anonymous": "A6B7",
"energy": -359.80652058,
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"updated_at": "2021-11-28T01:35:45.797000Z",
"spacegroup": 58
},
{
"id": "mp-849990",
"created_at": "2022-09-04T14:43:43.848424Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n-5.304354 0.000000 0.000000\n-0.074023 -9.147826 0.000000\n2.390797 4.423008 10.389768\nLi Mn B O\n4 8 8 24\ndirect\n0.692110 0.837181 0.666737 Li\n0.452623 0.577336 0.168944 Li\n0.325338 0.155596 0.348159 Li\n0.170713 0.330860 0.656853 Li\n0.922003 0.755479 0.132915 Mn\n0.856546 0.352360 0.378360 Mn\n0.655214 0.144949 0.628119 Mn\n0.419176 0.233781 0.131333 Mn\n0.595558 0.781818 0.881830 Mn\n0.344686 0.841908 0.386607 Mn\n0.167380 0.638842 0.627244 Mn\n0.085477 0.282611 0.886032 Mn\n0.902376 0.412801 0.133360 B\n0.856453 0.021102 0.382293 B\n0.649313 0.478971 0.626910 B\n0.404791 0.893663 0.138808 B\n0.589321 0.114313 0.868796 B\n0.356006 0.502537 0.372753 B\n0.146143 0.974548 0.627536 B\n0.096040 0.616383 0.867635 B\n0.926425 0.866731 0.320097 O\n0.782476 0.540655 0.125572 O\n0.799765 0.309884 0.179350 O\n0.882300 0.463862 0.585883 O\n0.603309 0.843310 0.075497 O\n0.938556 0.693601 0.952488 O\n0.632207 0.038526 0.435663 O\n0.676203 0.969419 0.840917 O\n0.459448 0.619322 0.349965 O\n0.671166 0.217192 0.815018 O\n0.432935 0.344516 0.321702 O\n0.559626 0.632092 0.670670 O\n0.316293 0.038872 0.162142 O\n0.511143 0.349530 0.620080 O\n0.305528 0.785040 0.182371 O\n0.384515 0.961392 0.588536 O\n0.138240 0.377432 0.092739 O\n0.410883 0.172998 0.947582 O\n0.168098 0.523651 0.445046 O\n0.186799 0.712530 0.810752 O\n0.000299 0.149984 0.394659 O\n0.153523 0.464530 0.835772 O\n0.048912 0.125438 0.668791 O\n0.016690 0.843139 0.620394 O\n",
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"elements": [
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"density": 3.0887033651474067,
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"volume": 504.14590683613284,
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"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
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"energy": -359.80150524,
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"updated_at": "2021-11-28T01:36:19.606000Z",
"spacegroup": 1
},
{
"id": "mp-17103",
"created_at": "2022-09-04T14:41:01.111445Z",
"structure_string": "Sr3 Ta6 Si4 O26\n1.0\n4.517530 -7.824591 0.000000\n4.517530 7.824591 0.000000\n0.000000 0.000000 7.741880\nSr Ta Si O\n3 6 4 26\ndirect\n0.403018 0.403018 0.500000 Sr\n0.000000 0.596982 0.500000 Sr\n0.596982 0.000000 0.500000 Sr\n0.000000 0.238533 0.754007 Ta\n0.761467 0.761467 0.754007 Ta\n0.238533 0.000000 0.245993 Ta\n0.761467 0.761467 0.245993 Ta\n0.238533 0.000000 0.754007 Ta\n0.000000 0.238533 0.245993 Ta\n0.666667 0.333333 0.209320 Si\n0.666667 0.333333 0.790680 Si\n0.333333 0.666667 0.790680 Si\n0.333333 0.666667 0.209320 Si\n0.000000 0.221391 0.500000 O\n0.778609 0.778609 0.500000 O\n0.221391 0.000000 0.500000 O\n0.508909 0.685950 0.291238 O\n0.314050 0.822960 0.291238 O\n0.177040 0.491091 0.291238 O\n0.491091 0.177040 0.708762 O\n0.177040 0.491091 0.708762 O\n0.508909 0.685950 0.708762 O\n0.314050 0.822960 0.708762 O\n0.685950 0.508909 0.291238 O\n0.822960 0.314050 0.291238 O\n0.822960 0.314050 0.708762 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.279294 0.000000 0.000000 O\n0.720706 0.720706 0.000000 O\n0.000000 0.279294 0.000000 O\n0.814623 0.000000 0.234627 O\n0.185377 0.185377 0.765373 O\n0.000000 0.814623 0.765373 O\n0.000000 0.814623 0.234627 O\n0.185377 0.185377 0.234627 O\n0.814623 0.000000 0.765373 O\n0.491091 0.177040 0.291238 O\n0.685950 0.508909 0.708762 O\n",
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"elements": [
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"volume": 547.317232322382,
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"formula_full": "Sr3 Ta6 Si4 O26",
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{
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"id": "mp-1204010",
"created_at": "2022-09-04T14:47:34.890224Z",
"structure_string": "K4 Lu4 S8 O40\n1.0\n8.174213 0.000000 0.000000\n0.000000 10.001259 0.000000\n0.000000 1.649786 10.736302\nK Lu S O\n4 4 8 40\ndirect\n0.268045 0.585528 0.366301 K\n0.768045 0.914472 0.633699 K\n0.731955 0.414472 0.633699 K\n0.231955 0.085528 0.366301 K\n0.765060 0.533318 0.182428 Lu\n0.265060 0.966682 0.817572 Lu\n0.234940 0.466682 0.817572 Lu\n0.734940 0.033318 0.182428 Lu\n0.727191 0.208617 0.383000 S\n0.227191 0.291383 0.617000 S\n0.272809 0.791383 0.617000 S\n0.772809 0.708617 0.383000 S\n0.852466 0.310874 0.969406 S\n0.352466 0.189126 0.030594 S\n0.147534 0.689126 0.030594 S\n0.647534 0.810874 0.969406 S\n0.588673 0.149048 0.317047 O\n0.088673 0.350952 0.682953 O\n0.411327 0.850952 0.682953 O\n0.911327 0.649048 0.317047 O\n0.711457 0.181339 0.518482 O\n0.211457 0.318661 0.481518 O\n0.288543 0.818661 0.481518 O\n0.788543 0.681339 0.518482 O\n0.726794 0.360385 0.341616 O\n0.226794 0.139615 0.658384 O\n0.273206 0.639615 0.658384 O\n0.773206 0.860385 0.341616 O\n0.878900 0.147834 0.336795 O\n0.378900 0.352166 0.663205 O\n0.121100 0.852166 0.663205 O\n0.621100 0.647834 0.336795 O\n0.020133 0.372208 0.938200 O\n0.520133 0.127792 0.061800 O\n0.979867 0.627792 0.061800 O\n0.479867 0.872208 0.938200 O\n0.881123 0.188372 0.063698 O\n0.381123 0.311628 0.936302 O\n0.118877 0.811628 0.936302 O\n0.618877 0.688372 0.063698 O\n0.755852 0.409028 0.031060 O\n0.255852 0.090972 0.968940 O\n0.244148 0.590972 0.968940 O\n0.744148 0.909028 0.031060 O\n0.772035 0.278660 0.858929 O\n0.272035 0.221340 0.141071 O\n0.227965 0.721340 0.141071 O\n0.727965 0.778660 0.858929 O\n0.506799 0.530726 0.799540 O\n0.006799 0.969274 0.200460 O\n0.493201 0.469274 0.200460 O\n0.993201 0.030726 0.799540 O\n0.522636 0.053999 0.788985 O\n0.022636 0.446001 0.211015 O\n0.477364 0.946001 0.211015 O\n0.977364 0.553999 0.788985 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Lu",
"S",
"O"
],
"chemical_system": "K-Lu-O-S",
"density": 3.316007572451983,
"density_atomic": 0.06380176356932007,
"volume": 877.7186846748598,
"volume_molar": 9.438831190703679,
"formula_full": "K4 Lu4 S8 O40",
"formula_reduced": "KLu(SO5)2",
"formula_anonymous": "ABC2D10",
"energy": -359.7645038,
"energy_per_atom": -6.4243661392857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.2845038,
"band_gap": 0.2412999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0009271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.801000Z",
"spacegroup": 14
}
]
}