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{
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{
"id": "mp-571582",
"created_at": "2022-09-04T14:39:28.723616Z",
"structure_string": "Tl4 Hg12 Sb8 Br12\n1.0\n6.763563 0.000000 0.000000\n0.000000 13.485345 0.000000\n0.000000 0.000000 13.518030\nTl Hg Sb Br\n4 12 8 12\ndirect\n0.998122 0.750000 0.757528 Tl\n0.001878 0.750000 0.257528 Tl\n0.998122 0.250000 0.742472 Tl\n0.001878 0.250000 0.242472 Tl\n0.467056 0.000000 0.750000 Hg\n0.535682 0.750000 0.013243 Hg\n0.467056 0.500000 0.750000 Hg\n0.532944 0.000000 0.250000 Hg\n0.464318 0.250000 0.986757 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.535682 0.250000 0.486757 Hg\n0.464318 0.750000 0.513243 Hg\n0.532944 0.500000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.371706 0.943654 0.559865 Sb\n0.628294 0.943654 0.059865 Sb\n0.371706 0.556346 0.559865 Sb\n0.628294 0.556346 0.059865 Sb\n0.371706 0.443654 0.940135 Sb\n0.371706 0.056346 0.940135 Sb\n0.628294 0.443654 0.440135 Sb\n0.628294 0.056346 0.440135 Sb\n0.532898 0.750000 0.797483 Br\n0.532898 0.250000 0.702517 Br\n0.896874 0.250000 0.990598 Br\n0.898793 0.000000 0.750000 Br\n0.467102 0.750000 0.297483 Br\n0.898793 0.500000 0.750000 Br\n0.103126 0.750000 0.009402 Br\n0.101207 0.500000 0.250000 Br\n0.896874 0.750000 0.509402 Br\n0.101207 0.000000 0.250000 Br\n0.103126 0.250000 0.490598 Br\n0.467102 0.250000 0.202517 Br\n",
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],
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"formula_full": "Tl4 Hg12 Sb8 Br12",
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"updated_at": "2021-11-28T01:34:25.254000Z",
"spacegroup": 57
},
{
"id": "mp-569687",
"created_at": "2022-09-04T14:43:52.512296Z",
"structure_string": "Cu4 Hg4 Se4 Cl4\n1.0\n4.251609 0.000000 0.000000\n0.000000 7.173992 0.000000\n0.000000 0.000000 13.087809\nCu Hg Se Cl\n4 4 4 4\ndirect\n0.500000 0.751250 0.457611 Cu\n0.500000 0.251250 0.042389 Cu\n0.500000 0.248750 0.542389 Cu\n0.500000 0.748750 0.957611 Cu\n0.000000 0.606330 0.236742 Hg\n0.000000 0.106330 0.263258 Hg\n0.000000 0.393670 0.763258 Hg\n0.000000 0.893670 0.736742 Hg\n0.000000 0.832205 0.388766 Se\n0.000000 0.667795 0.888766 Se\n0.000000 0.167795 0.611234 Se\n0.000000 0.332205 0.111234 Se\n0.500000 0.853449 0.119313 Cl\n0.500000 0.353449 0.380687 Cl\n0.500000 0.146551 0.880687 Cl\n0.500000 0.646551 0.619313 Cl\n",
"nsites": 16,
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"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Cu-Hg-Se",
"density": 6.298687150328881,
"density_atomic": 0.040081025849326934,
"volume": 399.19137948582926,
"volume_molar": 15.024916734014,
"formula_full": "Cu4 Hg4 Se4 Cl4",
"formula_reduced": "CuHgSeCl",
"formula_anonymous": "ABCD",
"energy": -48.84464735,
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"updated_at": "2021-11-28T01:36:24.629000Z",
"spacegroup": 55
},
{
"id": "mp-972071",
"created_at": "2022-09-04T14:40:14.709182Z",
"structure_string": "V3 Mo1\n1.0\n0.000000 3.037296 3.037296\n3.037296 0.000000 3.037296\n3.037296 3.037296 0.000000\nV Mo\n3 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.3713350479092705,
"density_atomic": 0.0713787011618967,
"volume": 56.03912560593462,
"volume_molar": 8.436887561656466,
"formula_full": "V3 Mo1",
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"updated_at": "2021-11-28T01:34:53.371000Z",
"spacegroup": 225
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{
"id": "mp-1219552",
"created_at": "2022-09-04T14:39:47.228471Z",
"structure_string": "Rb2 Ti6 Nb2 O18\n1.0\n3.851863 0.000000 0.000000\n0.000000 6.437830 0.000000\n0.000000 0.000000 15.173721\nRb Ti Nb O\n2 6 2 18\ndirect\n0.500000 0.211547 0.248645 Rb\n0.000000 0.788453 0.748645 Rb\n0.000000 0.303010 0.465037 Ti\n0.000000 0.306030 0.043702 Ti\n0.500000 0.693970 0.543702 Ti\n0.500000 0.696990 0.965037 Ti\n0.000000 0.752945 0.122325 Ti\n0.500000 0.247055 0.622325 Ti\n0.000000 0.753681 0.368674 Nb\n0.500000 0.246319 0.868674 Nb\n0.000000 0.653412 0.991406 O\n0.000000 0.652161 0.510391 O\n0.500000 0.347839 0.010391 O\n0.500000 0.346588 0.491406 O\n0.000000 0.054346 0.413633 O\n0.000000 0.053725 0.089103 O\n0.500000 0.946275 0.589103 O\n0.500000 0.945654 0.913633 O\n0.000000 0.823937 0.247748 O\n0.500000 0.176063 0.747748 O\n0.000000 0.453781 0.355922 O\n0.000000 0.461162 0.145325 O\n0.500000 0.538838 0.645325 O\n0.500000 0.546219 0.855922 O\n0.000000 0.243622 0.900905 O\n0.000000 0.247143 0.597184 O\n0.500000 0.752857 0.097184 O\n0.500000 0.756378 0.400905 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Rb-Ti",
"density": 4.112769916613933,
"density_atomic": 0.07441416287524578,
"volume": 376.27245833486796,
"volume_molar": 8.092734672156466,
"formula_full": "Rb2 Ti6 Nb2 O18",
"formula_reduced": "RbTi3NbO9",
"formula_anonymous": "ABC3D9",
"energy": -250.15618132,
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"updated_at": "2021-11-28T01:34:43.657000Z",
"spacegroup": 31
},
{
"id": "mp-560054",
"created_at": "2022-09-04T14:42:18.427538Z",
"structure_string": "Lu2 S2 Br2\n1.0\n3.976523 0.000000 0.000000\n0.000000 5.635392 0.000000\n0.000000 0.000000 8.347773\nLu S Br\n2 2 2\ndirect\n0.500000 0.500000 0.809427 Lu\n0.000000 0.000000 0.190573 Lu\n0.500000 0.000000 0.361868 S\n0.000000 0.500000 0.638132 S\n0.000000 0.500000 0.094619 Br\n0.500000 0.000000 0.905381 Br\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Br-Lu-S",
"density": 5.094081303817058,
"density_atomic": 0.03207399001701291,
"volume": 187.0674648466698,
"volume_molar": 18.77577674871662,
"formula_full": "Lu2 S2 Br2",
"formula_reduced": "LuSBr",
"formula_anonymous": "ABC",
"energy": -32.32216595,
"energy_per_atom": -5.387027658333333,
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"energy_uncorrected": -30.24816595,
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"updated_at": "2021-11-28T01:35:44.978000Z",
"spacegroup": 59
},
{
"id": "mp-1246324",
"created_at": "2022-09-04T14:48:10.861588Z",
"structure_string": "Cs12 Mo2 N8\n1.0\n8.930992 0.000000 0.000000\n0.000000 8.930992 0.000000\n0.000000 0.000000 7.971253\nCs Mo N\n12 2 8\ndirect\n0.000000 0.500000 0.736706 Cs\n0.500000 0.000000 0.763294 Cs\n0.500000 0.000000 0.263294 Cs\n0.000000 0.500000 0.236706 Cs\n0.212249 0.212249 0.500000 Cs\n0.787751 0.787751 0.500000 Cs\n0.712249 0.712249 0.000000 Cs\n0.287751 0.287751 0.000000 Cs\n0.787751 0.212249 0.500000 Cs\n0.212249 0.787751 0.500000 Cs\n0.287751 0.712249 0.000000 Cs\n0.712249 0.287751 0.000000 Cs\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.318016 0.500000 0.372512 N\n0.681984 0.500000 0.372512 N\n0.818016 0.000000 0.127488 N\n0.181984 0.000000 0.127488 N\n0.500000 0.318016 0.627488 N\n0.500000 0.681984 0.627488 N\n0.000000 0.818016 0.872512 N\n0.000000 0.181984 0.872512 N\n",
"nsites": 22,
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"elements": [
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"Mo",
"N"
],
"chemical_system": "Cs-Mo-N",
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"density_atomic": 0.03460164026526849,
"volume": 635.8080088498745,
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"formula_full": "Cs12 Mo2 N8",
"formula_reduced": "Cs6MoN4",
"formula_anonymous": "AB4C6",
"energy": -100.33031675,
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"updated_at": "2021-11-28T01:38:30.665000Z",
"spacegroup": 137
},
{
"id": "mp-976333",
"created_at": "2022-09-04T14:41:26.278766Z",
"structure_string": "Li2 Ac1 Tl1\n1.0\n0.000000 3.680228 3.680228\n3.680228 0.000000 3.680228\n3.680228 3.680228 0.000000\nLi Ac Tl\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
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"volume": 99.69059115103042,
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"formula_full": "Li2 Ac1 Tl1",
"formula_reduced": "Li2AcTl",
"formula_anonymous": "ABC2",
"energy": -11.11290764,
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{
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"structure_string": "Hf1 Mg6 Ga1 O8\n1.0\n9.103425 0.000000 -0.000000\n-0.000000 4.417653 -0.000000\n-0.000000 -0.000000 4.417653\nHf Mg Ga O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.236059 0.000000 0.500000 Mg\n0.763941 -0.000000 0.500000 Mg\n0.236059 0.500000 0.000000 Mg\n0.763941 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Ga\n0.274444 -0.000000 0.000000 O\n0.725556 0.000000 -0.000000 O\n0.244368 0.500000 0.500000 O\n0.755632 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1093541",
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"spacegroup": 71
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{
"id": "mp-760278",
"created_at": "2022-09-04T14:40:11.755299Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n-9.736980 0.000000 0.000000\n4.830919 8.490222 0.000000\n-0.041537 -0.121612 -14.184397\nLi V P O\n8 6 16 58\ndirect\n0.771260 0.084959 0.440711 Li\n0.916482 0.687960 0.441179 Li\n0.765471 0.666390 0.938892 Li\n0.330718 0.096380 0.940770 Li\n0.315384 0.222248 0.447275 Li\n0.230598 0.333502 0.054447 Li\n0.090405 0.319096 0.565337 Li\n0.960392 0.987411 0.997647 Li\n0.570497 0.569479 0.746476 V\n0.435242 0.434689 0.250918 V\n0.567515 0.999291 0.247116 V\n0.435464 0.998988 0.750975 V\n0.993712 0.431455 0.756630 V\n0.006277 0.569313 0.245637 V\n0.916729 0.222603 0.162063 P\n0.771015 0.087003 0.657559 P\n0.915960 0.681812 0.656114 P\n0.660826 0.333043 0.870389 P\n0.671913 0.336884 0.368337 P\n0.772014 0.684296 0.156606 P\n0.685396 0.772071 0.339104 P\n0.313382 0.087321 0.154605 P\n0.696190 0.916479 0.840332 P\n0.319796 0.227274 0.660917 P\n0.230685 0.318996 0.840448 P\n0.331317 0.663342 0.632090 P\n0.335273 0.662180 0.130647 P\n0.089221 0.320465 0.345248 P\n0.228954 0.916065 0.336196 P\n0.083854 0.779731 0.839395 P\n0.004299 0.246963 0.435547 O\n0.918290 0.252782 0.664449 O\n0.798877 0.996787 0.922632 O\n0.744928 0.087114 0.166520 O\n0.919078 0.382878 0.172088 O\n0.802659 0.323548 0.828573 O\n0.906030 0.522284 0.678930 O\n0.991759 0.799147 0.917554 O\n0.913990 0.654930 0.169615 O\n0.672684 0.186737 0.331642 O\n0.619367 0.098064 0.682190 O\n0.821408 0.484532 0.326397 O\n0.648405 0.337536 0.974846 O\n0.662414 0.346079 0.472723 O\n0.670692 0.487960 0.827769 O\n0.470858 0.091658 0.169551 O\n0.505023 0.185302 0.829277 O\n0.745638 0.658175 0.669020 O\n0.786422 0.796941 0.242532 O\n0.769323 0.756703 0.420901 O\n0.781670 0.761172 0.064635 O\n0.615839 0.526821 0.172698 O\n0.520874 0.336315 0.322448 O\n0.657826 0.740652 0.836311 O\n0.480129 0.379657 0.677763 O\n0.342413 0.082205 0.665262 O\n0.789004 0.989445 0.742614 O\n0.755884 0.008625 0.565197 O\n0.231751 0.008907 0.419920 O\n0.663921 0.918244 0.340167 O\n0.521973 0.620439 0.320028 O\n0.336491 0.258273 0.168172 O\n0.479495 0.659813 0.677934 O\n0.386126 0.473837 0.826530 O\n0.228235 0.232594 0.928234 O\n0.241651 0.238135 0.572323 O\n0.208514 0.208498 0.749460 O\n0.257425 0.339002 0.343131 O\n0.481931 0.805797 0.171384 O\n0.539895 0.922909 0.831649 O\n0.324218 0.506718 0.175415 O\n0.318931 0.638128 0.027134 O\n0.343407 0.673323 0.528227 O\n0.183011 0.514966 0.669484 O\n0.383149 0.909684 0.320250 O\n0.340173 0.814114 0.682484 O\n0.088561 0.346993 0.835529 O\n0.995283 0.204819 0.259047 O\n0.006831 0.209713 0.080729 O\n0.097985 0.479226 0.323954 O\n0.186497 0.666711 0.176045 O\n0.082851 0.622798 0.833023 O\n0.258225 0.920351 0.839452 O\n0.231018 0.022994 0.063287 O\n0.200013 0.989578 0.240972 O\n0.085117 0.744906 0.336484 O\n0.987684 0.748499 0.564237 O\n0.014640 0.801238 0.739888 O\n",
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}