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{
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"results": [
{
"id": "mp-10778",
"created_at": "2022-09-04T14:43:42.176192Z",
"structure_string": "Rb1 Pr1 Se2\n1.0\n8.131514 -2.207716 0.000000\n8.131514 2.207716 0.000000\n7.532117 0.000000 3.776606\nRb Pr Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Pr\n0.234039 0.234039 0.234039 Se\n0.765961 0.765961 0.765961 Se\n",
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{
"id": "mp-1207178",
"created_at": "2022-09-04T14:42:16.122133Z",
"structure_string": "Th2 As1 Se2\n1.0\n3.274044 0.000000 0.000000\n0.000000 3.274044 0.000000\n0.000000 0.000000 15.812156\nTh As Se\n2 1 2\ndirect\n0.500000 0.500000 0.187541 Th\n0.500000 0.500000 0.812459 Th\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.638535 Se\n0.500000 0.500000 0.361465 Se\n",
"nsites": 5,
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"updated_at": "2021-11-28T01:35:40.601000Z",
"spacegroup": 123
},
{
"id": "mp-1114018",
"created_at": "2022-09-04T14:48:14.124429Z",
"structure_string": "Rb2 Na1 La1 Cl6\n1.0\n0.000000 5.534199 5.534199\n5.534199 0.000000 5.534199\n5.534199 5.534199 0.000000\nRb Na La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n0.749871 0.250129 0.250129 Cl\n0.250129 0.250129 0.749871 Cl\n0.250129 0.749871 0.749871 Cl\n0.250129 0.749871 0.250129 Cl\n0.749871 0.250129 0.749871 Cl\n0.749871 0.749871 0.250129 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.6723197615922345,
"density_atomic": 0.029498891037580993,
"volume": 338.9957943591914,
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"formula_full": "Rb2 Na1 La1 Cl6",
"formula_reduced": "Rb2NaLaCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.99892327,
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"updated_at": "2021-11-28T01:38:35.725000Z",
"spacegroup": 225
},
{
"id": "mp-18105",
"created_at": "2022-09-04T14:41:29.835337Z",
"structure_string": "Cs4 Ag4 Se16\n1.0\n5.925247 0.000000 0.000000\n0.000000 9.491984 0.000000\n0.000000 0.000000 14.465859\nCs Ag Se\n4 4 16\ndirect\n0.321618 0.564592 0.666761 Cs\n0.821618 0.935408 0.333239 Cs\n0.678382 0.064592 0.833239 Cs\n0.178382 0.435408 0.166761 Cs\n0.544745 0.128074 0.558728 Ag\n0.044745 0.371926 0.441272 Ag\n0.455255 0.628074 0.941272 Ag\n0.955255 0.871926 0.058728 Ag\n0.880845 0.299224 0.605920 Se\n0.380845 0.200776 0.394080 Se\n0.119155 0.799224 0.894080 Se\n0.619155 0.700776 0.105920 Se\n0.145005 0.128843 0.663026 Se\n0.645005 0.371157 0.336974 Se\n0.854995 0.628843 0.836974 Se\n0.354995 0.871157 0.163026 Se\n0.805210 0.128831 0.095865 Se\n0.305210 0.371169 0.904135 Se\n0.194790 0.628831 0.404135 Se\n0.694790 0.871169 0.595865 Se\n0.417025 0.079571 0.069795 Se\n0.917025 0.420429 0.930205 Se\n0.582975 0.579571 0.430205 Se\n0.082975 0.920429 0.569795 Se\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ag-Cs-Se",
"density": 4.544177201841703,
"density_atomic": 0.02949874620996229,
"volume": 813.5939008789038,
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"formula_full": "Cs4 Ag4 Se16",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:08.545000Z",
"spacegroup": 19
},
{
"id": "mp-676313",
"created_at": "2022-09-04T14:42:43.413147Z",
"structure_string": "Rb4 Mo12 Br28\n1.0\n7.650150 10.422001 0.000000\n-7.650150 10.422001 0.000000\n0.000000 4.694380 9.354728\nRb Mo Br\n4 12 28\ndirect\n0.576410 0.423296 0.249776 Rb\n0.980776 0.024508 0.491623 Rb\n0.423296 0.576410 0.749776 Rb\n0.024508 0.980776 0.991623 Rb\n0.343263 0.052006 0.054669 Mo\n0.515855 0.065135 0.124088 Mo\n0.134313 0.516794 0.352121 Mo\n0.483625 0.865295 0.149115 Mo\n0.052006 0.343263 0.554669 Mo\n0.065135 0.515855 0.624088 Mo\n0.934316 0.484258 0.377191 Mo\n0.947984 0.656844 0.445660 Mo\n0.516794 0.134313 0.852121 Mo\n0.865295 0.483625 0.649115 Mo\n0.484258 0.934316 0.877191 Mo\n0.656844 0.947984 0.945660 Mo\n0.119252 0.127226 0.128700 Br\n0.377444 0.250737 0.028851 Br\n0.016917 0.656213 0.176818 Br\n0.323795 0.537926 0.139655 Br\n0.120001 0.345740 0.285832 Br\n0.312105 0.852531 0.077874 Br\n0.538736 0.152488 0.299974 Br\n0.846799 0.459646 0.202453 Br\n0.127226 0.119252 0.628700 Br\n0.146520 0.687758 0.423965 Br\n0.250737 0.377444 0.528851 Br\n0.655006 0.879679 0.213983 Br\n0.462164 0.675869 0.361709 Br\n0.342819 0.982891 0.323380 Br\n0.656213 0.016917 0.676818 Br\n0.537926 0.323795 0.639655 Br\n0.345740 0.120001 0.785832 Br\n0.748732 0.622679 0.472501 Br\n0.852531 0.312105 0.577874 Br\n0.876511 0.881217 0.361763 Br\n0.152488 0.538736 0.799974 Br\n0.459646 0.846799 0.702453 Br\n0.687758 0.146520 0.923965 Br\n0.879679 0.655006 0.713983 Br\n0.675869 0.462164 0.861709 Br\n0.982891 0.342819 0.823380 Br\n0.622679 0.748732 0.972501 Br\n0.881217 0.876511 0.861763 Br\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Mo",
"Br"
],
"chemical_system": "Br-Mo-Rb",
"density": 4.152691189098388,
"density_atomic": 0.029496497883077885,
"volume": 1491.7025124275096,
"volume_molar": 20.4164602315548,
"formula_full": "Rb4 Mo12 Br28",
"formula_reduced": "RbMo3Br7",
"formula_anonymous": "AB3C7",
"energy": -233.89154175,
"energy_per_atom": -5.315716857954545,
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"energy_uncorrected": -218.93954175,
"band_gap": 2.3358,
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"updated_at": "2021-11-28T01:35:54.319000Z",
"spacegroup": 9
},
{
"id": "mp-571558",
"created_at": "2022-09-04T14:41:59.567253Z",
"structure_string": "Hg3 Br6\n1.0\n3.591921 -6.221390 0.000000\n3.591921 6.221390 0.000000\n0.000000 0.000000 6.826969\nHg Br\n3 6\ndirect\n0.333333 0.666667 0.509248 Hg\n0.000000 0.000000 0.472207 Hg\n0.666667 0.333333 0.451394 Hg\n0.011499 0.341082 0.245640 Br\n0.989492 0.661403 0.709777 Br\n0.338597 0.328089 0.709777 Br\n0.329583 0.988501 0.245640 Br\n0.671911 0.010508 0.709777 Br\n0.658918 0.670417 0.245640 Br\n",
"nsites": 9,
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"elements": [
"Hg",
"Br"
],
"chemical_system": "Br-Hg",
"density": 5.884107450475566,
"density_atomic": 0.02949649276020467,
"volume": 305.1210214436881,
"volume_molar": 20.41646377743187,
"formula_full": "Hg3 Br6",
"formula_reduced": "HgBr2",
"formula_anonymous": "AB2",
"energy": -17.81825141,
"energy_per_atom": -1.9798057122222221,
"energy_above_hull": null,
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"energy_uncorrected": -14.61425141,
"band_gap": 1.6827,
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"updated_at": "2021-11-28T01:35:36.581000Z",
"spacegroup": 143
},
{
"id": "mp-984695",
"created_at": "2022-09-04T14:43:11.909290Z",
"structure_string": "Pm1 Y1\n1.0\n1.833004 -3.174857 0.000000\n1.833004 3.174857 0.000000\n0.000000 0.000000 5.825708\nPm Y\n1 1\ndirect\n0.000000 0.000000 0.500000 Pm\n0.666667 0.333333 0.000000 Y\n",
"nsites": 2,
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"elements": [
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],
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"density": 5.728275421203533,
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"volume": 67.80571346020808,
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"formula_full": "Pm1 Y1",
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"updated_at": "2021-11-28T01:36:05.697000Z",
"spacegroup": 187
},
{
"id": "mp-1197815",
"created_at": "2022-09-04T14:43:19.062146Z",
"structure_string": "Pt4 C16 I16 N4\n1.0\n-6.039126 6.884681 8.154581\n6.039126 -6.884681 8.154581\n6.039126 6.884681 -8.154581\nPt C I N\n4 16 16 4\ndirect\n0.207929 0.328392 0.620463 Pt\n0.707929 0.587466 0.379537 Pt\n0.278865 0.711099 0.932234 Pt\n0.778865 0.346631 0.067766 Pt\n0.513214 0.048399 0.253049 C\n0.795350 0.260165 0.746951 C\n0.295350 0.048399 0.035185 C\n0.013214 0.260165 0.964815 C\n0.756499 0.241966 0.627020 C\n0.614946 0.129479 0.372980 C\n0.114946 0.241966 0.985467 C\n0.256499 0.129479 0.014533 C\n0.361392 0.826977 0.581141 C\n0.245837 0.780252 0.418859 C\n0.745837 0.826977 0.965585 C\n0.861392 0.780252 0.034415 C\n0.272066 0.709270 0.538976 C\n0.170294 0.733090 0.461024 C\n0.670294 0.709270 0.937204 C\n0.772066 0.733090 0.062796 C\n0.140210 0.465481 0.825272 I\n0.640210 0.314938 0.174728 I\n0.354780 0.593594 0.738813 I\n0.854780 0.615967 0.261187 I\n0.058016 0.092152 0.534135 I\n0.558016 0.523881 0.465865 I\n0.271591 0.189848 0.418257 I\n0.771591 0.853333 0.581743 I\n0.410356 0.323167 0.802362 I\n0.520805 0.607994 0.197638 I\n0.020805 0.323167 0.412810 I\n0.910356 0.607994 0.587190 I\n0.193701 0.809015 0.115315 I\n0.693701 0.078386 0.884685 I\n0.415485 0.954293 0.038808 I\n0.915485 0.376677 0.961192 I\n0.712324 0.212324 0.500000 N\n0.212324 0.212324 0.000000 N\n0.368540 0.868540 0.500000 N\n0.868540 0.868540 0.000000 N\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.02949445910500809,
"volume": 1356.1869318433473,
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"formula_full": "Pt4 C16 I16 N4",
"formula_reduced": "PtC4I4N",
"formula_anonymous": "ABC4D4",
"energy": -196.92710231,
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"updated_at": "2021-11-28T01:36:16.171000Z",
"spacegroup": 46
},
{
"id": "mp-1182022",
"created_at": "2022-09-04T14:45:08.835833Z",
"structure_string": "Bi4 Se4\n1.0\n7.639127 0.000000 0.000000\n0.000000 5.774935 0.000000\n0.000000 5.571305 6.148383\nBi Se\n4 4\ndirect\n0.816874 0.629498 0.888949 Bi\n0.683126 0.629498 0.388949 Bi\n0.183126 0.370502 0.111051 Bi\n0.316874 0.370502 0.611051 Bi\n0.849344 0.247684 0.783893 Se\n0.650656 0.247684 0.283893 Se\n0.150656 0.752316 0.216107 Se\n0.349344 0.752316 0.716107 Se\n",
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"density": 7.051149921658852,
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"volume": 271.238755870869,
"volume_molar": 20.41797459277062,
"formula_full": "Bi4 Se4",
"formula_reduced": "BiSe",
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"energy": -32.97392897,
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"updated_at": "2021-11-28T01:36:49.363000Z",
"spacegroup": 14
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{
"id": "mp-1102666",
"created_at": "2022-09-04T14:39:09.732781Z",
"structure_string": "Pb12\n1.0\n0.000000 0.000000 7.691092\n7.273267 0.000000 0.000000\n0.000000 7.273267 0.000000\nPb\n12\ndirect\n0.750000 0.341156 0.342564 Pb\n0.750000 0.158844 0.842564 Pb\n0.750000 0.658844 0.657436 Pb\n0.750000 0.841156 0.157436 Pb\n0.250000 0.657436 0.341156 Pb\n0.250000 0.842564 0.841156 Pb\n0.250000 0.342564 0.658844 Pb\n0.250000 0.157436 0.158844 Pb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
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{
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"structure_string": "Nb12 S2 I18\n1.0\n10.356101 0.000000 0.000000\n-4.160938 9.983606 0.000000\n-3.064714 -4.939988 10.493798\nNb S I\n12 2 18\ndirect\n0.612745 0.741002 0.043599 Nb\n0.106188 0.978871 0.676195 Nb\n0.983161 0.147820 0.590669 Nb\n0.763823 0.843672 0.468605 Nb\n0.016839 0.852180 0.409331 Nb\n0.481995 0.561681 0.187380 Nb\n0.320795 0.485138 0.928126 Nb\n0.893812 0.021129 0.323805 Nb\n0.236177 0.156328 0.531395 Nb\n0.387255 0.258998 0.956401 Nb\n0.679205 0.514862 0.071874 Nb\n0.518005 0.438319 0.812620 Nb\n0.261417 0.242722 0.749073 S\n0.738583 0.757278 0.250927 S\n0.322757 0.943182 0.575996 I\n0.573938 0.347062 0.215605 I\n0.103692 0.331078 0.463160 I\n0.178167 0.314127 0.056486 I\n0.821833 0.685873 0.943514 I\n0.240730 0.947418 0.902695 I\n0.896308 0.668922 0.536840 I\n0.542706 0.357272 0.570934 I\n0.993030 0.582367 0.227508 I\n0.759270 0.052582 0.097305 I\n0.369855 0.748645 0.118888 I\n0.677243 0.056818 0.424004 I\n0.006970 0.417633 0.772492 I\n0.856883 0.994079 0.736635 I\n0.457294 0.642728 0.429066 I\n0.143117 0.005921 0.263365 I\n0.426062 0.652938 0.784395 I\n0.630145 0.251355 0.881112 I\n",
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"formula_full": "Nb12 S2 I18",
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"updated_at": "2021-11-28T01:35:57.456000Z",
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},
{
"id": "mp-1222693",
"created_at": "2022-09-04T14:41:00.348199Z",
"structure_string": "La1 Th1\n1.0\n6.088558 -1.806487 0.000000\n6.088558 1.806487 0.000000\n5.552569 0.000000 3.082678\nLa Th\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Th\n",
"nsites": 2,
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"elements": [
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],
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"formula_full": "La1 Th1",
"formula_reduced": "LaTh",
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"updated_at": "2021-11-28T01:35:09.088000Z",
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}
]
}