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{
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{
"id": "mp-1218912",
"created_at": "2022-09-04T14:47:28.152293Z",
"structure_string": "Sn1 Se1 S1\n1.0\n1.897245 -3.286124 0.000000\n1.897245 3.286124 0.000000\n0.000000 0.000000 6.431902\nSn Se S\n1 1 1\ndirect\n0.333333 0.666667 0.007872 Sn\n0.000000 0.000000 0.756997 Se\n0.666667 0.333333 0.235132 S\n",
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"formula_full": "Sn1 Se1 S1",
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{
"id": "mp-1213469",
"created_at": "2022-09-04T14:48:24.309276Z",
"structure_string": "Cs2 Zr12 Mn2 Cl28\n1.0\n6.620713 -7.342826 0.000000\n6.620713 7.342826 0.000000\n0.000000 0.000000 12.097854\nCs Zr Mn Cl\n2 12 2 28\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.348977 0.348977 0.390044 Zr\n0.651023 0.651023 0.609956 Zr\n0.151023 0.151023 0.890044 Zr\n0.848977 0.848977 0.109956 Zr\n0.952025 0.191204 0.118271 Zr\n0.047975 0.808796 0.881729 Zr\n0.547975 0.308796 0.618271 Zr\n0.691204 0.452025 0.381729 Zr\n0.452025 0.691204 0.381729 Zr\n0.308796 0.547975 0.618271 Zr\n0.808796 0.047975 0.881729 Zr\n0.191204 0.952025 0.118271 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.116227 0.362534 0.006688 Cl\n0.883773 0.637466 0.993312 Cl\n0.383773 0.137466 0.506688 Cl\n0.862534 0.616227 0.493312 Cl\n0.616227 0.862534 0.493312 Cl\n0.137466 0.383773 0.506688 Cl\n0.637466 0.883773 0.993312 Cl\n0.362534 0.116227 0.006688 Cl\n0.751044 0.248956 0.000000 Cl\n0.248956 0.751044 0.000000 Cl\n0.748956 0.251044 0.500000 Cl\n0.251044 0.748956 0.500000 Cl\n0.899195 0.399195 0.250000 Cl\n0.100805 0.600805 0.750000 Cl\n0.600805 0.100805 0.750000 Cl\n0.399195 0.899195 0.250000 Cl\n0.156310 0.156310 0.256514 Cl\n0.843690 0.843690 0.743486 Cl\n0.343690 0.343690 0.756514 Cl\n0.656310 0.656310 0.243486 Cl\n0.290272 0.535508 0.254802 Cl\n0.709728 0.464492 0.745198 Cl\n0.209728 0.964492 0.754802 Cl\n0.035508 0.790272 0.245198 Cl\n0.790272 0.035508 0.245198 Cl\n0.964492 0.209728 0.754802 Cl\n0.464492 0.709728 0.745198 Cl\n0.535508 0.290272 0.254802 Cl\n",
"nsites": 44,
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"elements": [
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"Zr",
"Mn",
"Cl"
],
"chemical_system": "Cl-Cs-Mn-Zr",
"density": 3.4771031748845305,
"density_atomic": 0.03740643695137985,
"volume": 1176.2681395501618,
"volume_molar": 16.099209790623632,
"formula_full": "Cs2 Zr12 Mn2 Cl28",
"formula_reduced": "CsZr6MnCl14",
"formula_anonymous": "ABC6D14",
"energy": -265.16405168,
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"updated_at": "2021-11-28T01:39:01.452000Z",
"spacegroup": 64
},
{
"id": "mp-1224809",
"created_at": "2022-09-04T14:40:37.307512Z",
"structure_string": "Ga2 Se3\n1.0\n-1.951902 2.893512 5.916711\n1.951902 -2.893512 5.916711\n1.951902 2.893512 -5.916711\nGa Se\n2 3\ndirect\n0.330091 0.338863 0.991228 Ga\n0.652365 0.661137 0.991228 Ga\n0.596533 0.837298 0.759236 Se\n0.921938 0.162702 0.759236 Se\n0.249074 0.500000 0.749074 Se\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Ga-Se",
"density": 4.675086780412111,
"density_atomic": 0.037406438389303916,
"volume": 133.6668289015645,
"volume_molar": 16.09920917176115,
"formula_full": "Ga2 Se3",
"formula_reduced": "Ga2Se3",
"formula_anonymous": "A2B3",
"energy": -20.83150652,
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"updated_at": "2021-11-28T01:35:04.925000Z",
"spacegroup": 44
},
{
"id": "mp-1206200",
"created_at": "2022-09-04T14:39:21.620845Z",
"structure_string": "Dy1 Cu2 Se1 O2\n1.0\n3.661784 0.000000 0.000000\n0.000000 3.661784 0.000000\n0.000000 0.000000 11.962428\nDy Cu Se O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.500000 0.500000 0.181914 Cu\n0.500000 0.500000 0.818086 Cu\n0.500000 0.500000 0.000000 Se\n0.500000 0.500000 0.671485 O\n0.500000 0.500000 0.328515 O\n",
"nsites": 6,
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"elements": [
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"O"
],
"chemical_system": "Cu-Dy-O-Se",
"density": 4.146693334727072,
"density_atomic": 0.03740644775979976,
"volume": 160.40015450085386,
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"formula_full": "Dy1 Cu2 Se1 O2",
"formula_reduced": "DyCu2SeO2",
"formula_anonymous": "ABC2D2",
"energy": -30.64116269,
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"updated_at": "2021-11-28T01:34:36.234000Z",
"spacegroup": 123
},
{
"id": "mp-1220106",
"created_at": "2022-09-04T14:44:20.197821Z",
"structure_string": "Pr12 Si5 Se28\n1.0\n-10.699820 0.000000 0.000000\n-0.001260 -12.151417 0.000000\n5.349160 6.069315 9.252383\nPr Si Se\n12 5 28\ndirect\n0.125077 0.305664 0.347346 Pr\n0.130314 0.796272 0.365602 Pr\n0.635704 0.494822 0.762315 Pr\n0.652580 0.021190 0.779595 Pr\n0.232297 0.549169 0.869237 Pr\n0.224185 0.069365 0.875444 Pr\n0.863791 0.695771 0.632932 Pr\n0.878979 0.191736 0.654440 Pr\n0.346900 0.478172 0.224388 Pr\n0.365166 0.993531 0.230497 Pr\n0.776929 0.426376 0.122474 Pr\n0.766941 0.945260 0.133115 Pr\n0.336995 0.747919 0.669291 Si\n0.329868 0.245527 0.664699 Si\n0.667198 0.333157 0.333514 Si\n0.666324 0.831435 0.333340 Si\n0.999676 0.736250 0.000527 Si\n0.333466 0.560446 0.666307 Se\n0.334004 0.061046 0.667433 Se\n0.659752 0.639444 0.320791 Se\n0.673895 0.152970 0.345974 Se\n0.478032 0.936338 0.895027 Se\n0.480241 0.432436 0.891858 Se\n0.112975 0.786813 0.599064 Se\n0.101756 0.274793 0.574539 Se\n0.426572 0.752630 0.530486 Se\n0.400413 0.243021 0.511168 Se\n0.523365 0.294244 0.108222 Se\n0.520719 0.791185 0.105122 Se\n0.894252 0.448597 0.418229 Se\n0.892618 0.944955 0.412333 Se\n0.586054 0.480132 0.479834 Se\n0.582865 0.975932 0.475717 Se\n0.234532 0.701248 0.152843 Se\n0.259500 0.197180 0.165957 Se\n0.847670 0.665882 0.081443 Se\n0.834609 0.160531 0.093640 Se\n0.907124 0.984365 0.740737 Se\n0.917627 0.508222 0.765600 Se\n0.740220 0.281960 0.830528 Se\n0.771202 0.774875 0.855990 Se\n0.168797 0.321447 0.908076 Se\n0.141940 0.803968 0.914956 Se\n0.083848 0.959268 0.227033 Se\n0.093030 0.499458 0.262335 Se\n",
"nsites": 45,
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"elements": [
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],
"chemical_system": "Pr-Se-Si",
"density": 5.579686796872099,
"density_atomic": 0.037407227012755645,
"volume": 1202.976098299274,
"volume_molar": 16.098869766386276,
"formula_full": "Pr12 Si5 Se28",
"formula_reduced": "Pr12Si5Se28",
"formula_anonymous": "A5B12C28",
"energy": -258.73240538,
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"spacegroup": 1
},
{
"id": "mp-20157",
"created_at": "2022-09-04T14:45:17.798842Z",
"structure_string": "Ba2 Gd2 Cu2 Se6\n1.0\n2.107775 -7.063945 0.000000\n2.107775 7.063945 0.000000\n0.000000 0.000000 10.772552\nBa Gd Cu Se\n2 2 2 6\ndirect\n0.251189 0.748811 0.750000 Ba\n0.748811 0.251189 0.250000 Ba\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.527460 0.472540 0.750000 Cu\n0.472540 0.527460 0.250000 Cu\n0.632971 0.367029 0.565905 Se\n0.367029 0.632971 0.434095 Se\n0.071567 0.928433 0.250000 Se\n0.928433 0.071567 0.750000 Se\n0.632971 0.367029 0.934095 Se\n0.367029 0.632971 0.065905 Se\n",
"nsites": 12,
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"elements": [
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"density": 6.159962885594262,
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"volume": 320.7895062338133,
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"formula_full": "Ba2 Gd2 Cu2 Se6",
"formula_reduced": "BaGdCuSe3",
"formula_anonymous": "ABCD3",
"energy": -83.04026979999999,
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"spacegroup": 63
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{
"id": "mp-1186372",
"created_at": "2022-09-04T14:45:07.253845Z",
"structure_string": "Pa2 Bi1 Te1\n1.0\n0.000000 3.767224 3.767224\n3.767224 0.000000 3.767224\n3.767224 3.767224 0.000000\nPa Bi Te\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pa\n0.750000 0.750000 0.750000 Pa\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Te\n",
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"formula_full": "Pa2 Bi1 Te1",
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{
"id": "mp-33775",
"created_at": "2022-09-04T14:40:19.029746Z",
"structure_string": "La5 Ag1 Se8\n1.0\n-4.519567 4.519567 4.580454\n4.519567 -4.519567 4.580454\n4.519567 4.519567 -4.580454\nLa Ag Se\n5 1 8\ndirect\n0.632077 0.749146 0.619613 La\n0.987536 0.367923 0.117069 La\n0.129533 0.012464 0.380387 La\n0.500000 0.500000 0.000000 La\n0.250854 0.870467 0.882931 La\n0.750000 0.250000 0.500000 Ag\n0.245369 0.486649 0.604203 Se\n0.864554 0.614608 0.887306 Se\n0.513351 0.117554 0.758720 Se\n0.882446 0.641166 0.395797 Se\n0.727302 0.977248 0.112694 Se\n0.385392 0.272698 0.249945 Se\n0.022752 0.135446 0.750055 Se\n0.358834 0.754631 0.241280 Se\n",
"nsites": 14,
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{
"id": "mp-1187276",
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"structure_string": "Tb2 In1 Hg1\n1.0\n0.000000 3.767205 3.767205\n3.767205 0.000000 3.767205\n3.767205 3.767205 0.000000\nTb In Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n",
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{
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{
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"created_at": "2022-09-04T14:41:11.549481Z",
"structure_string": "Ca2 Cd4\n1.0\n-2.515440 3.667626 4.346251\n2.515440 -3.667626 4.346251\n2.515440 3.667626 -4.346251\nCa Cd\n2 4\ndirect\n0.775292 0.525292 0.250000 Ca\n0.224708 0.474708 0.750000 Ca\n0.635939 0.165784 0.470155 Cd\n0.364061 0.834216 0.529845 Cd\n0.804370 0.834216 0.970155 Cd\n0.195630 0.165784 0.029845 Cd\n",
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{
"id": "mp-1215486",
"created_at": "2022-09-04T14:45:58.898028Z",
"structure_string": "Zn1 Cd1 Se2\n1.0\n7.023542 -2.112477 0.000000\n7.023542 2.112477 0.000000\n6.388170 0.000000 3.603328\nZn Cd Se\n1 1 2\ndirect\n0.499804 0.499804 0.499804 Zn\n0.000828 0.000828 0.000828 Cd\n0.130346 0.130346 0.130346 Se\n0.619022 0.619022 0.619022 Se\n",
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"total_magnetization": 0.0001012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.760000Z",
"spacegroup": 160
}
]
}