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{
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{
"id": "mp-866883",
"created_at": "2022-09-04T14:46:11.025367Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n6.883137 0.000000 0.000000\n0.000000 7.340677 0.000000\n0.000000 0.000000 13.551924\nCa Sn S\n8 4 16\ndirect\n0.988922 0.902618 0.855149 Ca\n0.488922 0.597382 0.144851 Ca\n0.011078 0.402618 0.644851 Ca\n0.511078 0.097382 0.355149 Ca\n0.011078 0.097382 0.144851 Ca\n0.511078 0.402618 0.855149 Ca\n0.988922 0.597382 0.355149 Ca\n0.488922 0.902618 0.644851 Ca\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.810422 0.695819 0.552383 S\n0.310422 0.804181 0.447617 S\n0.189578 0.195819 0.947617 S\n0.689578 0.304181 0.052383 S\n0.189578 0.304181 0.447617 S\n0.689578 0.195819 0.552383 S\n0.810422 0.804181 0.052383 S\n0.310422 0.695819 0.947617 S\n0.117559 0.039684 0.673574 S\n0.617559 0.460316 0.326426 S\n0.882441 0.539684 0.826426 S\n0.382441 0.960316 0.173574 S\n0.882441 0.960316 0.326426 S\n0.382441 0.539684 0.673574 S\n0.117559 0.460316 0.173574 S\n0.617559 0.039684 0.826426 S\n",
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{
"id": "mp-866804",
"created_at": "2022-09-04T14:46:11.027752Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.965979 2.867125 3.271177\n-0.000038 -5.733463 3.270418\n4.966008 2.867166 3.271219\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500036 0.499968 0.499963 Ti\n0.000041 0.999864 0.999499 Mn\n0.690154 0.662376 0.976990 H\n0.309996 0.337836 0.022992 H\n0.785641 0.236402 0.262884 H\n0.763583 0.737071 0.214291 H\n0.262960 0.785686 0.236469 H\n0.022888 0.309948 0.337763 H\n0.337777 0.022939 0.310041 H\n0.662225 0.976986 0.690283 H\n0.976969 0.690227 0.662379 H\n0.737080 0.214343 0.763754 H\n0.236364 0.262928 0.785723 H\n0.214318 0.763728 0.737057 H\n0.746362 0.785661 0.079360 O\n0.920661 0.253570 0.214441 O\n0.214490 0.920593 0.253655 O\n0.785572 0.079351 0.746581 O\n0.079349 0.746464 0.785634 O\n0.253608 0.214477 0.920666 O\n0.374006 0.548220 0.239106 F\n0.548174 0.238818 0.373613 F\n0.760904 0.625998 0.451839 F\n0.239024 0.373873 0.548157 F\n0.451799 0.760888 0.625935 F\n0.626016 0.451786 0.760924 F\n",
"nsites": 26,
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"elements": [
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"F"
],
"chemical_system": "F-H-Mn-O-Ti",
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"density_atomic": 0.09305414382704769,
"volume": 279.4072239095996,
"volume_molar": 6.4716524297863325,
"formula_full": "Ti1 Mn1 H12 O6 F6",
"formula_reduced": "TiMnH12(OF)6",
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"energy": -149.5780781,
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"updated_at": "2021-11-28T01:37:21.643000Z",
"spacegroup": 148
},
{
"id": "mp-772811",
"created_at": "2022-09-04T14:46:10.672138Z",
"structure_string": "Na8 Ge8 O20\n1.0\n5.055389 0.000000 0.000000\n0.000000 8.512212 0.000000\n0.000000 2.966868 12.356602\nNa Ge O\n8 8 20\ndirect\n0.718281 0.139790 0.026497 Na\n0.258174 0.380892 0.053616 Na\n0.758174 0.619108 0.446384 Na\n0.781719 0.139790 0.526497 Na\n0.218281 0.860210 0.473503 Na\n0.241826 0.380892 0.553616 Na\n0.741826 0.619108 0.946384 Na\n0.281719 0.860210 0.973503 Na\n0.796478 0.400760 0.222611 Ge\n0.681654 0.022401 0.322314 Ge\n0.181654 0.977599 0.177686 Ge\n0.296478 0.599240 0.277389 Ge\n0.703522 0.400760 0.722611 Ge\n0.818346 0.022401 0.822314 Ge\n0.318346 0.977599 0.677686 Ge\n0.203522 0.599240 0.777389 Ge\n0.252750 0.106007 0.054989 O\n0.722296 0.388232 0.092064 O\n0.330802 0.011579 0.298056 O\n0.148032 0.441462 0.224851 O\n0.246108 0.773678 0.167828 O\n0.746108 0.226322 0.332172 O\n0.648032 0.558538 0.275149 O\n0.830802 0.988421 0.201944 O\n0.222296 0.611768 0.407936 O\n0.247250 0.106007 0.554989 O\n0.752750 0.893993 0.445011 O\n0.777704 0.388232 0.592064 O\n0.169198 0.011579 0.798056 O\n0.351968 0.441462 0.724851 O\n0.253892 0.773678 0.667828 O\n0.753892 0.226322 0.832172 O\n0.851968 0.558538 0.775149 O\n0.669198 0.988421 0.701944 O\n0.277704 0.611768 0.907936 O\n0.747250 0.893993 0.945011 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Ge",
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],
"chemical_system": "Ge-Na-O",
"density": 3.388388782724476,
"density_atomic": 0.0677027690580037,
"volume": 531.7360057925747,
"volume_molar": 8.894969650119611,
"formula_full": "Na8 Ge8 O20",
"formula_reduced": "Na2Ge2O5",
"formula_anonymous": "A2B2C5",
"energy": -223.50263485,
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"updated_at": "2021-11-28T01:37:24.167000Z",
"spacegroup": 14
},
{
"id": "mp-1032679",
"created_at": "2022-09-04T14:46:11.034302Z",
"structure_string": "Ba1 Mg6 Mn1 O8\n1.0\n8.891513 0.000000 0.000000\n0.000000 4.672865 0.000000\n0.000000 0.000000 4.672865\nBa Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268580 0.000000 0.500000 Mg\n0.731420 0.000000 0.500000 Mg\n0.268580 0.500000 0.000000 Mg\n0.731420 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.260116 0.000000 0.000000 O\n0.739884 0.000000 0.000000 O\n0.283038 0.500000 0.500000 O\n0.716962 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Ba-Mg-Mn-O",
"density": 3.9863642047329586,
"density_atomic": 0.08240960758944338,
"volume": 194.1521197347576,
"volume_molar": 7.307571211844277,
"formula_full": "Ba1 Mg6 Mn1 O8",
"formula_reduced": "BaMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -100.94290609,
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"updated_at": "2021-11-28T01:37:21.427000Z",
"spacegroup": 123
},
{
"id": "mp-8884",
"created_at": "2022-09-04T14:46:11.043267Z",
"structure_string": "Zn2 Te2\n1.0\n2.182745 -3.780624 0.000000\n2.182745 3.780624 0.000000\n0.000000 0.000000 7.179232\nZn Te\n2 2\ndirect\n0.333333 0.666667 0.000482 Zn\n0.666667 0.333333 0.500482 Zn\n0.333333 0.666667 0.374518 Te\n0.666667 0.333333 0.874518 Te\n",
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],
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"density": 5.4098121015761915,
"density_atomic": 0.03375868479925986,
"volume": 118.4880283039847,
"volume_molar": 17.838789620536502,
"formula_full": "Zn2 Te2",
"formula_reduced": "ZnTe",
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"updated_at": "2021-11-28T01:37:24.546000Z",
"spacegroup": 186
},
{
"id": "mp-1210889",
"created_at": "2022-09-04T14:46:10.698913Z",
"structure_string": "Mn3 Co4 P6 H4 O24\n1.0\n6.239897 0.004202 -2.154266\n-2.391007 7.411853 -2.017706\n0.013336 -0.011294 9.684942\nMn Co P H O\n3 4 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mn\n0.279615 0.310746 0.784656 Mn\n0.720385 0.689254 0.215344 Mn\n0.613459 0.043315 0.392661 Co\n0.386541 0.956685 0.607339 Co\n0.054005 0.209876 0.016152 Co\n0.945995 0.790124 0.983848 Co\n0.226238 0.649414 0.275627 P\n0.773762 0.350586 0.724373 P\n0.090920 0.083120 0.326764 P\n0.909080 0.916880 0.673236 P\n0.586417 0.261328 0.129338 P\n0.413583 0.738672 0.870662 P\n0.182030 0.378517 0.306171 H\n0.817970 0.621483 0.693829 H\n0.369129 0.918506 0.060725 H\n0.630871 0.081494 0.939275 H\n0.119394 0.030511 0.662672 O\n0.880606 0.969489 0.337328 O\n0.447857 0.748894 0.271522 O\n0.552143 0.251106 0.728478 O\n0.121110 0.287357 0.398948 O\n0.878890 0.712643 0.601052 O\n0.019296 0.674161 0.160153 O\n0.980704 0.325839 0.839847 O\n0.203671 0.439042 0.223048 O\n0.796329 0.560958 0.776952 O\n0.058056 0.043032 0.152908 O\n0.941944 0.956968 0.847092 O\n0.378005 0.285405 0.013180 O\n0.621995 0.714595 0.986820 O\n0.221233 0.692662 0.440604 O\n0.778767 0.307338 0.559396 O\n0.520811 0.109144 0.189409 O\n0.479189 0.890856 0.810591 O\n0.734564 0.441219 0.259845 O\n0.265436 0.558781 0.740155 O\n0.304232 0.038033 0.413022 O\n0.695768 0.961967 0.586978 O\n0.726895 0.202187 0.026827 O\n0.273105 0.797813 0.973173 O\n",
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{
"id": "mp-973554",
"created_at": "2022-09-04T14:46:11.047649Z",
"structure_string": "K3 Sm1\n1.0\n-2.953159 2.953159 6.593057\n2.953159 -2.953159 6.593057\n2.953159 2.953159 -6.593057\nK Sm\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Sm\n",
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{
"id": "mp-1047626",
"created_at": "2022-09-04T14:46:11.060426Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n1.559076 -5.176086 0.000000\n1.559076 5.176086 0.000000\n0.000000 0.000000 10.336547\nMg Mo O\n2 4 8\ndirect\n0.607957 0.392043 0.750000 Mg\n0.392043 0.607957 0.250000 Mg\n0.132356 0.867644 0.073774 Mo\n0.867644 0.132356 0.926226 Mo\n0.132356 0.867644 0.426226 Mo\n0.867644 0.132356 0.573774 Mo\n0.771607 0.228393 0.383643 O\n0.228393 0.771607 0.616357 O\n0.228393 0.771607 0.883643 O\n0.771607 0.228393 0.116357 O\n0.022802 0.977198 0.250000 O\n0.977198 0.022802 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"volume": 166.8300381126456,
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"formula_full": "Mg2 Mo4 O8",
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{
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"structure_string": "Sr4 O40\n1.0\n6.844424 0.000000 0.000000\n0.000000 6.844424 0.000000\n0.000000 0.000000 11.979753\nSr O\n4 40\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.500000 0.619174 O\n0.000000 0.500000 0.119174 O\n0.500000 0.000000 0.380826 O\n0.500000 0.000000 0.880826 O\n0.000000 0.500000 0.854526 O\n0.000000 0.500000 0.354526 O\n0.500000 0.000000 0.145474 O\n0.500000 0.000000 0.645474 O\n0.745632 0.652284 0.598708 O\n0.745632 0.347716 0.098708 O\n0.754368 0.847716 0.401292 O\n0.245632 0.847716 0.901292 O\n0.254368 0.347716 0.598708 O\n0.254368 0.652284 0.098708 O\n0.245632 0.152284 0.401292 O\n0.754368 0.152284 0.901292 O\n0.652284 0.254368 0.401292 O\n0.347716 0.254368 0.901292 O\n0.152284 0.754368 0.598708 O\n0.847716 0.754368 0.098708 O\n0.347716 0.745632 0.401292 O\n0.652284 0.745632 0.901292 O\n0.847716 0.245632 0.598708 O\n0.152284 0.245632 0.098708 O\n0.744422 0.661120 0.396717 O\n0.744422 0.338880 0.896717 O\n0.755578 0.838880 0.603283 O\n0.244422 0.838880 0.103283 O\n0.255578 0.338880 0.396717 O\n0.255578 0.661120 0.896717 O\n0.244422 0.161120 0.603283 O\n0.755578 0.161120 0.103283 O\n0.661120 0.255578 0.603283 O\n0.338880 0.255578 0.103283 O\n0.161120 0.755578 0.396717 O\n0.838880 0.755578 0.896717 O\n0.338880 0.744422 0.603283 O\n0.661120 0.744422 0.103283 O\n0.838880 0.244422 0.396717 O\n0.161120 0.244422 0.896717 O\n",
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{
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"structure_string": "Ac1 Yb1 Au2\n1.0\n0.000000 3.773837 3.773837\n3.773837 0.000000 3.773837\n3.773837 3.773837 0.000000\nAc Yb Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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{
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"structure_string": "Ba2 Tm1 Ta1 O6\n1.0\n0.000000 4.234160 4.234160\n4.234160 0.000000 4.234160\n4.234160 4.234160 0.000000\nBa Tm Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Ta\n0.762181 0.237819 0.237819 O\n0.237819 0.762181 0.762181 O\n0.237819 0.762181 0.237819 O\n0.762181 0.237819 0.762181 O\n0.237819 0.237819 0.762181 O\n0.762181 0.762181 0.237819 O\n",
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]
}