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{
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{
"id": "mp-18700",
"created_at": "2022-09-04T14:47:02.838939Z",
"structure_string": "K16 Si4 O16\n1.0\n6.516157 0.000000 0.000000\n0.000000 10.471731 0.000000\n0.000000 3.953423 9.703178\nK Si O\n16 4 16\ndirect\n0.662004 0.890217 0.633742 K\n0.337996 0.109783 0.366258 K\n0.837996 0.390217 0.633742 K\n0.593390 0.305537 0.060089 K\n0.093390 0.194463 0.939911 K\n0.406610 0.694463 0.939911 K\n0.906610 0.805537 0.060089 K\n0.610497 0.086850 0.842452 K\n0.110497 0.413150 0.157548 K\n0.389503 0.913150 0.157548 K\n0.889503 0.586850 0.842452 K\n0.684192 0.703339 0.426747 K\n0.184192 0.796661 0.573253 K\n0.315808 0.296661 0.573253 K\n0.815808 0.203339 0.426747 K\n0.162004 0.609783 0.366258 K\n0.368532 0.491107 0.757349 Si\n0.868532 0.008893 0.242651 Si\n0.131468 0.991107 0.757349 Si\n0.631468 0.508893 0.242651 Si\n0.239141 0.968994 0.908656 O\n0.001919 0.151108 0.223318 O\n0.501919 0.348892 0.776682 O\n0.998081 0.848892 0.776682 O\n0.739141 0.531006 0.091344 O\n0.760859 0.031006 0.091344 O\n0.260859 0.468994 0.908656 O\n0.317671 0.015665 0.640000 O\n0.817671 0.484335 0.360000 O\n0.682329 0.984335 0.360000 O\n0.182329 0.515665 0.640000 O\n0.021995 0.869755 0.296631 O\n0.521995 0.630245 0.703369 O\n0.978005 0.130245 0.703369 O\n0.478005 0.369755 0.296631 O\n0.498081 0.651108 0.223318 O\n",
"nsites": 36,
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"elements": [
"K",
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"O"
],
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"volume": 662.100651839013,
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"formula_full": "K16 Si4 O16",
"formula_reduced": "K4SiO4",
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"updated_at": "2021-11-28T01:37:55.507000Z",
"spacegroup": 14
},
{
"id": "mp-24597",
"created_at": "2022-09-04T14:47:02.853418Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n6.227838 0.000000 0.000000\n-3.007031 6.360974 0.000000\n-0.450440 -2.875564 7.321866\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.324041 0.669809 0.777630 Cr\n0.675959 0.330191 0.222370 Cr\n0.000000 0.000000 0.000000 Cd\n0.771992 0.887846 0.651266 H\n0.228008 0.112154 0.348734 H\n0.025391 0.128008 0.689796 H\n0.974609 0.871992 0.310204 H\n0.034274 0.885480 0.640268 H\n0.965726 0.114520 0.359732 H\n0.411807 0.808640 0.237355 H\n0.588193 0.191360 0.762645 H\n0.349969 0.712314 0.409501 H\n0.650031 0.287686 0.590499 H\n0.153573 0.559567 0.200206 H\n0.846427 0.440433 0.799794 H\n0.423301 0.567007 0.223085 H\n0.576699 0.432993 0.776915 H\n0.954448 0.976730 0.710035 N\n0.045552 0.023270 0.289965 N\n0.335711 0.663994 0.268039 N\n0.664289 0.336006 0.731961 N\n0.575630 0.713460 0.907394 O\n0.424370 0.286540 0.092606 O\n0.129868 0.709957 0.906705 O\n0.870132 0.290043 0.093295 O\n0.400257 0.841417 0.658899 O\n0.599743 0.158583 0.341101 O\n0.188903 0.405181 0.635730 O\n0.811097 0.594819 0.364270 O\n",
"nsites": 29,
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"elements": [
"Cr",
"Cd",
"H",
"N",
"O"
],
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"density": 2.3731709478551424,
"density_atomic": 0.09998049761267969,
"volume": 290.05656795533065,
"volume_molar": 6.023315450308643,
"formula_full": "Cr2 Cd1 H14 N4 O8",
"formula_reduced": "Cr2CdH14(NO2)4",
"formula_anonymous": "AB2C4D8E14",
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"updated_at": "2021-11-28T01:37:51.233000Z",
"spacegroup": 2
},
{
"id": "mp-581864",
"created_at": "2022-09-04T14:47:01.716372Z",
"structure_string": "Cs8 As8 Se16\n1.0\n15.563206 0.000000 0.000000\n0.000000 7.275789 0.000000\n0.000000 4.645068 10.481197\nCs As Se\n8 8 16\ndirect\n0.102137 0.791336 0.436317 Cs\n0.295632 0.312761 0.541882 Cs\n0.204368 0.312761 0.041882 Cs\n0.397863 0.791336 0.936317 Cs\n0.602137 0.208664 0.063683 Cs\n0.897863 0.208664 0.563683 Cs\n0.795632 0.687239 0.958118 Cs\n0.704368 0.687239 0.458118 Cs\n0.510651 0.459089 0.330816 As\n0.936141 0.087363 0.156626 As\n0.489349 0.540911 0.669184 As\n0.063859 0.912637 0.843374 As\n0.010651 0.540911 0.169184 As\n0.989349 0.459089 0.830816 As\n0.563859 0.087363 0.656626 As\n0.436141 0.912637 0.343374 As\n0.910162 0.657243 0.650159 Se\n0.589838 0.657243 0.150159 Se\n0.901879 0.724291 0.245117 Se\n0.821487 0.178692 0.254926 Se\n0.178513 0.821308 0.745074 Se\n0.678513 0.178692 0.754926 Se\n0.410162 0.342757 0.849841 Se\n0.119640 0.803991 0.065046 Se\n0.321487 0.821308 0.245074 Se\n0.380360 0.803991 0.565046 Se\n0.880360 0.196009 0.934954 Se\n0.619640 0.196009 0.434954 Se\n0.098121 0.275709 0.754883 Se\n0.401879 0.275709 0.254883 Se\n0.089838 0.342757 0.349841 Se\n0.598121 0.724291 0.745117 Se\n",
"nsites": 32,
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"elements": [
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"As",
"Se"
],
"chemical_system": "As-Cs-Se",
"density": 4.0938306473397,
"density_atomic": 0.02696248599826525,
"volume": 1186.8341814645305,
"volume_molar": 22.335257811121206,
"formula_full": "Cs8 As8 Se16",
"formula_reduced": "CsAsSe2",
"formula_anonymous": "ABC2",
"energy": -128.1261137,
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"spacegroup": 14
},
{
"id": "mp-1019514",
"created_at": "2022-09-04T14:47:14.328793Z",
"structure_string": "Al6 P6 O24\n1.0\n6.199832 0.000000 0.000000\n-1.613149 7.428184 0.000000\n-2.175432 -1.767842 8.233638\nAl P O\n6 6 24\ndirect\n0.238106 0.311615 0.580808 Al\n0.761894 0.688385 0.419192 Al\n0.531725 0.105207 0.789881 Al\n0.468275 0.894793 0.210119 Al\n0.015725 0.701049 0.977908 Al\n0.984275 0.298951 0.022092 Al\n0.990935 0.992782 0.740126 P\n0.009065 0.007218 0.259874 P\n0.800540 0.403652 0.656908 P\n0.199460 0.596348 0.343092 P\n0.477952 0.699310 0.869603 P\n0.522048 0.300690 0.130397 P\n0.053606 0.859688 0.845158 O\n0.946394 0.140312 0.154842 O\n0.224324 0.121167 0.732711 O\n0.775676 0.878833 0.267289 O\n0.863616 0.119735 0.826654 O\n0.136384 0.880265 0.173346 O\n0.828690 0.905100 0.573219 O\n0.171310 0.094900 0.426781 O\n0.937345 0.470005 0.844782 O\n0.062655 0.529995 0.155218 O\n0.738697 0.560991 0.583317 O\n0.261303 0.439009 0.416683 O\n0.934272 0.300579 0.569258 O\n0.065728 0.699421 0.430742 O\n0.561361 0.266063 0.649636 O\n0.438639 0.733937 0.350364 O\n0.644930 0.268640 0.989085 O\n0.355070 0.731360 0.010915 O\n0.479028 0.866701 0.788490 O\n0.520972 0.133299 0.211510 O\n0.719035 0.695515 0.961126 O\n0.280965 0.304485 0.038874 O\n0.344254 0.521531 0.749368 O\n0.655746 0.478469 0.250632 O\n",
"nsites": 36,
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"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 3.204336663784063,
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"volume": 379.1877888867174,
"volume_molar": 6.343117330969378,
"formula_full": "Al6 P6 O24",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -283.05446189,
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"updated_at": "2021-11-28T01:38:04.239000Z",
"spacegroup": 2
},
{
"id": "mp-560323",
"created_at": "2022-09-04T14:46:59.613578Z",
"structure_string": "H22 C8 N2 O20\n1.0\n6.613386 0.000000 0.000000\n-1.267133 7.172270 0.000000\n-2.221022 -0.839108 10.341805\nH C N O\n22 8 2 20\ndirect\n0.242334 0.195348 0.106272 H\n0.172751 0.257970 0.850411 H\n0.143539 0.797829 0.559026 H\n0.802274 0.963310 0.189710 H\n0.748204 0.787885 0.287062 H\n0.739859 0.018639 0.926588 H\n0.856461 0.202171 0.440974 H\n0.757666 0.804652 0.893728 H\n0.653223 0.435953 0.746089 H\n0.372941 0.071662 0.251839 H\n0.002468 0.128260 0.721156 H\n0.912059 0.700831 0.569919 H\n0.997532 0.871740 0.278844 H\n0.087941 0.299169 0.430081 H\n0.251796 0.212115 0.712938 H\n0.865408 0.342009 0.274024 H\n0.627059 0.928338 0.748161 H\n0.346777 0.564047 0.253911 H\n0.260141 0.981361 0.073412 H\n0.134592 0.657991 0.725976 H\n0.197726 0.036690 0.810290 H\n0.827249 0.742030 0.149589 H\n0.237750 0.680289 0.918780 C\n0.581681 0.010025 0.565124 C\n0.762250 0.319711 0.081220 C\n0.418319 0.989975 0.434876 C\n0.726387 0.437713 0.962031 C\n0.491807 0.452939 0.563443 C\n0.273613 0.562287 0.037969 C\n0.508193 0.547061 0.436557 C\n0.156760 0.158270 0.773981 N\n0.843240 0.841730 0.226019 N\n0.181243 0.579409 0.808550 O\n0.656701 0.507999 0.655768 O\n0.238737 0.895511 0.423570 O\n0.818757 0.420591 0.191450 O\n0.667609 0.663247 0.431479 O\n0.332391 0.336753 0.568521 O\n0.236717 0.386721 0.017108 O\n0.761263 0.104489 0.576430 O\n0.738838 0.146557 0.067286 O\n0.664639 0.342160 0.853393 O\n0.491473 0.078770 0.345836 O\n0.508527 0.921230 0.654164 O\n0.944446 0.247906 0.379535 O\n0.762235 0.930059 0.858619 O\n0.763283 0.613279 0.982892 O\n0.343299 0.492001 0.344232 O\n0.261162 0.853443 0.932714 O\n0.237765 0.069941 0.141381 O\n0.335361 0.657840 0.146607 O\n0.055554 0.752094 0.620465 O\n",
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"formula_full": "H22 C8 N2 O20",
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"updated_at": "2021-11-28T01:37:46.024000Z",
"spacegroup": 2
},
{
"id": "mp-1204969",
"created_at": "2022-09-04T14:47:02.830868Z",
"structure_string": "Sm22 Hg90\n1.0\n0.000000 11.101028 11.101028\n11.101028 0.000000 11.101028\n11.101028 11.101028 0.000000\nSm Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 Sm\n0.015560 0.330804 0.638076 Sm\n0.015560 0.015560 0.638076 Sm\n0.330804 0.015560 0.638076 Sm\n0.015560 0.638076 0.330804 Sm\n0.330804 0.638076 0.015560 Sm\n0.015560 0.638076 0.015560 Sm\n0.638076 0.015560 0.015560 Sm\n0.638076 0.330804 0.015560 Sm\n0.638076 0.015560 0.330804 Sm\n0.330804 0.015560 0.015560 Sm\n0.015560 0.015560 0.330804 Sm\n0.015560 0.330804 0.015560 Sm\n0.250000 0.250000 0.250000 Sm\n0.405694 0.405694 0.782917 Sm\n0.405694 0.782917 0.405694 Sm\n0.782917 0.405694 0.405694 Sm\n0.405694 0.405694 0.405694 Sm\n0.662446 0.662446 0.012661 Sm\n0.662446 0.012661 0.662446 Sm\n0.012661 0.662446 0.662446 Sm\n0.662446 0.662446 0.662446 Sm\n0.083020 0.083020 0.750941 Hg\n0.083020 0.750941 0.083020 Hg\n0.750941 0.083020 0.083020 Hg\n0.083020 0.083020 0.083020 Hg\n0.914710 0.914710 0.255871 Hg\n0.914710 0.255871 0.914710 Hg\n0.255871 0.914710 0.914710 Hg\n0.914710 0.914710 0.914710 Hg\n0.152502 0.152502 0.847498 Hg\n0.847498 0.152502 0.847498 Hg\n0.152502 0.847498 0.847498 Hg\n0.847498 0.847498 0.152502 Hg\n0.152502 0.847498 0.152502 Hg\n0.847498 0.152502 0.152502 Hg\n0.392137 0.199523 0.016203 Hg\n0.392137 0.392137 0.016203 Hg\n0.199523 0.392137 0.016203 Hg\n0.392137 0.016203 0.199523 Hg\n0.199523 0.016203 0.392137 Hg\n0.392137 0.016203 0.392137 Hg\n0.016203 0.392137 0.392137 Hg\n0.016203 0.199523 0.392137 Hg\n0.016203 0.392137 0.199523 Hg\n0.199523 0.392137 0.392137 Hg\n0.392137 0.392137 0.199523 Hg\n0.392137 0.199523 0.392137 Hg\n0.161792 0.161792 0.514623 Hg\n0.161792 0.514623 0.161792 Hg\n0.514623 0.161792 0.161792 Hg\n0.161792 0.161792 0.161792 Hg\n0.258607 0.611488 0.871298 Hg\n0.258607 0.258607 0.871298 Hg\n0.611488 0.258607 0.871298 Hg\n0.258607 0.871298 0.611488 Hg\n0.611488 0.871298 0.258607 Hg\n0.258607 0.871298 0.258607 Hg\n0.871298 0.258607 0.258607 Hg\n0.871298 0.611488 0.258607 Hg\n0.871298 0.258607 0.611488 Hg\n0.611488 0.258607 0.258607 Hg\n0.258607 0.258607 0.611488 Hg\n0.258607 0.611488 0.258607 Hg\n0.500000 0.500000 0.500000 Hg\n0.643157 0.448032 0.265655 Hg\n0.643157 0.643157 0.265655 Hg\n0.448032 0.643157 0.265655 Hg\n0.643157 0.265655 0.448032 Hg\n0.448032 0.265655 0.643157 Hg\n0.643157 0.265655 0.643157 Hg\n0.265655 0.643157 0.643157 Hg\n0.265655 0.448032 0.643157 Hg\n0.265655 0.643157 0.448032 Hg\n0.448032 0.643157 0.643157 Hg\n0.643157 0.643157 0.448032 Hg\n0.643157 0.448032 0.643157 Hg\n0.512861 0.836336 0.137942 Hg\n0.512861 0.512861 0.137942 Hg\n0.836336 0.512861 0.137942 Hg\n0.512861 0.137942 0.836336 Hg\n0.836336 0.137942 0.512861 Hg\n0.512861 0.137942 0.512861 Hg\n0.137942 0.512861 0.512861 Hg\n0.137942 0.836336 0.512861 Hg\n0.137942 0.512861 0.836336 Hg\n0.836336 0.512861 0.512861 Hg\n0.512861 0.512861 0.836336 Hg\n0.512861 0.836336 0.512861 Hg\n0.750000 0.750000 0.750000 Hg\n0.827112 0.827112 0.518665 Hg\n0.827112 0.518665 0.827112 Hg\n0.518665 0.827112 0.827112 Hg\n0.827112 0.827112 0.827112 Hg\n0.911851 0.911851 0.588149 Hg\n0.588149 0.911851 0.588149 Hg\n0.911851 0.588149 0.588149 Hg\n0.588149 0.588149 0.911851 Hg\n0.911851 0.588149 0.911851 Hg\n0.588149 0.911851 0.911851 Hg\n0.766159 0.063563 0.404119 Hg\n0.766159 0.766159 0.404119 Hg\n0.063563 0.766159 0.404119 Hg\n0.766159 0.404119 0.063563 Hg\n0.063563 0.404119 0.766159 Hg\n0.766159 0.404119 0.766159 Hg\n0.404119 0.766159 0.766159 Hg\n0.404119 0.063563 0.766159 Hg\n0.404119 0.766159 0.063563 Hg\n0.063563 0.766159 0.766159 Hg\n0.766159 0.766159 0.063563 Hg\n0.766159 0.063563 0.766159 Hg\n",
"nsites": 112,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-Sm",
"density": 12.964372299582736,
"density_atomic": 0.04093534291233569,
"volume": 2736.022029663987,
"volume_molar": 14.711348022408416,
"formula_full": "Sm22 Hg90",
"formula_reduced": "Sm11Hg45",
"formula_anonymous": "A11B45",
"energy": -158.31065831,
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"spacegroup": 216
},
{
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