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{
"id": "mp-1026413",
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{
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"structure_string": "K2 Cr1 Cu1 F6\n1.0\n5.861878 0.000000 0.000000\n2.930939 5.076535 0.000000\n2.930939 1.692178 4.786203\nK Cr Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cu\n0.236982 0.763018 0.236982 F\n0.763018 0.763018 0.236982 F\n0.763018 0.236982 0.763018 F\n0.763018 0.236982 0.236982 F\n0.236982 0.763018 0.763018 F\n0.236982 0.236982 0.763018 F\n",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-863430",
"created_at": "2022-09-04T14:47:45.199723Z",
"structure_string": "Zn12 In8 O24\n1.0\n-5.910316 0.000000 0.000000\n-0.010727 -6.835455 0.000000\n1.018548 1.737966 14.374298\nZn In O\n12 8 24\ndirect\n0.129640 0.193035 0.785729 Zn\n0.062462 0.101571 0.404493 Zn\n0.627526 0.448813 0.785294 Zn\n0.566996 0.350712 0.405486 Zn\n0.868821 0.307730 0.211410 Zn\n0.134131 0.700078 0.787488 Zn\n0.432891 0.658364 0.605207 Zn\n0.371849 0.553257 0.214873 Zn\n0.633082 0.943094 0.785114 Zn\n0.569957 0.851378 0.407878 Zn\n0.932366 0.894944 0.605330 Zn\n0.868022 0.799713 0.214881 Zn\n0.996564 0.999231 0.997979 In\n0.433267 0.138059 0.591888 In\n0.500386 0.250654 0.997416 In\n0.369826 0.055782 0.222798 In\n0.001198 0.500412 0.000139 In\n0.931334 0.405106 0.594241 In\n0.071555 0.606741 0.406176 In\n0.501035 0.747445 0.998482 In\n0.084936 0.131579 0.576372 O\n0.154140 0.230449 0.924964 O\n0.458553 0.185144 0.745470 O\n0.027356 0.066885 0.254010 O\n0.399987 0.105159 0.420240 O\n0.345293 0.019475 0.074240 O\n0.580200 0.403680 0.575352 O\n0.656341 0.480887 0.924279 O\n0.958756 0.438612 0.745659 O\n0.552080 0.321303 0.255160 O\n0.900914 0.352739 0.433640 O\n0.845499 0.268112 0.072871 O\n0.105796 0.655327 0.568395 O\n0.154451 0.731306 0.926353 O\n0.044209 0.560721 0.252002 O\n0.455890 0.687566 0.747755 O\n0.347778 0.517653 0.074284 O\n0.418570 0.603772 0.416283 O\n0.607156 0.878807 0.573173 O\n0.651080 0.980179 0.924858 O\n0.958560 0.934903 0.748178 O\n0.546982 0.804661 0.253235 O\n0.896660 0.865479 0.416383 O\n0.845905 0.769484 0.074548 O\n",
"nsites": 44,
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"formula_full": "Zn12 In8 O24",
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"updated_at": "2021-11-28T01:38:20.199000Z",
"spacegroup": 1
},
{
"id": "mp-1227117",
"created_at": "2022-09-04T14:47:45.233187Z",
"structure_string": "Ca1 Y3 Ti4 O12\n1.0\n7.720339 0.000000 0.000000\n0.000000 5.351553 0.000000\n0.000000 0.008980 5.647871\nCa Y Ti O\n1 3 4 12\ndirect\n0.000000 0.015980 0.938688 Ca\n0.000000 0.479796 0.431970 Y\n0.500000 0.981973 0.068648 Y\n0.500000 0.518012 0.569766 Y\n0.247748 0.001850 0.501488 Ti\n0.752717 0.498022 0.999920 Ti\n0.752252 0.001850 0.501488 Ti\n0.247283 0.498022 0.999920 Ti\n0.000000 0.592577 0.035093 O\n0.000000 0.892678 0.530460 O\n0.500000 0.388358 0.962199 O\n0.500000 0.107476 0.462857 O\n0.689227 0.803303 0.800213 O\n0.306870 0.695690 0.299917 O\n0.200065 0.199476 0.205191 O\n0.800065 0.313234 0.693430 O\n0.799935 0.199476 0.205191 O\n0.199935 0.313234 0.693430 O\n0.310773 0.803303 0.800213 O\n0.693130 0.695690 0.299917 O\n",
"nsites": 20,
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"elements": [
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"density": 4.912002033181993,
"density_atomic": 0.08570951261064282,
"volume": 233.34632750573522,
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"formula_full": "Ca1 Y3 Ti4 O12",
"formula_reduced": "CaY3Ti4O12",
"formula_anonymous": "AB3C4D12",
"energy": -184.64612725,
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"updated_at": "2021-11-28T01:38:20.188000Z",
"spacegroup": 6
},
{
"id": "mp-976053",
"created_at": "2022-09-04T14:47:45.264388Z",
"structure_string": "Ge3 Te1\n1.0\n-2.062193 2.062193 5.367854\n2.062193 -2.062193 5.367854\n2.062193 2.062193 -5.367854\nGe Te\n3 1\ndirect\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"density": 6.28351976549558,
"density_atomic": 0.043806715106660524,
"volume": 91.3102018779725,
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"formula_full": "Ge3 Te1",
"formula_reduced": "Ge3Te",
"formula_anonymous": "AB3",
"energy": -16.00340004,
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"updated_at": "2021-11-28T01:38:23.257000Z",
"spacegroup": 139
},
{
"id": "mp-758423",
"created_at": "2022-09-04T14:47:45.404379Z",
"structure_string": "Li6 Co6 Si6 O24\n1.0\n5.052330 -6.851029 0.000000\n5.052330 6.851029 0.000000\n-4.237761 0.000000 7.382684\nLi Co Si O\n6 6 6 24\ndirect\n0.456057 0.054771 0.228384 Li\n0.771616 0.543943 0.945229 Li\n0.945229 0.771616 0.543943 Li\n0.054771 0.228384 0.456057 Li\n0.228384 0.456057 0.054771 Li\n0.543943 0.945229 0.771616 Li\n0.800540 0.395615 0.568411 Co\n0.431589 0.199460 0.604385 Co\n0.604385 0.431589 0.199460 Co\n0.395615 0.568411 0.800540 Co\n0.568411 0.800540 0.395615 Co\n0.199460 0.604385 0.431589 Co\n0.904769 0.133016 0.730438 Si\n0.866984 0.269562 0.095231 Si\n0.269562 0.095231 0.866984 Si\n0.730438 0.904769 0.133016 Si\n0.133016 0.730438 0.904769 Si\n0.095231 0.866984 0.269562 Si\n0.960497 0.262760 0.946568 O\n0.737240 0.053432 0.039503 O\n0.928454 0.251144 0.613793 O\n0.748856 0.386207 0.071546 O\n0.973091 0.641373 0.700485 O\n0.637664 0.298392 0.341420 O\n0.386207 0.071546 0.748856 O\n0.658580 0.362336 0.701608 O\n0.299515 0.026909 0.358627 O\n0.358627 0.299515 0.026909 O\n0.701608 0.658580 0.362336 O\n0.053432 0.039503 0.737240 O\n0.946568 0.960497 0.262760 O\n0.298392 0.341420 0.637664 O\n0.641373 0.700485 0.973091 O\n0.700485 0.973091 0.641373 O\n0.341420 0.637664 0.298392 O\n0.613793 0.928454 0.251144 O\n0.362336 0.701608 0.658580 O\n0.026909 0.358627 0.299515 O\n0.251144 0.613793 0.928454 O\n0.071546 0.748856 0.386207 O\n0.262760 0.946568 0.960497 O\n0.039503 0.737240 0.053432 O\n",
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{
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"structure_string": "Y4 Fe4 B16\n1.0\n3.382026 0.000000 0.000000\n0.000000 5.886482 0.000000\n0.000000 0.000000 11.387677\nY Fe B\n4 4 16\ndirect\n0.500000 0.373963 0.150412 Y\n0.500000 0.626037 0.849588 Y\n0.500000 0.126037 0.650412 Y\n0.500000 0.873963 0.349588 Y\n0.500000 0.367073 0.411733 Fe\n0.500000 0.632927 0.588267 Fe\n0.500000 0.132927 0.911733 Fe\n0.500000 0.867073 0.088267 Fe\n0.000000 0.111100 0.045815 B\n0.000000 0.888900 0.954185 B\n0.000000 0.388900 0.545815 B\n0.000000 0.611100 0.454185 B\n0.000000 0.138907 0.468016 B\n0.000000 0.861093 0.531984 B\n0.000000 0.361093 0.968016 B\n0.000000 0.638907 0.031984 B\n0.000000 0.024521 0.190314 B\n0.000000 0.975479 0.809686 B\n0.000000 0.475479 0.690314 B\n0.000000 0.524521 0.309686 B\n0.000000 0.218426 0.316487 B\n0.000000 0.781574 0.683513 B\n0.000000 0.281574 0.816487 B\n0.000000 0.718426 0.183513 B\n",
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{
"id": "mp-1244892",
"created_at": "2022-09-04T14:47:45.196431Z",
"structure_string": "Al40 O60\n1.0\n10.201928 0.419806 -0.230488\n0.428280 10.409036 0.073595\n-0.251167 0.077113 10.242479\nAl O\n40 60\ndirect\n0.626402 0.608994 0.738191 Al\n0.833299 0.707273 0.552751 Al\n0.251270 0.019032 0.594114 Al\n0.646744 0.564482 0.108928 Al\n0.941801 0.426931 0.319431 Al\n0.152862 0.749495 0.552253 Al\n0.291984 0.487710 0.652457 Al\n0.961651 0.239064 0.505342 Al\n0.378345 0.425145 0.173319 Al\n0.828965 0.215651 0.734038 Al\n0.576432 0.598513 0.428707 Al\n0.206502 0.646193 0.848143 Al\n0.679285 0.286863 0.329181 Al\n0.890606 0.960338 0.552599 Al\n0.787000 0.799527 0.076452 Al\n0.970858 0.765962 0.793924 Al\n0.527157 0.019983 0.193092 Al\n0.110256 0.171243 0.753225 Al\n0.455675 0.806155 0.924528 Al\n0.523299 0.078374 0.494582 Al\n0.632426 0.329245 0.835758 Al\n0.154763 0.390070 0.919395 Al\n0.929304 0.485261 0.626080 Al\n0.996912 0.817237 0.305787 Al\n0.248006 0.929636 0.218778 Al\n0.547733 0.367326 0.551249 Al\n0.868634 0.029386 0.912254 Al\n0.878672 0.318968 0.045921 Al\n0.624516 0.946526 0.795684 Al\n0.472281 0.837008 0.510173 Al\n0.799112 0.064761 0.289068 Al\n0.443915 0.713509 0.215715 Al\n0.694483 0.828225 0.350377 Al\n0.443636 0.464966 0.928956 Al\n0.393798 0.151245 0.940728 Al\n0.168653 0.922964 0.902995 Al\n0.047802 0.075521 0.162294 Al\n0.231196 0.223670 0.384087 Al\n0.976693 0.598385 0.079067 Al\n0.215667 0.544203 0.334536 Al\n0.184215 0.092680 0.278423 O\n0.293487 0.366204 0.306353 O\n0.968566 0.322084 0.675844 O\n0.852290 0.839385 0.669263 O\n0.591740 0.217686 0.463297 O\n0.970473 0.137692 0.833263 O\n0.070829 0.311636 0.391198 O\n0.122776 0.147968 0.576609 O\n0.791113 0.309365 0.900201 O\n0.233168 0.588366 0.506069 O\n0.478284 0.983815 0.900097 O\n0.998323 0.903048 0.888251 O\n0.875641 0.120762 0.593628 O\n0.812392 0.401438 0.188812 O\n0.132473 0.756025 0.725202 O\n0.724892 0.088484 0.803828 O\n0.649421 0.146472 0.224004 O\n0.015546 0.414063 0.020841 O\n0.678099 0.317570 0.674106 O\n0.036079 0.879328 0.491001 O\n0.763132 0.969715 0.427856 O\n0.910862 0.147901 0.072522 O\n0.043616 0.647941 0.923551 O\n0.758835 0.893754 0.934123 O\n0.549489 0.545347 0.594561 O\n0.413134 0.136187 0.110285 O\n0.653710 0.743758 0.503885 O\n0.797449 0.593193 0.694356 O\n0.172681 0.801486 0.293893 O\n0.162292 0.986093 0.064996 O\n0.685478 0.898793 0.185052 O\n0.331779 0.587048 0.219085 O\n0.586140 0.432542 0.380367 O\n0.996332 0.628420 0.572924 O\n0.862235 0.437330 0.468874 O\n0.847832 0.212480 0.359423 O\n0.950781 0.763723 0.140379 O\n0.436703 0.714267 0.396219 O\n0.291501 0.443913 0.012545 O\n0.523598 0.953485 0.373060 O\n0.407645 0.882206 0.170788 O\n0.479359 0.287202 0.885340 O\n0.220677 0.231368 0.880839 O\n0.601404 0.498432 0.867731 O\n0.301588 0.856863 0.559261 O\n0.283499 0.784869 0.925839 O\n0.362531 0.570933 0.796260 O\n0.856882 0.742544 0.377007 O\n0.532345 0.438237 0.100747 O\n0.625176 0.655393 0.263384 O\n0.219488 0.017450 0.768768 O\n0.541408 0.964139 0.626466 O\n0.153922 0.477476 0.765250 O\n0.570347 0.768534 0.794780 O\n0.383836 0.356114 0.598045 O\n0.049966 0.540767 0.252427 O\n0.511367 0.685973 0.045482 O\n0.789848 0.625584 0.046120 O\n0.346824 0.115588 0.488149 O\n0.948650 0.980980 0.253347 O\n",
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