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{
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{
"id": "mp-1075589",
"created_at": "2022-09-04T14:47:29.670321Z",
"structure_string": "Mg10 Si12\n1.0\n5.269239 0.000000 0.000000\n-0.086395 5.408723 0.000000\n-1.059360 -0.510680 13.899749\nMg Si\n10 12\ndirect\n0.888153 0.804156 0.000620 Mg\n0.173627 0.410187 0.546848 Mg\n0.576940 0.705172 0.660706 Mg\n0.021652 0.555661 0.333583 Mg\n0.407083 0.962871 0.105452 Mg\n0.075622 0.558501 0.763185 Mg\n0.870810 0.020059 0.433699 Mg\n0.943244 0.031428 0.216927 Mg\n0.252119 0.369370 0.961834 Mg\n0.839893 0.060638 0.816542 Mg\n0.762062 0.281503 0.013085 Si\n0.075181 0.507787 0.139267 Si\n0.680473 0.508413 0.466763 Si\n0.059732 0.908099 0.629898 Si\n0.342768 0.864621 0.903221 Si\n0.583417 0.498113 0.173492 Si\n0.482572 0.853545 0.309395 Si\n0.666007 0.204901 0.599754 Si\n0.633443 0.538546 0.851875 Si\n0.367386 0.914697 0.490734 Si\n0.464010 0.299224 0.322650 Si\n0.333806 0.135247 0.756840 Si\n",
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{
"id": "mp-1215187",
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"structure_string": "Zr1 U1 Al4\n1.0\n0.000000 3.848490 3.848490\n3.848490 0.000000 3.848490\n3.848490 3.848490 0.000000\nZr U Al\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 U\n0.624863 0.624863 0.125410 Al\n0.624863 0.125410 0.624863 Al\n0.125410 0.624863 0.624863 Al\n0.624863 0.624863 0.624863 Al\n",
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"spacegroup": 216
},
{
"id": "mp-1183029",
"created_at": "2022-09-04T14:47:29.718424Z",
"structure_string": "Ag16 C48 N48 O32\n1.0\n7.728908 -0.000533 1.636583\n2.913745 14.194876 5.318195\n-0.026799 -0.375244 19.257096\nAg C N O\n16 48 48 32\ndirect\n0.637925 0.432059 0.785230 Ag\n0.853560 0.066948 0.714873 Ag\n0.090238 0.145906 0.074502 Ag\n0.144904 0.426310 0.949177 Ag\n0.909255 0.853245 0.926468 Ag\n0.482264 0.927282 0.448765 Ag\n0.771222 0.453902 0.322386 Ag\n0.224663 0.545862 0.678136 Ag\n0.688720 0.648214 0.573724 Ag\n0.450685 0.953799 0.822042 Ag\n0.855724 0.573752 0.051585 Ag\n0.364119 0.566488 0.214033 Ag\n0.146032 0.933143 0.285811 Ag\n0.310348 0.353672 0.425664 Ag\n0.549650 0.046585 0.178477 Ag\n0.520100 0.072789 0.551534 Ag\n0.194536 0.324897 0.215366 C\n0.093932 0.082060 0.389202 C\n0.632703 0.113007 0.332631 C\n0.804454 0.674827 0.785368 C\n0.757009 0.392360 0.540921 C\n0.282518 0.582424 0.392924 C\n0.514714 0.121410 0.992216 C\n0.308196 0.892727 0.041113 C\n0.696426 0.754049 0.339100 C\n0.365663 0.887194 0.667268 C\n0.819028 0.847241 0.530837 C\n0.303916 0.245196 0.661118 C\n0.273935 0.160049 0.843275 C\n0.484321 0.879359 0.007861 C\n0.966875 0.700518 0.165529 C\n0.789310 0.745985 0.161400 C\n0.564425 0.417285 0.110830 C\n0.908771 0.918573 0.610906 C\n0.717961 0.417398 0.607070 C\n0.742407 0.082938 0.892852 C\n0.242518 0.607278 0.459251 C\n0.371681 0.621269 0.492398 C\n0.254516 0.740756 0.704327 C\n0.833276 0.799343 0.334055 C\n0.723111 0.659477 0.343775 C\n0.196816 0.652798 0.969194 C\n0.947181 0.874114 0.554850 C\n0.256718 0.918021 0.107118 C\n0.033982 0.299724 0.834845 C\n0.805764 0.346023 0.030623 C\n0.921864 0.611799 0.833256 C\n0.626868 0.379147 0.507921 C\n0.691074 0.107678 0.959149 C\n0.077290 0.387500 0.167047 C\n0.437366 0.581548 0.888764 C\n0.727775 0.840747 0.157055 C\n0.168078 0.199650 0.664958 C\n0.375591 0.625554 0.945095 C\n0.701591 0.758361 0.796945 C\n0.275244 0.339979 0.656522 C\n0.263081 0.824430 0.715408 C\n0.211591 0.254690 0.838969 C\n0.626948 0.372914 0.054765 C\n0.735642 0.175586 0.284593 C\n0.183190 0.153389 0.469373 C\n0.297804 0.241168 0.204085 C\n0.055617 0.126580 0.445081 C\n0.743156 0.259425 0.295641 C\n0.509125 0.455686 0.156687 N\n0.020983 0.558716 0.872548 N\n0.679403 0.440995 0.661273 N\n0.978223 0.440382 0.127594 N\n0.946841 0.838572 0.327438 N\n0.067893 0.617351 0.493834 N\n0.113573 0.661364 0.171111 N\n0.254740 0.418816 0.653685 N\n0.480570 0.631628 0.520423 N\n0.321413 0.559216 0.338522 N\n0.751144 0.328880 0.305756 N\n0.336909 0.309060 0.829970 N\n0.708141 0.826435 0.510679 N\n0.450837 0.940467 0.628084 N\n0.547277 0.059923 0.371888 N\n0.055464 0.160238 0.670395 N\n0.612836 0.827612 0.807070 N\n0.672097 0.919452 0.154573 N\n0.631901 0.869641 0.980099 N\n0.499531 0.633666 0.984269 N\n0.931705 0.381189 0.506303 N\n0.844875 0.148432 0.225068 N\n0.820560 0.117826 0.993860 N\n0.884032 0.134742 0.484318 N\n0.245528 0.671339 0.694401 N\n0.878535 0.956961 0.656812 N\n0.118325 0.865878 0.515379 N\n0.216673 0.351707 0.275028 N\n0.491742 0.543715 0.842493 N\n0.367215 0.131275 0.020078 N\n0.741984 0.580805 0.346520 N\n0.123453 0.043499 0.343423 N\n0.957887 0.325271 0.010593 N\n0.525440 0.808309 0.330701 N\n0.155389 0.851251 0.775372 N\n0.218465 0.941756 0.161260 N\n0.782261 0.649018 0.725180 N\n0.475074 0.191486 0.670179 N\n0.294451 0.173786 0.489507 N\n0.329409 0.081315 0.845782 N\n0.178421 0.882337 0.006541 N\n0.780910 0.059814 0.838435 N\n0.044767 0.673631 0.989296 N\n0.517248 0.369155 0.480104 N\n0.663040 0.692413 0.169992 N\n0.503080 0.365176 0.015270 N\n0.385993 0.171658 0.194234 N\n0.887104 0.338476 0.829239 N\n0.951089 0.606098 0.464045 O\n0.497646 0.271918 0.825825 O\n0.966930 0.361952 0.444994 O\n0.129676 0.428720 0.283506 O\n0.593042 0.229077 0.675062 O\n0.844414 0.071021 0.216995 O\n0.773514 0.102222 0.464743 O\n0.049604 0.390960 0.536413 O\n0.340375 0.396960 0.035382 O\n0.942870 0.202762 0.181106 O\n0.222677 0.862831 0.945407 O\n0.502628 0.730023 0.174534 O\n0.156682 0.928428 0.783523 O\n0.502763 0.104895 0.674329 O\n0.499172 0.894779 0.326147 O\n0.867215 0.571841 0.716482 O\n0.280663 0.395543 0.825792 O\n0.031360 0.637358 0.554886 O\n0.058022 0.796771 0.819705 O\n0.717975 0.605927 0.174007 O\n0.229433 0.897592 0.535294 O\n0.324607 0.297013 0.319002 O\n0.020633 0.892556 0.036818 O\n0.552730 0.329780 0.963247 O\n0.450104 0.669715 0.035948 O\n0.674643 0.704296 0.681305 O\n0.775675 0.137203 0.055113 O\n0.978498 0.106909 0.964128 O\n0.155436 0.830392 0.463436 O\n0.845431 0.170761 0.535974 O\n0.662157 0.601278 0.964653 O\n0.405783 0.771268 0.326505 O\n",
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"elements": [
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],
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"volume": 2127.0002929556663,
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"formula_full": "Ag16 C48 N48 O32",
"formula_reduced": "AgC3N3O2",
"formula_anonymous": "AB2C3D3",
"energy": -1052.74770474,
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"spacegroup": 15
},
{
"id": "mp-1393209",
"created_at": "2022-09-04T14:47:30.113135Z",
"structure_string": "Ba2 V3 O7\n1.0\n3.894358 0.000000 0.000000\n0.000000 3.900731 0.000000\n0.000000 0.311377 12.497182\nBa V O\n2 3 7\ndirect\n0.500000 0.492283 0.809160 Ba\n0.500000 0.513558 0.200872 Ba\n0.000000 0.003792 0.662461 V\n0.000000 0.000470 0.373184 V\n0.000000 0.985539 0.987119 V\n0.500000 0.960183 0.978221 O\n0.000000 0.502908 0.658013 O\n0.000000 0.501976 0.351023 O\n0.500000 0.002268 0.655674 O\n0.500000 0.000612 0.356564 O\n0.000000 0.991557 0.826567 O\n0.000000 0.025809 0.130480 O\n",
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{
"id": "mp-554022",
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"structure_string": "Sn8 P8 O28\n1.0\n5.390584 0.000000 0.000000\n-1.787539 11.633101 0.000000\n-1.886409 -2.826029 11.384527\nSn P O\n8 8 28\ndirect\n0.268793 0.499406 0.142754 Sn\n0.831029 0.151026 0.023504 Sn\n0.731207 0.500594 0.857246 Sn\n0.168971 0.848974 0.976496 Sn\n0.228296 0.363844 0.467962 Sn\n0.685291 0.944415 0.368476 Sn\n0.314709 0.055585 0.631524 Sn\n0.771704 0.636156 0.532038 Sn\n0.824541 0.279529 0.649254 P\n0.795387 0.730602 0.145236 P\n0.312817 0.673210 0.743994 P\n0.687183 0.326790 0.256006 P\n0.712972 0.883862 0.745707 P\n0.287028 0.116138 0.254293 P\n0.175459 0.720471 0.350746 P\n0.204613 0.269398 0.854764 P\n0.587775 0.184102 0.586611 O\n0.439063 0.811515 0.757404 O\n0.339216 0.171348 0.801814 O\n0.887235 0.916675 0.868635 O\n0.412225 0.815898 0.413389 O\n0.826322 0.808694 0.653706 O\n0.173678 0.191306 0.346294 O\n0.353035 0.004057 0.287052 O\n0.147826 0.256333 0.975181 O\n0.045271 0.270265 0.583171 O\n0.954729 0.729735 0.416829 O\n0.343842 0.394333 0.861300 O\n0.758415 0.403388 0.678521 O\n0.843449 0.374753 0.381273 O\n0.660784 0.828652 0.198186 O\n0.646965 0.995943 0.712948 O\n0.533992 0.607260 0.761721 O\n0.656158 0.605667 0.138700 O\n0.148879 0.680760 0.839335 O\n0.851121 0.319240 0.160665 O\n0.241585 0.596612 0.321479 O\n0.919064 0.249349 0.775067 O\n0.560937 0.188485 0.242596 O\n0.080936 0.750651 0.224933 O\n0.112765 0.083325 0.131365 O\n0.156551 0.625247 0.618726 O\n0.466008 0.392740 0.238279 O\n0.852174 0.743667 0.024819 O\n",
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{
"id": "mp-557391",
"created_at": "2022-09-04T14:47:28.152113Z",
"structure_string": "Na2 Ca2 C3 O9\n1.0\n3.598845 -5.578296 0.000000\n3.598845 5.578296 0.000000\n0.000000 0.000000 5.006897\nNa Ca C O\n2 2 3 9\ndirect\n0.074123 0.074123 0.000000 Na\n0.387629 0.387629 0.500000 Na\n0.784991 0.217753 0.500000 Ca\n0.217753 0.784991 0.500000 Ca\n0.126098 0.534289 0.000000 C\n0.534289 0.126098 0.000000 C\n0.774275 0.774275 0.500000 C\n0.586775 0.789818 0.500000 O\n0.789818 0.586775 0.500000 O\n0.123374 0.727536 0.000000 O\n0.958163 0.958163 0.500000 O\n0.727536 0.123374 0.000000 O\n0.130382 0.439155 0.773893 O\n0.439155 0.130382 0.226107 O\n0.130382 0.439155 0.226107 O\n0.439155 0.130382 0.773893 O\n",
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"density": 2.52893327863816,
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"formula_full": "Na2 Ca2 C3 O9",
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"spacegroup": 38
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{
"id": "mp-1185734",
"created_at": "2022-09-04T14:47:28.292792Z",
"structure_string": "Mg16 Ti1 Al12\n1.0\n-5.231804 5.231804 5.231804\n5.231804 -5.231804 5.231804\n5.231804 5.231804 -5.231804\nMg Ti Al\n16 1 12\ndirect\n0.343224 0.343224 0.343224 Mg\n0.656776 0.000000 0.000000 Mg\n0.714740 0.316887 0.316887 Mg\n0.285260 0.602147 0.602147 Mg\n0.000000 0.683113 0.397853 Mg\n0.602147 0.602147 0.285260 Mg\n0.397853 0.000000 0.683113 Mg\n0.000000 0.000000 0.656776 Mg\n0.683113 0.397853 0.000000 Mg\n0.316887 0.714740 0.316887 Mg\n0.316887 0.316887 0.714740 Mg\n0.683113 0.000000 0.397853 Mg\n0.000000 0.656776 0.000000 Mg\n0.602147 0.285260 0.602147 Mg\n0.397853 0.683113 0.000000 Mg\n0.000000 0.397853 0.683113 Mg\n0.000000 0.000000 0.000000 Ti\n0.179393 0.815785 0.815785 Al\n0.820607 0.636392 0.636392 Al\n0.000000 0.363608 0.184215 Al\n0.363608 0.184215 0.000000 Al\n0.636392 0.820607 0.636392 Al\n0.815785 0.179393 0.815785 Al\n0.184215 0.363608 0.000000 Al\n0.184215 0.000000 0.363608 Al\n0.815785 0.815785 0.179393 Al\n0.636392 0.636392 0.820607 Al\n0.363608 0.000000 0.184215 Al\n0.000000 0.184215 0.363608 Al\n",
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],
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"formula_full": "Mg16 Ti1 Al12",
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"formula_anonymous": "AB12C16",
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"spacegroup": 217
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{
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}