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{
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{
"id": "mp-1200429",
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"structure_string": "Mg8 C4 O20\n1.0\n8.908613 0.000000 0.000000\n0.000000 3.247250 0.000000\n0.000000 1.484455 12.684069\nMg C O\n8 4 20\ndirect\n0.493980 0.986689 0.292092 Mg\n0.993980 0.013311 0.207908 Mg\n0.506020 0.013311 0.707908 Mg\n0.006020 0.986689 0.792092 Mg\n0.717234 0.583965 0.082499 Mg\n0.217234 0.416035 0.417501 Mg\n0.282766 0.416035 0.917501 Mg\n0.782766 0.583965 0.582499 Mg\n0.773302 0.531097 0.344200 C\n0.273302 0.468903 0.155800 C\n0.226698 0.468903 0.655800 C\n0.726698 0.531097 0.844200 C\n0.629605 0.463617 0.346042 O\n0.129605 0.536383 0.153958 O\n0.370395 0.536383 0.653958 O\n0.870395 0.463617 0.846042 O\n0.848082 0.501758 0.257058 O\n0.348082 0.498242 0.242942 O\n0.151918 0.498242 0.742942 O\n0.651918 0.501758 0.757058 O\n0.841149 0.644520 0.424158 O\n0.341149 0.355480 0.075842 O\n0.158851 0.355480 0.575842 O\n0.658851 0.644520 0.924158 O\n0.602977 0.053177 0.149013 O\n0.102977 0.946823 0.350987 O\n0.397023 0.946823 0.850987 O\n0.897023 0.053177 0.649013 O\n0.855275 0.086342 0.081200 O\n0.355275 0.913658 0.418800 O\n0.144725 0.913658 0.918800 O\n0.644725 0.086342 0.581200 O\n",
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{
"id": "mp-1041251",
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"structure_string": "Ca4 Sn4 P8 O28\n1.0\n9.734158 0.000000 0.000000\n0.000000 7.609595 0.000000\n0.000000 3.821409 8.805653\nCa Sn P O\n4 4 8 28\ndirect\n0.948003 0.288544 0.821911 Ca\n0.448003 0.711456 0.678089 Ca\n0.551997 0.288544 0.321911 Ca\n0.051997 0.711456 0.178089 Ca\n0.081504 0.765622 0.608450 Sn\n0.918496 0.234378 0.391550 Sn\n0.581504 0.234378 0.891550 Sn\n0.418496 0.765622 0.108450 Sn\n0.739168 0.930525 0.255227 P\n0.223078 0.468645 0.973318 P\n0.760832 0.930525 0.755227 P\n0.276922 0.468645 0.473318 P\n0.239168 0.069475 0.244773 P\n0.723078 0.531355 0.526682 P\n0.776922 0.531355 0.026682 P\n0.260832 0.069475 0.744773 P\n0.191155 0.254157 0.096273 O\n0.622191 0.893321 0.700387 O\n0.877809 0.893321 0.200387 O\n0.364866 0.478714 0.902358 O\n0.808845 0.745843 0.903727 O\n0.120290 0.032394 0.357856 O\n0.635134 0.521286 0.097642 O\n0.103413 0.499824 0.860554 O\n0.285018 0.604436 0.557048 O\n0.879710 0.967606 0.642144 O\n0.379710 0.032394 0.857856 O\n0.756942 0.095261 0.813208 O\n0.256942 0.904739 0.686792 O\n0.308845 0.254157 0.596273 O\n0.620290 0.967606 0.142144 O\n0.122191 0.106679 0.799613 O\n0.243058 0.904739 0.186792 O\n0.896587 0.500176 0.139446 O\n0.214982 0.604436 0.057048 O\n0.785018 0.395564 0.942952 O\n0.864866 0.521286 0.597642 O\n0.396587 0.499824 0.360554 O\n0.603413 0.500176 0.639446 O\n0.377809 0.106679 0.299613 O\n0.743058 0.095261 0.313208 O\n0.135134 0.478714 0.402358 O\n0.714982 0.395564 0.442952 O\n0.691155 0.745843 0.403727 O\n",
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"formula_full": "Ca4 Sn4 P8 O28",
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"energy": -326.48441332,
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},
{
"id": "mp-28299",
"created_at": "2022-09-04T14:45:39.084276Z",
"structure_string": "U4 Se8 O28\n1.0\n6.808714 0.000000 0.000000\n-0.554598 9.574899 0.000000\n-0.526135 -4.046012 11.333734\nU Se O\n4 8 28\ndirect\n0.867007 0.345825 0.759128 U\n0.132993 0.654175 0.240872 U\n0.576989 0.951081 0.759777 U\n0.423011 0.048919 0.240223 U\n0.510919 0.634648 0.877389 Se\n0.489081 0.365352 0.122611 Se\n0.959687 0.760952 0.878682 Se\n0.040313 0.239048 0.121318 Se\n0.344602 0.247718 0.654321 Se\n0.655398 0.752282 0.345679 Se\n0.071735 0.960819 0.655039 Se\n0.928265 0.039181 0.344961 Se\n0.436101 0.751989 0.809159 O\n0.563899 0.248011 0.190841 O\n0.019531 0.586617 0.808262 O\n0.980469 0.413383 0.191738 O\n0.541716 0.183309 0.712747 O\n0.458284 0.816691 0.287253 O\n0.891016 0.076282 0.718213 O\n0.108984 0.923718 0.281787 O\n0.240443 0.989281 0.769800 O\n0.759557 0.010719 0.230200 O\n0.206595 0.316094 0.771866 O\n0.793405 0.683906 0.228134 O\n0.467308 0.153151 0.395870 O\n0.532692 0.846849 0.604130 O\n0.369876 0.939614 0.086798 O\n0.630124 0.060386 0.913202 O\n0.156999 0.631744 0.087379 O\n0.843001 0.368256 0.912621 O\n0.114726 0.683850 0.396094 O\n0.885274 0.316150 0.603906 O\n0.803200 0.928908 0.424443 O\n0.196800 0.071092 0.575557 O\n0.255847 0.269647 0.042883 O\n0.744153 0.730353 0.957117 O\n0.152320 0.190785 0.232635 O\n0.847680 0.809215 0.767365 O\n0.402265 0.506097 0.235373 O\n0.597735 0.493903 0.764627 O\n",
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"volume": 738.8772744200885,
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"formula_full": "U4 Se8 O28",
"formula_reduced": "USe2O7",
"formula_anonymous": "AB2C7",
"energy": -298.29276745,
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"spacegroup": 2
},
{
"id": "mp-29847",
"created_at": "2022-09-04T14:45:39.125327Z",
"structure_string": "Tb16 B4 Br24\n1.0\n5.669917 9.209121 0.000000\n-5.669917 9.209121 0.000000\n0.000000 1.384556 12.604224\nTb B Br\n16 4 24\ndirect\n0.710656 0.470451 0.191809 Tb\n0.529549 0.289344 0.308191 Tb\n0.289344 0.529549 0.808191 Tb\n0.470451 0.710656 0.691809 Tb\n0.783324 0.543727 0.454546 Tb\n0.456273 0.216676 0.045454 Tb\n0.216676 0.456273 0.545454 Tb\n0.543727 0.783324 0.954546 Tb\n0.581624 0.359083 0.588127 Tb\n0.640917 0.418376 0.911873 Tb\n0.418376 0.640917 0.411873 Tb\n0.359083 0.581624 0.088127 Tb\n0.116061 0.811484 0.604161 Tb\n0.188516 0.883939 0.895839 Tb\n0.883939 0.188516 0.395839 Tb\n0.811484 0.116061 0.104161 Tb\n0.660632 0.412353 0.394717 B\n0.587647 0.339368 0.105283 B\n0.339368 0.587647 0.605283 B\n0.412353 0.660632 0.894717 B\n0.144101 0.379436 0.746970 Br\n0.620564 0.855899 0.753030 Br\n0.855899 0.620564 0.253030 Br\n0.379436 0.144101 0.246970 Br\n0.158441 0.913727 0.396525 Br\n0.086273 0.841559 0.103475 Br\n0.841559 0.086273 0.603475 Br\n0.913727 0.158441 0.896525 Br\n0.052200 0.308144 0.466467 Br\n0.691856 0.947800 0.033533 Br\n0.947800 0.691856 0.533533 Br\n0.308144 0.052200 0.966467 Br\n0.983020 0.225273 0.181132 Br\n0.774727 0.016980 0.318868 Br\n0.016980 0.774727 0.818868 Br\n0.225273 0.983020 0.681132 Br\n0.469215 0.747231 0.185025 Br\n0.252769 0.530785 0.314975 Br\n0.530785 0.252769 0.814975 Br\n0.747231 0.469215 0.685025 Br\n0.806081 0.545064 0.974912 Br\n0.454936 0.193919 0.525088 Br\n0.193919 0.454936 0.025088 Br\n0.545064 0.806081 0.474912 Br\n",
"nsites": 44,
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"elements": [
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],
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"volume": 1316.2578950785874,
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"formula_full": "Tb16 B4 Br24",
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{
"id": "mp-1204676",
"created_at": "2022-09-04T14:45:39.148246Z",
"structure_string": "Ba2 La4 Ti6 O20\n1.0\n1.959553 -14.545530 0.000000\n1.959553 14.545530 0.000000\n0.000000 0.000000 7.744967\nBa La Ti O\n2 4 6 20\ndirect\n0.265874 0.734126 0.258899 Ba\n0.734126 0.265874 0.758899 Ba\n0.574596 0.425404 0.257593 La\n0.425404 0.574596 0.757593 La\n0.426398 0.573602 0.257485 La\n0.573602 0.426398 0.757485 La\n0.000020 0.999980 0.008724 Ti\n0.999980 0.000020 0.508724 Ti\n0.144554 0.855446 0.009362 Ti\n0.855446 0.144554 0.509362 Ti\n0.855318 0.144682 0.008299 Ti\n0.144682 0.855318 0.508299 Ti\n0.500007 0.499993 0.016541 O\n0.499993 0.500007 0.516541 O\n0.996623 0.003377 0.260562 O\n0.003377 0.996623 0.760562 O\n0.871703 0.128297 0.257709 O\n0.128297 0.871703 0.757709 O\n0.133142 0.866858 0.258040 O\n0.866858 0.133142 0.758040 O\n0.066545 0.933455 0.018068 O\n0.933455 0.066545 0.518068 O\n0.933522 0.066478 0.996087 O\n0.066478 0.933522 0.496087 O\n0.205823 0.794177 0.988148 O\n0.794177 0.205823 0.488148 O\n0.794039 0.205961 0.030709 O\n0.205961 0.794039 0.530709 O\n0.630280 0.369720 0.005299 O\n0.369720 0.630280 0.505299 O\n0.369535 0.630465 0.011076 O\n0.630465 0.369535 0.511076 O\n",
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"formula_full": "Ba2 La4 Ti6 O20",
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{
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"structure_string": "Pr16 O24\n1.0\n-5.644859 5.644859 5.644859\n5.644859 -5.644859 5.644859\n5.644859 5.644859 -5.644859\nPr O\n16 24\ndirect\n0.719516 0.469516 0.250000 Pr\n0.750000 0.780484 0.030484 Pr\n0.030484 0.750000 0.780484 Pr\n0.250000 0.719516 0.469516 Pr\n0.469516 0.250000 0.719516 Pr\n0.780484 0.030484 0.750000 Pr\n0.280484 0.530484 0.750000 Pr\n0.250000 0.219516 0.969516 Pr\n0.969516 0.250000 0.219516 Pr\n0.750000 0.280484 0.530484 Pr\n0.530484 0.750000 0.280484 Pr\n0.219516 0.969516 0.250000 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.487997 0.758784 0.027705 O\n0.268921 0.741216 0.229213 O\n0.012003 0.039708 0.270787 O\n0.460292 0.472295 0.231079 O\n0.472295 0.231079 0.460292 O\n0.027705 0.487997 0.758784 O\n0.741216 0.229213 0.268921 O\n0.270787 0.012003 0.039708 O\n0.758784 0.027705 0.487997 O\n0.229213 0.268921 0.741216 O\n0.039708 0.270787 0.012003 O\n0.231079 0.460292 0.472295 O\n0.512003 0.241216 0.972295 O\n0.731079 0.258784 0.770787 O\n0.987997 0.960292 0.729213 O\n0.539708 0.527705 0.768921 O\n0.768921 0.539708 0.527705 O\n0.960292 0.729213 0.987997 O\n0.770787 0.731079 0.258784 O\n0.241216 0.972295 0.512003 O\n0.729213 0.987997 0.960292 O\n0.258784 0.770787 0.731079 O\n0.972295 0.512003 0.241216 O\n0.527705 0.768921 0.539708 O\n",
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"formula_full": "Pr16 O24",
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{
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"structure_string": "Fe4 Te4 W2 C20 O20\n1.0\n7.359323 0.000000 0.000000\n0.754219 9.795377 0.000000\n1.701950 1.912438 14.005516\nFe Te W C O\n4 4 2 20 20\ndirect\n0.716188 0.502132 0.230073 Fe\n0.283812 0.497868 0.769927 Fe\n0.647525 0.169714 0.135416 Fe\n0.352475 0.830286 0.864584 Fe\n0.908860 0.281664 0.196031 Te\n0.091140 0.718336 0.803969 Te\n0.550979 0.616469 0.819750 Te\n0.449021 0.383531 0.180250 Te\n0.607936 0.229878 0.334565 W\n0.392064 0.770122 0.665435 W\n0.557710 0.913002 0.872989 C\n0.443945 0.371144 0.721514 C\n0.561443 0.655313 0.576378 C\n0.099306 0.453356 0.709469 C\n0.442290 0.086998 0.127011 C\n0.301029 0.762746 0.985778 C\n0.620388 0.882711 0.637213 C\n0.788341 0.011855 0.140243 C\n0.698971 0.237254 0.014222 C\n0.280553 0.968455 0.636212 C\n0.227982 0.408493 0.884885 C\n0.719447 0.031545 0.363788 C\n0.776260 0.251577 0.436448 C\n0.438557 0.344687 0.423622 C\n0.556055 0.628856 0.278486 C\n0.772018 0.591507 0.115115 C\n0.900694 0.546644 0.290531 C\n0.211659 0.988145 0.859757 C\n0.379612 0.117289 0.362787 C\n0.223740 0.748423 0.563552 C\n0.193171 0.350030 0.961130 O\n0.879061 0.909902 0.142265 O\n0.730888 0.281464 0.934301 O\n0.777541 0.919193 0.383713 O\n0.128744 0.736635 0.506241 O\n0.542833 0.285382 0.692654 O\n0.657431 0.595804 0.523269 O\n0.688569 0.966536 0.881763 O\n0.806829 0.649970 0.038870 O\n0.311431 0.033464 0.118237 O\n0.342569 0.404196 0.476731 O\n0.978446 0.423917 0.672924 O\n0.120939 0.090098 0.857735 O\n0.250917 0.052739 0.379154 O\n0.269112 0.718536 0.065699 O\n0.222459 0.080807 0.616287 O\n0.749083 0.947261 0.620846 O\n0.021554 0.576083 0.327076 O\n0.457167 0.714618 0.307346 O\n0.871256 0.263365 0.493759 O\n",
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"formula_full": "Fe4 Te4 W2 C20 O20",
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