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{
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{
"id": "mp-13401",
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"structure_string": "Yb1 Cu2 Ge2\n1.0\n-2.054207 2.054207 5.089451\n2.054207 -2.054207 5.089451\n2.054207 2.054207 -5.089451\nYb Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.620650 0.620650 0.000000 Ge\n0.379350 0.379350 0.000000 Ge\n",
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{
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"structure_string": "Rb1 Li1 O3\n1.0\n4.179392 0.000000 0.000000\n0.000000 4.179392 0.000000\n0.000000 0.000000 4.179392\nRb Li O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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},
{
"id": "mp-753316",
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"structure_string": "Li2 Ag1 F5\n1.0\n3.658040 0.000000 0.000000\n0.922420 4.927742 0.000000\n0.584960 0.177608 5.930014\nLi Ag F\n2 1 5\ndirect\n0.364950 0.211564 0.433473 Li\n0.830167 0.633087 0.588969 Li\n0.925257 0.036735 0.006404 Ag\n0.002979 0.166403 0.690550 F\n0.204934 0.293562 0.120631 F\n0.364629 0.556348 0.524806 F\n0.648466 0.775334 0.894496 F\n0.788618 0.941666 0.326019 F\n",
"nsites": 8,
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],
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"volume": 106.89370502216525,
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"formula_full": "Li2 Ag1 F5",
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"energy": -33.94430672,
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"updated_at": "2021-11-28T01:36:06.899000Z",
"spacegroup": 1
},
{
"id": "mp-1209836",
"created_at": "2022-09-04T14:48:27.944449Z",
"structure_string": "Nd4 Zn4 Ge4\n1.0\n2.143755 -3.713093 0.000000\n2.143755 3.713093 0.000000\n0.000000 0.000000 16.661880\nNd Zn Ge\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Nd\n0.000000 0.000000 0.750000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.138227 Zn\n0.666667 0.333333 0.861773 Zn\n0.666667 0.333333 0.638227 Zn\n0.333333 0.666667 0.361773 Zn\n0.333333 0.666667 0.617669 Ge\n0.666667 0.333333 0.382331 Ge\n0.666667 0.333333 0.117669 Ge\n0.333333 0.666667 0.882331 Ge\n",
"nsites": 12,
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"elements": [
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"Zn",
"Ge"
],
"chemical_system": "Ge-Nd-Zn",
"density": 7.06872596773961,
"density_atomic": 0.04523934109090198,
"volume": 265.25585277397647,
"volume_molar": 13.311734023489358,
"formula_full": "Nd4 Zn4 Ge4",
"formula_reduced": "NdZnGe",
"formula_anonymous": "ABC",
"energy": -50.91483196,
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"updated_at": "2021-11-28T01:39:14.366000Z",
"spacegroup": 194
},
{
"id": "mp-568611",
"created_at": "2022-09-04T14:40:11.783265Z",
"structure_string": "K12 Cu12 P12 Se36\n1.0\n10.833894 0.000000 0.000000\n0.000000 8.867842 0.000000\n0.000000 1.046927 20.200680\nK Cu P Se\n12 12 12 36\ndirect\n0.703497 0.477768 0.508327 K\n0.491506 0.853325 0.897748 K\n0.203497 0.522232 0.991673 K\n0.508494 0.146675 0.102252 K\n0.991506 0.146675 0.602252 K\n0.008494 0.853325 0.397748 K\n0.796503 0.477768 0.008327 K\n0.174748 0.194353 0.793011 K\n0.296503 0.522232 0.491673 K\n0.325252 0.194353 0.293011 K\n0.674748 0.805647 0.706989 K\n0.825252 0.805647 0.206989 K\n0.992826 0.824472 0.863339 Cu\n0.641947 0.470188 0.274120 Cu\n0.358053 0.529812 0.725880 Cu\n0.706680 0.135269 0.392038 Cu\n0.492826 0.175528 0.636661 Cu\n0.007174 0.175528 0.136661 Cu\n0.293320 0.864731 0.607962 Cu\n0.206680 0.864731 0.107962 Cu\n0.858053 0.470188 0.774120 Cu\n0.141947 0.529812 0.225880 Cu\n0.507174 0.824472 0.363339 Cu\n0.793320 0.135269 0.892038 Cu\n0.943626 0.395301 0.356520 P\n0.556374 0.395301 0.856520 P\n0.056374 0.604699 0.643480 P\n0.406794 0.732007 0.237204 P\n0.443626 0.604699 0.143480 P\n0.580723 0.930851 0.521698 P\n0.093206 0.732007 0.737204 P\n0.593206 0.267993 0.762796 P\n0.906794 0.267993 0.262796 P\n0.419277 0.069149 0.478302 P\n0.080723 0.069149 0.978302 P\n0.919277 0.930851 0.021698 P\n0.802787 0.578664 0.348525 Se\n0.450675 0.563945 0.321128 Se\n0.314342 0.131183 0.568772 Se\n0.138343 0.471100 0.348502 Se\n0.535783 0.924829 0.242968 Se\n0.197213 0.421336 0.651475 Se\n0.035783 0.075171 0.257032 Se\n0.599946 0.228698 0.939219 Se\n0.292498 0.796043 0.727019 Se\n0.707502 0.203957 0.272981 Se\n0.302787 0.421336 0.151475 Se\n0.099946 0.771302 0.560781 Se\n0.950675 0.436055 0.178872 Se\n0.400054 0.771302 0.060781 Se\n0.319515 0.916763 0.413446 Se\n0.964217 0.924829 0.742968 Se\n0.361657 0.471100 0.848502 Se\n0.207502 0.796043 0.227019 Se\n0.680485 0.083237 0.586554 Se\n0.464217 0.075171 0.757032 Se\n0.185658 0.131183 0.068772 Se\n0.990890 0.262271 0.923390 Se\n0.638343 0.528900 0.151498 Se\n0.180485 0.916763 0.913446 Se\n0.049325 0.563945 0.821128 Se\n0.900054 0.228698 0.439219 Se\n0.509110 0.262271 0.423390 Se\n0.819515 0.083237 0.086554 Se\n0.792498 0.203957 0.772981 Se\n0.009110 0.737729 0.076610 Se\n0.685658 0.868817 0.431228 Se\n0.861657 0.528900 0.651498 Se\n0.814342 0.868817 0.931228 Se\n0.549325 0.436055 0.678872 Se\n0.490890 0.737729 0.576610 Se\n0.697213 0.578664 0.848525 Se\n",
"nsites": 72,
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"elements": [
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"P",
"Se"
],
"chemical_system": "Cu-K-P-Se",
"density": 3.8040635749527003,
"density_atomic": 0.03709915165430047,
"volume": 1940.7451865992705,
"volume_molar": 16.232556518046213,
"formula_full": "K12 Cu12 P12 Se36",
"formula_reduced": "KCuPSe3",
"formula_anonymous": "ABCD3",
"energy": -305.48570732,
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"updated_at": "2021-11-28T01:34:56.923000Z",
"spacegroup": 14
},
{
"id": "mp-706662",
"created_at": "2022-09-04T14:39:38.155837Z",
"structure_string": "Al8 B24 H112 N8\n1.0\n11.405622 0.000000 0.000000\n0.000000 11.275987 0.000000\n0.000000 8.895325 11.857912\nAl B H N\n8 24 112 8\ndirect\n0.936982 0.144994 0.617707 Al\n0.563018 0.144994 0.117707 Al\n0.063018 0.855006 0.382293 Al\n0.436982 0.855006 0.882293 Al\n0.667917 0.683517 0.583107 Al\n0.832083 0.683517 0.083107 Al\n0.332083 0.316483 0.416893 Al\n0.167917 0.316483 0.916893 Al\n0.063018 0.216660 0.687727 B\n0.436982 0.216660 0.187727 B\n0.936982 0.783340 0.312273 B\n0.563018 0.783340 0.812273 B\n0.922926 0.308602 0.433802 B\n0.577074 0.308602 0.933802 B\n0.077074 0.691398 0.566198 B\n0.422926 0.691398 0.066198 B\n0.944276 0.897767 0.734255 B\n0.555724 0.897767 0.234255 B\n0.055724 0.102233 0.265745 B\n0.444276 0.102233 0.765745 B\n0.474587 0.705314 0.570176 B\n0.025413 0.705314 0.070176 B\n0.525413 0.294686 0.429824 B\n0.974587 0.294686 0.929824 B\n0.740134 0.916642 0.478134 B\n0.759866 0.916642 0.978134 B\n0.259866 0.083358 0.521866 B\n0.240134 0.083358 0.021866 B\n0.709545 0.484102 0.591417 B\n0.790455 0.484102 0.091417 B\n0.290455 0.515898 0.408583 B\n0.209545 0.515898 0.908583 B\n0.858082 0.820403 0.773981 H\n0.641918 0.820403 0.273981 H\n0.141918 0.179597 0.226019 H\n0.358082 0.179597 0.726019 H\n0.953477 0.227273 0.692034 H\n0.546523 0.227273 0.192034 H\n0.046523 0.772727 0.307966 H\n0.453477 0.772727 0.807966 H\n0.590167 0.835039 0.865131 H\n0.909833 0.835039 0.365131 H\n0.409833 0.164961 0.134869 H\n0.090167 0.164961 0.634869 H\n0.594015 0.874115 0.715643 H\n0.905985 0.874115 0.215643 H\n0.405985 0.125885 0.284357 H\n0.094015 0.125885 0.784357 H\n0.602299 0.659567 0.866755 H\n0.897701 0.659567 0.366755 H\n0.397701 0.340433 0.133245 H\n0.102299 0.340433 0.633245 H\n0.538408 0.164794 0.743426 H\n0.961592 0.164794 0.243426 H\n0.461592 0.835206 0.256574 H\n0.038408 0.835206 0.756574 H\n0.936072 0.973582 0.629276 H\n0.563928 0.973582 0.129276 H\n0.063928 0.026418 0.370724 H\n0.436072 0.026418 0.870724 H\n0.947546 0.974614 0.768588 H\n0.552454 0.974614 0.268588 H\n0.052454 0.025386 0.231412 H\n0.447546 0.025386 0.731412 H\n0.671646 0.453604 0.531684 H\n0.828354 0.453604 0.031684 H\n0.328354 0.546396 0.468316 H\n0.171646 0.546396 0.968316 H\n0.673352 0.316740 0.896988 H\n0.826648 0.316740 0.396988 H\n0.326648 0.683260 0.103012 H\n0.173352 0.683260 0.603012 H\n0.501093 0.383587 0.866095 H\n0.998907 0.383587 0.366095 H\n0.498907 0.616413 0.133905 H\n0.001093 0.616413 0.633905 H\n0.666660 0.876194 0.553462 H\n0.833340 0.876194 0.053462 H\n0.333340 0.123806 0.446538 H\n0.166660 0.123806 0.946538 H\n0.921742 0.181836 0.965759 H\n0.578258 0.181836 0.465759 H\n0.078258 0.818164 0.034241 H\n0.421742 0.818164 0.534241 H\n0.919821 0.404687 0.898366 H\n0.580179 0.404687 0.398366 H\n0.080179 0.595313 0.101634 H\n0.419821 0.595313 0.601634 H\n0.786234 0.407941 0.658049 H\n0.713766 0.407941 0.158049 H\n0.213766 0.592059 0.341951 H\n0.286234 0.592059 0.841951 H\n0.804676 0.004951 0.887324 H\n0.695324 0.004951 0.387324 H\n0.195324 0.995049 0.112676 H\n0.304676 0.995049 0.612676 H\n0.541515 0.730414 0.492436 H\n0.958485 0.730414 0.992436 H\n0.458485 0.269586 0.507564 H\n0.041515 0.269586 0.007564 H\n0.533185 0.676284 0.653685 H\n0.966815 0.676284 0.153685 H\n0.466815 0.323716 0.346315 H\n0.033185 0.323716 0.846315 H\n0.690734 0.062245 0.676469 H\n0.809266 0.062245 0.176469 H\n0.309266 0.937755 0.323531 H\n0.190734 0.937755 0.823531 H\n0.752891 0.520419 0.786164 H\n0.747109 0.520419 0.286164 H\n0.247109 0.479581 0.213836 H\n0.252891 0.479581 0.713836 H\n0.855850 0.621062 0.693631 H\n0.644150 0.621062 0.193631 H\n0.144150 0.378938 0.306369 H\n0.355850 0.378938 0.806369 H\n0.765707 0.698300 0.731838 H\n0.734293 0.698300 0.231838 H\n0.234293 0.301700 0.268162 H\n0.265707 0.301700 0.768162 H\n0.752514 0.610632 0.522149 H\n0.747486 0.610632 0.022149 H\n0.247486 0.389368 0.477851 H\n0.252514 0.389368 0.977851 H\n0.726239 0.810964 0.978053 H\n0.773761 0.810964 0.478053 H\n0.273761 0.189036 0.021947 H\n0.226239 0.189036 0.521947 H\n0.624972 0.487890 0.643088 H\n0.875028 0.487890 0.143088 H\n0.375028 0.512110 0.356912 H\n0.124972 0.512110 0.856912 H\n0.827684 0.956427 0.499144 H\n0.672316 0.956427 0.999144 H\n0.172316 0.043573 0.500856 H\n0.327684 0.043573 0.000856 H\n0.918886 0.344292 0.499080 H\n0.581114 0.344292 0.999080 H\n0.081114 0.655708 0.500920 H\n0.418886 0.655708 0.000920 H\n0.544349 0.177889 0.981040 H\n0.955651 0.177889 0.481040 H\n0.455651 0.822111 0.018960 H\n0.044349 0.822111 0.518960 H\n0.769376 0.118220 0.648895 N\n0.730624 0.118220 0.148895 N\n0.230624 0.881780 0.351105 N\n0.269376 0.881780 0.851105 N\n0.769797 0.623852 0.713061 N\n0.730203 0.623852 0.213061 N\n0.230203 0.376148 0.286939 N\n0.269797 0.376148 0.786939 N\n",
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"formula_full": "Al8 B24 H112 N8",
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},
{
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"created_at": "2022-09-04T14:39:49.244343Z",
"structure_string": "Ag4 Br4 O16\n1.0\n8.669935 0.000000 0.000000\n0.000000 5.844422 0.000000\n0.000000 5.470160 7.407385\nAg Br O\n4 4 16\ndirect\n0.533438 0.914488 0.335222 Ag\n0.033438 0.085512 0.164778 Ag\n0.966562 0.914488 0.835222 Ag\n0.466562 0.085512 0.664778 Ag\n0.686245 0.404217 0.840339 Br\n0.186245 0.595783 0.659661 Br\n0.813755 0.404217 0.340339 Br\n0.313755 0.595783 0.159661 Br\n0.776233 0.727632 0.282766 O\n0.621807 0.436305 0.657012 O\n0.849374 0.211316 0.905409 O\n0.055195 0.755881 0.497614 O\n0.555195 0.244119 0.002386 O\n0.349374 0.788684 0.594591 O\n0.121807 0.563695 0.842988 O\n0.723767 0.727632 0.782766 O\n0.276233 0.272368 0.217234 O\n0.878193 0.436305 0.157012 O\n0.650626 0.211316 0.405409 O\n0.444805 0.755881 0.997614 O\n0.944805 0.244119 0.502386 O\n0.150626 0.788684 0.094591 O\n0.378193 0.563695 0.342988 O\n0.223767 0.272368 0.717234 O\n",
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{
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