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{
"id": "mp-1198374",
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"structure_string": "Ba4 H28 Cl8 O30\n1.0\n6.879370 9.383804 0.000000\n-6.879370 9.383804 0.000000\n0.000000 2.102678 6.460041\nBa H Cl O\n4 28 8 30\ndirect\n0.868737 0.617433 0.757003 Ba\n0.382567 0.131263 0.742997 Ba\n0.131263 0.382567 0.242997 Ba\n0.617433 0.868737 0.257003 Ba\n0.908034 0.322919 0.051789 H\n0.677081 0.091966 0.448211 H\n0.091966 0.677081 0.948211 H\n0.322919 0.908034 0.551789 H\n0.024736 0.319084 0.870696 H\n0.680916 0.975264 0.629304 H\n0.975264 0.680916 0.129304 H\n0.319084 0.024736 0.370696 H\n0.726169 0.383179 0.848808 H\n0.616821 0.273831 0.651192 H\n0.273831 0.616821 0.151192 H\n0.383179 0.726169 0.348808 H\n0.620737 0.501783 0.819692 H\n0.498217 0.379263 0.680308 H\n0.379263 0.498217 0.180308 H\n0.501783 0.620737 0.319692 H\n0.762203 0.169471 0.854631 H\n0.830529 0.237797 0.645369 H\n0.237797 0.830529 0.145369 H\n0.169471 0.762203 0.354631 H\n0.595658 0.460358 0.132093 H\n0.539642 0.404342 0.367907 H\n0.404342 0.539642 0.867907 H\n0.460358 0.595658 0.632093 H\n0.863437 0.177107 0.335818 H\n0.822893 0.136563 0.164182 H\n0.136563 0.822893 0.664182 H\n0.177107 0.863437 0.835818 H\n0.772279 0.514288 0.342260 Cl\n0.485712 0.227721 0.157740 Cl\n0.227721 0.485712 0.657740 Cl\n0.514288 0.772279 0.842260 Cl\n0.941553 0.871137 0.356740 Cl\n0.128863 0.058447 0.143260 Cl\n0.058447 0.128863 0.643260 Cl\n0.871137 0.941553 0.856740 Cl\n0.890516 0.497005 0.432666 O\n0.502995 0.109484 0.067334 O\n0.109484 0.502995 0.567334 O\n0.497005 0.890516 0.932666 O\n0.751375 0.633891 0.167464 O\n0.366109 0.248625 0.332536 O\n0.248625 0.366109 0.832536 O\n0.633891 0.751375 0.667464 O\n0.878593 0.775589 0.324576 O\n0.224411 0.121407 0.175424 O\n0.121407 0.224411 0.675424 O\n0.775589 0.878593 0.824576 O\n0.030455 0.801409 0.517570 O\n0.198591 0.969545 0.982430 O\n0.969545 0.198591 0.482430 O\n0.801409 0.030455 0.017570 O\n0.971004 0.367003 0.977496 O\n0.632997 0.028996 0.522504 O\n0.028996 0.632997 0.022504 O\n0.367003 0.971004 0.477496 O\n0.694674 0.466322 0.885089 O\n0.533678 0.305326 0.614911 O\n0.305326 0.533678 0.114911 O\n0.466322 0.694674 0.385089 O\n0.752115 0.247885 0.750000 O\n0.247885 0.752115 0.250000 O\n0.525471 0.474529 0.250000 O\n0.474529 0.525471 0.750000 O\n0.800414 0.199586 0.250000 O\n0.199586 0.800414 0.750000 O\n",
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"formula_full": "Ba4 H28 Cl8 O30",
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{
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"structure_string": "Na5 Ti12 O24\n1.0\n8.977347 0.000000 0.000000\n0.000000 5.519832 0.000000\n0.000000 0.025478 9.531674\nNa Ti O\n5 12 24\ndirect\n0.500000 0.456741 0.978139 Na\n0.000000 0.537315 0.024739 Na\n0.000000 0.961167 0.519613 Na\n0.335168 0.954550 0.523048 Na\n0.664832 0.954550 0.523048 Na\n0.500000 0.004055 0.148027 Ti\n0.826737 0.014096 0.145581 Ti\n0.173263 0.014096 0.145581 Ti\n0.170587 0.487560 0.647146 Ti\n0.500000 0.479177 0.645550 Ti\n0.829413 0.487560 0.647146 Ti\n0.333831 0.505828 0.351533 Ti\n0.000000 0.512818 0.357293 Ti\n0.666169 0.505828 0.351533 Ti\n0.000000 0.989551 0.855826 Ti\n0.675136 0.981701 0.863107 Ti\n0.324864 0.981701 0.863107 Ti\n0.328841 0.178844 0.039071 O\n0.671159 0.178844 0.039071 O\n0.000000 0.154782 0.039583 O\n0.832235 0.185062 0.767630 O\n0.167765 0.185062 0.767630 O\n0.500000 0.196796 0.772744 O\n0.837748 0.300501 0.275455 O\n0.162252 0.300501 0.275455 O\n0.500000 0.300565 0.271009 O\n0.331115 0.333768 0.534067 O\n0.668885 0.333768 0.534067 O\n0.000000 0.340374 0.541574 O\n0.500000 0.675508 0.458436 O\n0.832636 0.679447 0.462345 O\n0.167364 0.679447 0.462345 O\n0.000000 0.698104 0.726546 O\n0.335679 0.699963 0.723922 O\n0.664321 0.699963 0.723922 O\n0.331730 0.804514 0.228911 O\n0.668270 0.804514 0.228911 O\n0.000000 0.797677 0.226138 O\n0.829522 0.816160 0.964584 O\n0.500000 0.839486 0.962384 O\n0.170478 0.816160 0.964584 O\n",
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"formula_full": "Na5 Ti12 O24",
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{
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"created_at": "2022-09-04T14:41:05.342419Z",
"structure_string": "K4 Er4 S8 O40\n1.0\n8.156983 0.000000 0.000000\n0.000000 10.101841 0.000000\n0.000000 1.708205 10.848775\nK Er S O\n4 4 8 40\ndirect\n0.267946 0.909423 0.132903 K\n0.732054 0.090577 0.867097 K\n0.767946 0.590577 0.867097 K\n0.232054 0.409423 0.132903 K\n0.763781 0.967359 0.317513 Er\n0.236219 0.032641 0.682487 Er\n0.263781 0.532641 0.682487 Er\n0.736219 0.467359 0.317513 Er\n0.649503 0.689443 0.531369 S\n0.350497 0.310557 0.468631 S\n0.149503 0.810557 0.468631 S\n0.850497 0.189443 0.531369 S\n0.773436 0.793590 0.116748 S\n0.226564 0.206410 0.883252 S\n0.273436 0.706410 0.883252 S\n0.726564 0.293590 0.116748 S\n0.621476 0.851001 0.165274 O\n0.378524 0.148999 0.834726 O\n0.121476 0.648999 0.834726 O\n0.878524 0.351001 0.165274 O\n0.912795 0.854477 0.178930 O\n0.087205 0.145523 0.821070 O\n0.412795 0.645523 0.821070 O\n0.587205 0.354477 0.178930 O\n0.982107 0.872080 0.436503 O\n0.017893 0.127920 0.563497 O\n0.482107 0.627920 0.563497 O\n0.517893 0.372080 0.436503 O\n0.617764 0.811737 0.440325 O\n0.382236 0.188263 0.559675 O\n0.117764 0.688263 0.559675 O\n0.882236 0.311737 0.440325 O\n0.284517 0.679027 0.017529 O\n0.715483 0.320973 0.982471 O\n0.784517 0.820973 0.982471 O\n0.215483 0.179027 0.017529 O\n0.470887 0.550248 0.290432 O\n0.529113 0.449752 0.709568 O\n0.970887 0.949752 0.709568 O\n0.029113 0.050248 0.290432 O\n0.732246 0.719556 0.640900 O\n0.267754 0.280444 0.359100 O\n0.232246 0.780444 0.359100 O\n0.767754 0.219556 0.640900 O\n0.745123 0.593381 0.468759 O\n0.254877 0.406619 0.531241 O\n0.245123 0.906619 0.531241 O\n0.754877 0.093381 0.468759 O\n0.776743 0.643443 0.158226 O\n0.223257 0.356557 0.841774 O\n0.276743 0.856557 0.841774 O\n0.723257 0.143443 0.158226 O\n0.512009 0.964815 0.707744 O\n0.487991 0.035185 0.292256 O\n0.012009 0.535185 0.292256 O\n0.987991 0.464815 0.707744 O\n",
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"spacegroup": 14
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{
"id": "mp-6386",
"created_at": "2022-09-04T14:40:54.290383Z",
"structure_string": "K16 Zn8 Ge8 O32\n1.0\n5.629397 0.000000 0.000000\n0.000000 11.292724 0.000000\n0.000000 0.000000 16.050426\nK Zn Ge O\n16 8 8 32\ndirect\n0.955253 0.734773 0.995015 K\n0.044747 0.265227 0.495015 K\n0.044747 0.234773 0.995015 K\n0.955253 0.765227 0.495015 K\n0.453710 0.732083 0.127672 K\n0.546290 0.267917 0.627672 K\n0.546290 0.232083 0.127672 K\n0.453710 0.767917 0.627672 K\n0.994002 0.515067 0.373563 K\n0.005998 0.484933 0.873563 K\n0.005998 0.015067 0.373563 K\n0.491549 0.986448 0.252895 K\n0.491549 0.513552 0.752895 K\n0.508451 0.486448 0.252895 K\n0.508451 0.013552 0.752895 K\n0.994002 0.984933 0.873563 K\n0.486305 0.510125 0.501674 Zn\n0.030170 0.239102 0.248008 Zn\n0.030170 0.260898 0.748008 Zn\n0.969830 0.739102 0.248008 Zn\n0.486305 0.989875 0.001674 Zn\n0.513695 0.010125 0.501674 Zn\n0.513695 0.489875 0.001674 Zn\n0.969830 0.760898 0.748008 Zn\n0.983453 0.990180 0.123551 Ge\n0.016547 0.009820 0.623551 Ge\n0.016547 0.490180 0.123551 Ge\n0.983453 0.509820 0.623551 Ge\n0.473056 0.764507 0.377818 Ge\n0.526944 0.235493 0.877818 Ge\n0.526944 0.264507 0.377818 Ge\n0.473056 0.735493 0.877818 Ge\n0.707820 0.513145 0.104424 O\n0.292180 0.486855 0.604424 O\n0.292180 0.013145 0.104424 O\n0.707820 0.986855 0.604424 O\n0.177215 0.525251 0.030584 O\n0.822785 0.474749 0.530584 O\n0.822785 0.025251 0.030584 O\n0.177215 0.974749 0.530584 O\n0.611003 0.601002 0.911297 O\n0.388997 0.398998 0.411297 O\n0.388997 0.101002 0.911297 O\n0.611003 0.898998 0.411297 O\n0.102684 0.584422 0.207753 O\n0.897316 0.415578 0.707753 O\n0.897316 0.084422 0.207753 O\n0.910327 0.840290 0.149630 O\n0.203156 0.693601 0.827446 O\n0.796844 0.306399 0.327446 O\n0.796844 0.193601 0.827446 O\n0.203156 0.806399 0.327446 O\n0.672089 0.692467 0.307771 O\n0.327911 0.307533 0.807771 O\n0.327911 0.192467 0.307771 O\n0.672089 0.807533 0.807771 O\n0.409814 0.674893 0.466399 O\n0.590186 0.325107 0.966399 O\n0.590186 0.174893 0.466399 O\n0.409814 0.825107 0.966399 O\n0.910327 0.659710 0.649630 O\n0.089673 0.340290 0.149630 O\n0.089673 0.159710 0.649630 O\n0.102684 0.915578 0.707753 O\n",
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{
"id": "mp-757613",
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"structure_string": "Li8 Co12 Sb4 O32\n1.0\n8.258825 0.000000 0.000000\n0.000000 8.258825 0.000000\n0.000000 0.000000 8.258825\nLi Co Sb O\n8 12 4 32\ndirect\n0.996058 0.996058 0.996058 Li\n0.253942 0.253942 0.253942 Li\n0.246058 0.746058 0.753942 Li\n0.503942 0.003942 0.496058 Li\n0.496058 0.503942 0.003942 Li\n0.753942 0.246058 0.746058 Li\n0.746058 0.753942 0.246058 Li\n0.003942 0.496058 0.503942 Li\n0.117948 0.132052 0.625000 Co\n0.125000 0.382052 0.867948 Co\n0.132052 0.625000 0.117948 Co\n0.367948 0.375000 0.617948 Co\n0.375000 0.617948 0.367948 Co\n0.382052 0.867948 0.125000 Co\n0.617948 0.367948 0.375000 Co\n0.625000 0.117948 0.132052 Co\n0.632052 0.875000 0.882052 Co\n0.867948 0.125000 0.382052 Co\n0.875000 0.882052 0.632052 Co\n0.882052 0.632052 0.875000 Co\n0.125000 0.875000 0.375000 Sb\n0.375000 0.125000 0.875000 Sb\n0.625000 0.625000 0.625000 Sb\n0.875000 0.375000 0.125000 Sb\n0.105860 0.119724 0.390126 O\n0.109874 0.894140 0.619724 O\n0.112188 0.612188 0.887812 O\n0.130276 0.144140 0.859874 O\n0.119724 0.390126 0.105860 O\n0.137812 0.362188 0.637812 O\n0.140126 0.630276 0.355860 O\n0.144140 0.859874 0.130276 O\n0.355860 0.140126 0.630276 O\n0.359874 0.369724 0.855860 O\n0.362188 0.637812 0.137812 O\n0.380276 0.609874 0.605860 O\n0.369724 0.855860 0.359874 O\n0.387812 0.387812 0.387812 O\n0.390126 0.105860 0.119724 O\n0.394140 0.880276 0.890126 O\n0.605860 0.380276 0.609874 O\n0.609874 0.605860 0.380276 O\n0.612188 0.887812 0.112188 O\n0.630276 0.355860 0.140126 O\n0.619724 0.109874 0.894140 O\n0.637812 0.137812 0.362188 O\n0.640126 0.869724 0.644140 O\n0.644140 0.640126 0.869724 O\n0.855860 0.359874 0.369724 O\n0.859874 0.130276 0.144140 O\n0.862188 0.862188 0.862188 O\n0.880276 0.890126 0.394140 O\n0.869724 0.644140 0.640126 O\n0.887812 0.112188 0.612188 O\n0.890126 0.394140 0.880276 O\n0.894140 0.619724 0.109874 O\n",
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{
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"id": "mp-697905",
"created_at": "2022-09-04T14:39:09.761123Z",
"structure_string": "La8 Mg16 Ni8 H56\n1.0\n4.674816 0.000000 0.000000\n0.000000 13.968066 0.000000\n0.000000 9.279621 13.052791\nLa Mg Ni H\n8 16 8 56\ndirect\n0.767489 0.780348 0.507001 La\n0.267489 0.219652 0.992999 La\n0.232511 0.219652 0.492999 La\n0.732511 0.780348 0.007001 La\n0.758749 0.719101 0.787977 La\n0.258749 0.280899 0.712023 La\n0.241251 0.280899 0.212023 La\n0.741251 0.719101 0.287977 La\n0.258769 0.906571 0.590373 Mg\n0.758769 0.093429 0.909627 Mg\n0.741231 0.093429 0.409627 Mg\n0.241231 0.906571 0.090373 Mg\n0.253078 0.899875 0.788424 Mg\n0.753078 0.100125 0.711576 Mg\n0.746922 0.100125 0.211576 Mg\n0.246922 0.899875 0.288424 Mg\n0.236228 0.592876 0.498937 Mg\n0.736228 0.407124 0.001063 Mg\n0.763772 0.407124 0.501063 Mg\n0.263772 0.592876 0.998937 Mg\n0.260631 0.599541 0.691049 Mg\n0.760631 0.400459 0.808951 Mg\n0.739369 0.400459 0.308951 Mg\n0.239369 0.599541 0.191049 Mg\n0.778109 0.995360 0.613635 Ni\n0.278109 0.004640 0.886365 Ni\n0.221891 0.004640 0.386365 Ni\n0.721891 0.995360 0.113635 Ni\n0.724863 0.504809 0.608428 Ni\n0.224863 0.495191 0.891572 Ni\n0.275137 0.495191 0.391572 Ni\n0.775137 0.504809 0.108428 Ni\n0.726209 0.894503 0.598388 H\n0.226209 0.105497 0.901612 H\n0.273791 0.105497 0.401612 H\n0.773791 0.894503 0.098388 H\n0.697241 0.122230 0.518239 H\n0.197241 0.877770 0.981761 H\n0.302759 0.877770 0.481761 H\n0.802759 0.122230 0.018239 H\n0.099449 0.014972 0.631980 H\n0.599449 0.985028 0.868020 H\n0.900551 0.985028 0.368020 H\n0.400551 0.014972 0.131980 H\n0.631161 0.956251 0.717641 H\n0.131161 0.043749 0.782359 H\n0.368839 0.043749 0.282359 H\n0.868839 0.956251 0.217641 H\n0.727131 0.604588 0.488878 H\n0.227131 0.395412 0.011122 H\n0.272869 0.395412 0.511122 H\n0.772869 0.604588 0.988878 H\n0.782593 0.376730 0.642084 H\n0.282593 0.623270 0.857916 H\n0.217407 0.623270 0.357916 H\n0.717407 0.376730 0.142084 H\n0.407533 0.480449 0.653860 H\n0.907533 0.519551 0.846140 H\n0.592467 0.519551 0.346140 H\n0.092467 0.480449 0.153860 H\n0.868265 0.558002 0.662060 H\n0.368265 0.441998 0.837940 H\n0.131735 0.441998 0.337940 H\n0.631735 0.558002 0.162060 H\n0.262076 0.700450 0.539517 H\n0.762076 0.299550 0.960483 H\n0.737924 0.299550 0.460483 H\n0.237924 0.700450 0.039517 H\n0.013440 0.734568 0.652272 H\n0.513440 0.265432 0.847728 H\n0.986560 0.265432 0.347728 H\n0.486560 0.734568 0.152272 H\n0.269321 0.798597 0.739132 H\n0.769321 0.201403 0.760868 H\n0.730679 0.201403 0.260868 H\n0.230679 0.798597 0.239132 H\n0.494315 0.761662 0.887704 H\n0.994315 0.238338 0.612296 H\n0.505685 0.238338 0.112296 H\n0.005685 0.761662 0.387704 H\n0.538076 0.715994 0.659347 H\n0.038076 0.284006 0.840653 H\n0.461924 0.284006 0.340653 H\n0.961924 0.715994 0.159347 H\n0.967574 0.789088 0.873166 H\n0.467574 0.210912 0.626834 H\n0.032426 0.210912 0.126834 H\n0.532426 0.789088 0.373166 H\n",
"nsites": 88,
"nelements": 4,
"elements": [
"La",
"Mg",
"Ni",
"H"
],
"chemical_system": "H-La-Mg-Ni",
"density": 3.947381791359769,
"density_atomic": 0.10324724874797438,
"volume": 852.3229535617672,
"volume_molar": 5.832737271963529,
"formula_full": "La8 Mg16 Ni8 H56",
"formula_reduced": "LaMg2NiH7",
"formula_anonymous": "ABC2D7",
"energy": -342.4568363,
"energy_per_atom": -3.8915549579545456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.4328363,
"band_gap": 0.9506000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.776000Z",
"spacegroup": 14
}
]
}