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{
"id": "mp-755589",
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"structure_string": "Mn6 O2 F10\n1.0\n3.236542 0.000000 0.000000\n0.000000 4.922854 0.000000\n0.000000 0.000000 14.706014\nMn O F\n6 2 10\ndirect\n0.000000 0.773375 0.005883 Mn\n0.000000 0.725838 0.333194 Mn\n0.000000 0.781561 0.658276 Mn\n0.500000 0.218439 0.158276 Mn\n0.500000 0.226625 0.505883 Mn\n0.500000 0.274162 0.833194 Mn\n0.500000 0.949486 0.599909 O\n0.000000 0.050514 0.099909 O\n0.500000 0.932300 0.271682 F\n0.500000 0.957743 0.934488 F\n0.000000 0.067700 0.771682 F\n0.000000 0.042257 0.434488 F\n0.000000 0.421001 0.227547 F\n0.000000 0.436335 0.565884 F\n0.000000 0.475526 0.903136 F\n0.500000 0.563665 0.065884 F\n0.500000 0.524474 0.403136 F\n0.500000 0.578999 0.727547 F\n",
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{
"id": "mp-1038761",
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"structure_string": "Mg6 Bi6\n1.0\n5.332016 0.000000 0.000000\n0.000000 3.542926 0.000000\n0.000000 0.000000 17.738614\nMg Bi\n6 6\ndirect\n-0.000000 0.500000 0.164571 Mg\n0.500000 0.500000 0.060227 Mg\n0.500000 0.000000 0.213718 Mg\n-0.000000 0.000000 0.664571 Mg\n0.500000 -0.000000 0.560227 Mg\n0.500000 0.500000 0.713718 Mg\n0.000000 0.000000 0.018030 Bi\n0.000000 -0.000000 0.305510 Bi\n0.500000 0.500000 0.404610 Bi\n0.000000 0.500000 0.518030 Bi\n-0.000000 0.500000 0.805510 Bi\n0.500000 0.000000 0.904610 Bi\n",
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},
{
"id": "mp-1234083",
"created_at": "2022-09-04T14:40:26.508917Z",
"structure_string": "Ba3 Ca1 Ti3 O8\n1.0\n5.806002 0.022237 0.907145\n-2.884028 5.037581 -0.906288\n1.012814 -0.589384 8.635201\nBa Ca Ti O\n3 1 3 8\ndirect\n0.982268 0.017594 0.009618 Ba\n0.383977 0.615635 0.737911 Ba\n0.583646 0.416303 0.248332 Ba\n0.813897 0.185983 0.468562 Ca\n0.088301 0.911132 0.600113 Ti\n0.299397 0.700463 0.140016 Ti\n0.691674 0.307874 0.854439 Ti\n0.980445 0.524514 0.989277 O\n0.087628 0.429977 0.264571 O\n0.474931 0.019341 0.989134 O\n0.570324 0.912938 0.264311 O\n0.415907 0.097879 0.674994 O\n0.485666 0.514311 0.981046 O\n0.901566 0.583588 0.675182 O\n0.900091 0.099279 0.704379 O\n",
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"density_atomic": 0.06075092514767753,
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"formula_full": "Ba3 Ca1 Ti3 O8",
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{
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"created_at": "2022-09-04T14:40:26.260694Z",
"structure_string": "Tb1 Cd1 Pd2\n1.0\n0.000000 3.405317 3.405317\n3.405317 0.000000 3.405317\n3.405317 3.405317 0.000000\nTb Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"spacegroup": 225
},
{
"id": "mp-1213922",
"created_at": "2022-09-04T14:40:26.532574Z",
"structure_string": "Cl8 O8\n1.0\n-7.523461 7.523461 8.143705\n7.523461 -7.523461 8.143705\n7.523461 7.523461 -8.143705\nCl O\n8 8\ndirect\n0.262386 0.195857 0.066529 Cl\n0.129328 0.195857 0.933471 Cl\n0.945857 0.379328 0.433471 Cl\n0.620672 0.054143 0.566529 Cl\n0.487614 0.054143 0.433471 Cl\n0.945857 0.512386 0.566529 Cl\n0.804143 0.870672 0.066529 Cl\n0.804143 0.737614 0.933471 Cl\n0.333724 0.087404 0.246321 O\n0.841083 0.087404 0.753679 O\n0.837404 0.091083 0.253679 O\n0.908917 0.162596 0.746321 O\n0.416276 0.162596 0.253679 O\n0.837404 0.583724 0.746321 O\n0.912596 0.158917 0.246321 O\n0.912596 0.666276 0.753679 O\n",
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"elements": [
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"chemical_system": "Cl-O",
"density": 0.37070406560715863,
"density_atomic": 0.008677659600570875,
"volume": 1843.8151225645463,
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"formula_full": "Cl8 O8",
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"energy": -55.14594911,
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"spacegroup": 141
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{
"id": "mp-1234473",
"created_at": "2022-09-04T14:40:26.389953Z",
"structure_string": "Mg1 Ag20 Bi4 O16\n1.0\n6.055923 0.002681 -0.222880\n-0.005792 8.780432 0.177268\n-0.198650 0.269520 13.007287\nMg Ag Bi O\n1 20 4 16\ndirect\n0.078513 0.834462 0.330252 Mg\n0.317053 0.679215 0.126005 Ag\n0.730934 0.760141 0.628512 Ag\n0.060446 0.469642 0.992217 Ag\n0.474491 0.002374 0.493761 Ag\n0.017642 0.153150 0.675546 Ag\n0.487668 0.617009 0.843545 Ag\n0.952379 0.998282 0.498902 Ag\n0.542176 0.395118 0.122072 Ag\n0.534186 0.993839 0.227104 Ag\n0.948134 0.463904 0.228946 Ag\n0.479191 0.993529 0.750961 Ag\n0.039212 0.494571 0.732137 Ag\n0.520891 0.974492 0.995582 Ag\n0.020074 0.545080 0.489531 Ag\n0.280971 0.250170 0.865476 Ag\n0.238170 0.770381 0.622898 Ag\n0.750966 0.677495 0.089796 Ag\n0.742619 0.224066 0.357023 Ag\n0.772892 0.254480 0.863795 Ag\n0.228581 0.226795 0.361377 Ag\n0.518827 0.375979 0.605112 Bi\n0.995422 0.854116 0.881903 Bi\n0.533497 0.636300 0.370769 Bi\n0.035890 0.091589 0.112978 Bi\n0.167935 0.323414 0.119693 O\n0.400905 0.879479 0.358734 O\n0.936875 0.608206 0.863394 O\n0.587360 0.127172 0.622138 O\n0.996641 0.897923 0.700804 O\n0.516410 0.386015 0.786328 O\n0.031291 0.118888 0.936589 O\n0.465540 0.636466 0.540897 O\n0.038500 0.826379 0.056787 O\n0.499086 0.359991 0.425032 O\n0.676212 0.128636 0.103497 O\n0.864235 0.763674 0.431293 O\n0.357209 0.844957 0.874984 O\n0.157641 0.365679 0.603424 O\n0.985258 0.063097 0.300388 O\n0.184741 0.626703 0.301486 O\n",
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"formula_full": "Mg1 Ag20 Bi4 O16",
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{
"id": "mp-1342911",
"created_at": "2022-09-04T14:40:26.393301Z",
"structure_string": "Ba2 H2 Pd1 S10 O34\n1.0\n9.144681 0.000000 0.000000\n-0.331324 9.491984 0.000000\n-1.121316 -4.754054 8.302680\nBa H Pd S O\n2 2 1 10 34\ndirect\n0.737279 0.296347 0.913184 Ba\n0.262721 0.703653 0.086816 Ba\n0.576316 0.840715 0.566662 H\n0.423684 0.159285 0.433338 H\n0.000000 0.000000 0.500000 Pd\n0.642550 0.847701 0.270994 S\n0.357450 0.152299 0.729006 S\n0.700873 0.501727 0.404885 S\n0.299127 0.498273 0.595115 S\n0.927408 0.379169 0.291764 S\n0.072592 0.620831 0.708236 S\n0.866213 0.963968 0.792707 S\n0.133787 0.036032 0.207293 S\n0.612814 0.751062 0.824289 S\n0.387186 0.248938 0.175711 S\n0.505287 0.827119 0.188472 O\n0.494713 0.172881 0.811528 O\n0.636747 0.826817 0.428778 O\n0.363253 0.173183 0.571222 O\n0.732354 0.976729 0.173160 O\n0.267646 0.023271 0.826840 O\n0.758137 0.680557 0.313954 O\n0.241863 0.319443 0.686046 O\n0.583299 0.478834 0.303631 O\n0.416701 0.521166 0.696369 O\n0.682505 0.458067 0.566072 O\n0.317495 0.541933 0.433928 O\n0.849459 0.402268 0.430678 O\n0.150541 0.597732 0.569322 O\n0.809172 0.344619 0.198403 O\n0.190828 0.655381 0.801597 O\n0.007073 0.523975 0.211203 O\n0.992927 0.476025 0.788797 O\n0.032061 0.240650 0.409637 O\n0.967939 0.759350 0.590363 O\n0.836502 0.009903 0.618389 O\n0.163498 0.990097 0.381611 O\n0.866225 0.101386 0.817491 O\n0.133775 0.898614 0.182509 O\n0.979493 0.837451 0.888107 O\n0.020507 0.162549 0.111893 O\n0.705171 0.885638 0.853920 O\n0.294829 0.114362 0.146080 O\n0.530195 0.851554 0.650723 O\n0.469805 0.148446 0.349277 O\n0.508641 0.708049 0.933359 O\n0.491359 0.291951 0.066641 O\n0.712514 0.629774 0.837247 O\n0.287486 0.370226 0.162753 O\n",
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{
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"structure_string": "Li4 Cr2 C4 O12\n1.0\n7.847524 0.000000 0.000000\n0.000000 5.253105 0.000000\n0.000000 3.036251 6.484588\nLi Cr C O\n4 2 4 12\ndirect\n0.928051 0.097243 0.270002 Li\n0.428051 0.902757 0.229998 Li\n0.571949 0.097243 0.770002 Li\n0.071949 0.902757 0.729998 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.271206 0.344646 0.349052 C\n0.771206 0.655354 0.150948 C\n0.228794 0.344646 0.849052 C\n0.728794 0.655354 0.650948 C\n0.126297 0.206364 0.408502 O\n0.894784 0.761426 0.215310 O\n0.394784 0.238574 0.284690 O\n0.626297 0.793636 0.091498 O\n0.284277 0.582260 0.358985 O\n0.784277 0.417740 0.141015 O\n0.215723 0.582260 0.858985 O\n0.715723 0.417740 0.641015 O\n0.373703 0.206364 0.908502 O\n0.605216 0.761426 0.715310 O\n0.105216 0.238574 0.784690 O\n0.873703 0.793636 0.591498 O\n",
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"formula_full": "Li4 Cr2 C4 O12",
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{
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"structure_string": "Te2 Mo3 W1 S6\n1.0\n1.637544 -2.836309 0.000000\n1.637544 2.836309 0.000000\n0.000000 0.000000 37.784817\nTe Mo W S\n2 3 1 6\ndirect\n0.333333 0.666667 0.332788 Te\n0.333333 0.666667 0.230861 Te\n0.333333 0.666667 0.093584 Mo\n0.333333 0.666667 0.469908 Mo\n0.666667 0.333333 0.281840 Mo\n0.666667 0.333333 0.657589 W\n0.333333 0.666667 0.698383 S\n0.666667 0.333333 0.052837 S\n0.666667 0.333333 0.429261 S\n0.666667 0.333333 0.134322 S\n0.666667 0.333333 0.510602 S\n0.333333 0.666667 0.616773 S\n",
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{
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{
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"formula_full": "Cu1 Ni1 Pd1",
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{
"id": "mp-1217629",
"created_at": "2022-09-04T14:40:26.896859Z",
"structure_string": "Tb3 Mg1\n1.0\n3.622086 0.000000 0.000000\n0.000000 3.622086 0.000000\n0.000000 0.000000 9.104028\nTb Mg\n3 1\ndirect\n0.500000 0.500000 0.765585 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.234415 Tb\n0.000000 0.000000 0.000000 Mg\n",
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"elements": [
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"chemical_system": "Mg-Tb",
"density": 6.966361002705579,
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"volume": 119.44035899586493,
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"formula_full": "Tb3 Mg1",
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"updated_at": "2021-11-28T01:34:59.116000Z",
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}
]
}