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{
"id": "mp-1223349",
"created_at": "2022-09-04T14:45:12.428503Z",
"structure_string": "K2 Rb4 Si2 F14\n1.0\n5.617391 -5.667742 0.000000\n5.617391 5.667742 0.000000\n0.000000 0.000000 5.814581\nK Rb Si F\n2 4 2 14\ndirect\n0.194980 0.194980 0.500000 K\n0.805020 0.805020 0.500000 K\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.693861 0.306139 0.500000 Rb\n0.306139 0.693861 0.500000 Rb\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.893657 0.106343 0.788272 F\n0.106343 0.893657 0.788272 F\n0.391945 0.391945 0.788792 F\n0.608055 0.608055 0.788792 F\n0.106343 0.893657 0.211728 F\n0.893657 0.106343 0.211728 F\n0.608055 0.608055 0.211208 F\n0.391945 0.391945 0.211208 F\n0.651629 0.348371 0.000000 F\n0.348371 0.651629 0.000000 F\n0.152947 0.152947 0.000000 F\n0.847053 0.847053 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n",
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{
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"structure_string": "Mg14 Mn1 Ni1\n1.0\n6.250705 0.003960 0.000000\n-3.121923 5.407329 0.000000\n0.000000 0.000000 9.827287\nMg Mn Ni\n14 1 1\ndirect\n0.171163 0.335581 0.625000 Mg\n0.170076 0.835038 0.625000 Mg\n0.675750 0.334416 0.125000 Mg\n0.665373 0.333357 0.625000 Mg\n0.675750 0.841333 0.125000 Mg\n0.665373 0.832015 0.625000 Mg\n0.322436 0.157327 0.354627 Mg\n0.322436 0.157327 0.895373 Mg\n0.322436 0.665110 0.354627 Mg\n0.322436 0.665110 0.895373 Mg\n0.839058 0.169529 0.372766 Mg\n0.839058 0.169529 0.877234 Mg\n0.844041 0.672021 0.364865 Mg\n0.844041 0.672021 0.885135 Mg\n0.156995 0.328497 0.125000 Mn\n0.163577 0.831788 0.125000 Ni\n",
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"volume": 332.28004360572334,
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"formula_full": "Mg14 Mn1 Ni1",
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"updated_at": "2021-11-28T01:36:55.696000Z",
"spacegroup": 38
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{
"id": "mp-1100427",
"created_at": "2022-09-04T14:45:12.433317Z",
"structure_string": "K1 Na1 Sb1\n1.0\n4.686865 0.000000 2.705963\n1.562288 4.418818 2.705963\n0.000000 0.000000 5.411924\nK Na Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n",
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"formula_full": "K1 Na1 Sb1",
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},
{
"id": "mp-1523209",
"created_at": "2022-09-04T14:45:12.434675Z",
"structure_string": "K1 Ca1 Zr1 Bi1 O6\n1.0\n-0.000000 -4.195584 -4.195584\n4.195584 0.000000 -4.195584\n4.195584 -4.195584 -0.000000\nK Ca Zr Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Bi\n0.748976 0.251024 0.251024 O\n0.251024 0.748976 0.748976 O\n0.748976 0.251024 0.748976 O\n0.251024 0.748976 0.251024 O\n0.748976 0.748976 0.251024 O\n0.251024 0.251024 0.748976 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"volume": 147.7091018143779,
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"formula_full": "K1 Ca1 Zr1 Bi1 O6",
"formula_reduced": "KCaZrBiO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
"id": "mp-1221566",
"created_at": "2022-09-04T14:45:12.436695Z",
"structure_string": "Mn1 Ni2 Sb1\n1.0\n0.000000 3.017823 3.017823\n3.017823 0.000000 3.017823\n3.017823 3.017823 0.000000\nMn Ni Sb\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"formula_full": "Mn1 Ni2 Sb1",
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"formula_anonymous": "ABC2",
"energy": -25.05741822,
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"updated_at": "2021-11-28T01:36:57.538000Z",
"spacegroup": 216
},
{
"id": "mp-771346",
"created_at": "2022-09-04T14:45:12.449361Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n6.472256 0.000000 0.000000\n0.000000 5.115807 0.000000\n0.000000 0.290097 8.549590\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.514550 0.030867 0.002505 Li\n0.190574 0.440484 0.186598 Li\n0.411814 0.445536 0.522012 Li\n0.911814 0.554464 0.477988 Li\n0.690574 0.559516 0.813402 Li\n0.014550 0.969133 0.997495 Li\n0.753377 0.025302 0.274410 Cr\n0.253377 0.974698 0.725590 Cr\n0.250108 0.958281 0.336655 P\n0.750108 0.041719 0.663345 P\n0.738671 0.524480 0.120105 C\n0.238671 0.475520 0.879895 C\n0.710729 0.352114 0.015122 O\n0.757778 0.770489 0.075039 O\n0.066589 0.076235 0.236752 O\n0.443589 0.009969 0.233251 O\n0.751007 0.459100 0.267707 O\n0.213014 0.662371 0.372847 O\n0.272799 0.111042 0.487986 O\n0.772799 0.888958 0.512014 O\n0.713014 0.337629 0.627153 O\n0.251007 0.540900 0.732293 O\n0.943589 0.990031 0.766749 O\n0.566589 0.923765 0.763248 O\n0.257778 0.229511 0.924961 O\n0.210729 0.647886 0.984878 O\n",
"nsites": 26,
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"elements": [
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"P",
"C",
"O"
],
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"density": 2.6724923425900204,
"density_atomic": 0.09184557151858636,
"volume": 283.0838718744159,
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"formula_full": "Li6 Cr2 P2 C2 O14",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 4
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{
"id": "mp-27532",
"created_at": "2022-09-04T14:45:12.449886Z",
"structure_string": "Si4 Pb8 Se16\n1.0\n7.386488 0.000000 0.000000\n0.000000 8.802417 0.000000\n0.000000 4.334845 13.302153\nSi Pb Se\n4 8 16\ndirect\n0.747956 0.203613 0.354681 Si\n0.247956 0.796387 0.145319 Si\n0.252044 0.796387 0.645319 Si\n0.752044 0.203613 0.854681 Si\n0.637158 0.556030 0.137716 Pb\n0.137158 0.443970 0.362284 Pb\n0.362842 0.443970 0.862284 Pb\n0.862842 0.556030 0.637716 Pb\n0.643854 0.054420 0.125624 Pb\n0.143854 0.945580 0.374376 Pb\n0.356146 0.945580 0.874376 Pb\n0.856146 0.054420 0.625624 Pb\n0.765657 0.936455 0.443869 Se\n0.265657 0.063545 0.056131 Se\n0.234343 0.063545 0.556131 Se\n0.734343 0.936455 0.943869 Se\n0.522813 0.269886 0.737774 Se\n0.022813 0.730114 0.762226 Se\n0.477187 0.730114 0.262226 Se\n0.977187 0.269886 0.237774 Se\n0.517626 0.746270 0.734818 Se\n0.017626 0.253730 0.765182 Se\n0.482374 0.253730 0.265182 Se\n0.982374 0.746270 0.234818 Se\n0.723780 0.363453 0.957423 Se\n0.223780 0.636547 0.542577 Se\n0.276220 0.636547 0.042577 Se\n0.776220 0.363453 0.457423 Se\n",
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"volume": 864.8919880959537,
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"formula_full": "Si4 Pb8 Se16",
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{
"id": "mp-766107",
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"structure_string": "Na2 V12 O26\n1.0\n-0.000003 3.752031 -0.002932\n-11.382255 1.875891 0.057681\n-4.393036 -0.008853 11.295315\nNa V O\n2 12 26\ndirect\n0.172338 0.652978 0.717911 Na\n0.824148 0.348268 0.280065 Na\n0.046819 0.897286 0.959137 V\n0.563415 0.873972 0.772807 V\n0.573188 0.857416 0.484036 V\n0.073555 0.857536 0.284183 V\n0.772597 0.451996 0.920848 V\n0.753326 0.488008 0.604570 V\n0.222931 0.512870 0.387860 V\n0.227193 0.549647 0.073182 V\n0.930307 0.141672 0.715383 V\n0.429589 0.142209 0.515930 V\n0.438665 0.126230 0.227863 V\n0.950870 0.102481 0.041785 V\n0.555294 0.887789 0.934038 O\n0.040047 0.920619 0.782370 O\n0.544835 0.913687 0.601329 O\n0.065562 0.873746 0.444021 O\n0.640791 0.717909 0.809607 O\n0.553588 0.897664 0.305706 O\n0.043128 0.916571 0.108330 O\n0.652756 0.698732 0.554332 O\n0.251703 0.494792 0.932237 O\n0.151237 0.696482 0.325250 O\n0.748856 0.496978 0.765187 O\n0.145930 0.707783 0.025656 O\n0.246148 0.504684 0.570958 O\n0.753072 0.496831 0.429244 O\n0.851900 0.295735 0.972907 O\n0.253970 0.502666 0.244676 O\n0.848790 0.301760 0.674501 O\n0.751275 0.498570 0.064605 O\n0.347773 0.300879 0.445871 O\n0.959865 0.081266 0.892155 O\n0.450602 0.100904 0.693745 O\n0.359111 0.282074 0.192196 O\n0.938171 0.125272 0.555144 O\n0.459528 0.084731 0.399212 O\n0.962657 0.078478 0.218839 O\n0.444756 0.113800 0.066524 O\n",
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"formula_full": "Na2 V12 O26",
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{
"id": "mp-1194959",
"created_at": "2022-09-04T14:45:12.455753Z",
"structure_string": "K2 Sb4 P2 S4 O24\n1.0\n5.231139 0.000000 0.000000\n0.464044 8.144374 0.000000\n0.479425 1.695384 12.749897\nK Sb P S O\n2 4 2 4 24\ndirect\n0.727126 0.838237 0.149336 K\n0.272874 0.161763 0.850664 K\n0.780318 0.736754 0.463060 Sb\n0.219682 0.263246 0.536940 Sb\n0.186311 0.302613 0.169988 Sb\n0.813689 0.697387 0.830012 Sb\n0.265579 0.967543 0.357853 P\n0.734421 0.032457 0.642147 P\n0.706375 0.391031 0.339855 S\n0.293625 0.608969 0.660145 S\n0.740966 0.284251 0.020365 S\n0.259034 0.715749 0.979635 S\n0.431823 0.392500 0.314534 O\n0.568177 0.607500 0.685466 O\n0.812780 0.556841 0.311439 O\n0.187220 0.443159 0.688561 O\n0.735085 0.333598 0.453888 O\n0.264915 0.666402 0.546112 O\n0.853968 0.267117 0.279130 O\n0.146032 0.732883 0.720870 O\n0.769317 0.284497 0.907200 O\n0.230683 0.715503 0.092800 O\n0.747293 0.447037 0.056957 O\n0.252707 0.552963 0.943043 O\n0.502884 0.196416 0.060569 O\n0.497116 0.803584 0.939431 O\n0.967498 0.173014 0.072177 O\n0.032502 0.826986 0.927823 O\n0.250319 0.066160 0.451324 O\n0.749681 0.933840 0.548676 O\n0.025129 0.864272 0.357460 O\n0.974871 0.135728 0.642540 O\n0.512531 0.852279 0.361188 O\n0.487469 0.147721 0.638812 O\n0.285918 0.072781 0.248344 O\n0.714082 0.927219 0.751656 O\n",
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"formula_full": "K2 Sb4 P2 S4 O24",
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{
"id": "mp-1232385",
"created_at": "2022-09-04T14:45:12.456160Z",
"structure_string": "Tb4 Mg2 S8\n1.0\n-4.104433 4.104433 4.274114\n4.104433 -4.104433 4.274114\n4.104433 4.104433 -4.274114\nTb Mg S\n4 2 8\ndirect\n0.875000 0.757142 0.382142 Tb\n0.507142 0.125000 0.882142 Tb\n0.375000 0.492858 0.617858 Tb\n0.242858 0.625000 0.117858 Tb\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506324 0.378388 0.263027 S\n0.756703 0.493676 0.872064 S\n0.115361 0.243297 0.736973 S\n0.621612 0.884639 0.127936 S\n0.243676 0.006703 0.372064 S\n0.993297 0.365361 0.236973 S\n0.634639 0.871612 0.627936 S\n0.128388 0.756324 0.763027 S\n",
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{
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}
]
}