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{
"id": "mp-1208959",
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"structure_string": "Sm12 Ge8 Rh8\n1.0\n5.651319 0.000000 0.000000\n0.000000 8.068310 0.000000\n0.000000 0.000000 13.391608\nSm Ge Rh\n12 8 8\ndirect\n0.143745 0.398534 0.101171 Sm\n0.856255 0.601466 0.898829 Sm\n0.856255 0.601466 0.601171 Sm\n0.856255 0.898534 0.398829 Sm\n0.143745 0.398534 0.398829 Sm\n0.143745 0.101466 0.601171 Sm\n0.143745 0.101466 0.898829 Sm\n0.856255 0.898534 0.101171 Sm\n0.635413 0.259083 0.250000 Sm\n0.364587 0.740917 0.750000 Sm\n0.364587 0.759083 0.250000 Sm\n0.635413 0.240917 0.750000 Sm\n0.141964 0.113232 0.250000 Ge\n0.858036 0.886768 0.750000 Ge\n0.858036 0.613232 0.250000 Ge\n0.141964 0.386768 0.750000 Ge\n0.638854 0.250000 0.000000 Ge\n0.361146 0.750000 0.000000 Ge\n0.361146 0.750000 0.500000 Ge\n0.638854 0.250000 0.500000 Ge\n0.370744 0.035187 0.092251 Rh\n0.629256 0.964813 0.907749 Rh\n0.629256 0.964813 0.592251 Rh\n0.629256 0.535187 0.407749 Rh\n0.370744 0.035187 0.407749 Rh\n0.370744 0.464813 0.592251 Rh\n0.370744 0.464813 0.907749 Rh\n0.629256 0.535187 0.092251 Rh\n",
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{
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},
{
"id": "mp-1234329",
"created_at": "2022-09-04T14:44:59.544859Z",
"structure_string": "Rb12 Mg1 Cl4 O4\n1.0\n8.167798 -0.147601 -0.071171\n-0.122940 7.807363 0.532012\n-0.101146 0.728165 11.384881\nRb Mg Cl O\n12 1 4 4\ndirect\n0.040218 0.530999 0.240829 Rb\n0.245457 0.315132 0.618197 Rb\n0.189584 0.200760 0.028895 Rb\n0.240366 0.728483 0.908499 Rb\n0.215823 0.811079 0.525385 Rb\n0.457076 0.859030 0.198384 Rb\n0.568361 0.011819 0.741590 Rb\n0.707074 0.246895 0.049799 Rb\n0.828675 0.231629 0.468474 Rb\n0.770108 0.752867 0.000096 Rb\n0.747207 0.729561 0.474016 Rb\n0.888220 0.488058 0.758255 Rb\n0.409300 0.222732 0.359179 Mg\n0.910676 0.953721 0.227283 Cl\n0.640961 0.496308 0.258565 Cl\n0.502081 0.593247 0.723265 Cl\n0.974794 0.983338 0.730890 Cl\n0.989763 0.487351 0.992402 O\n0.003793 0.527893 0.529787 O\n0.476194 0.974461 0.977649 O\n0.494270 0.112971 0.504037 O\n",
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"formula_full": "Rb12 Mg1 Cl4 O4",
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"spacegroup": 1
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{
"id": "mp-677269",
"created_at": "2022-09-04T14:45:05.529142Z",
"structure_string": "Ca16 Zr9 Ta7 N7 O41\n1.0\n5.616877 0.000000 0.000000\n0.008765 5.786477 0.000000\n0.072986 0.018322 32.189350\nCa Zr Ta N O\n16 9 7 7 41\ndirect\n0.017266 0.043917 0.061779 Ca\n0.009859 0.042294 0.312858 Ca\n0.017269 0.043771 0.564755 Ca\n0.015628 0.040751 0.814611 Ca\n0.480452 0.548106 0.062278 Ca\n0.486595 0.553015 0.312951 Ca\n0.481788 0.549492 0.814124 Ca\n0.487467 0.542103 0.565777 Ca\n0.503632 0.466496 0.438718 Ca\n0.508125 0.453785 0.186852 Ca\n0.505002 0.449954 0.685324 Ca\n0.506394 0.454963 0.935515 Ca\n0.987063 0.942833 0.187146 Ca\n0.976995 0.942184 0.438197 Ca\n0.985549 0.943471 0.686363 Ca\n0.992003 0.944090 0.934856 Ca\n0.501763 0.002472 0.125341 Zr\n0.994191 0.498522 0.122914 Zr\n0.993410 0.498951 0.000913 Zr\n0.996688 0.498687 0.251118 Zr\n0.994732 0.497035 0.373248 Zr\n0.995612 0.500177 0.624485 Zr\n0.994141 0.497791 0.873258 Zr\n0.993264 0.496786 0.751539 Zr\n0.994745 0.497939 0.502840 Zr\n0.490113 0.003802 0.379740 Ta\n0.513323 0.987124 0.625049 Ta\n0.516398 0.010324 0.874951 Ta\n0.503322 0.999932 0.998850 Ta\n0.501429 0.002732 0.250738 Ta\n0.498308 0.000626 0.749059 Ta\n0.495323 0.004205 0.498449 Ta\n0.404872 0.025619 0.437687 N\n0.694976 0.716341 0.638202 N\n0.786002 0.195350 0.888285 N\n0.893424 0.459113 0.061748 N\n0.898539 0.464131 0.312319 N\n0.897496 0.468682 0.811667 N\n0.900478 0.458669 0.562271 N\n0.109706 0.544046 0.188239 O\n0.102894 0.541538 0.437159 O\n0.108416 0.543247 0.687839 O\n0.106439 0.541610 0.937746 O\n0.219361 0.800527 0.012414 O\n0.217242 0.804457 0.263205 O\n0.218702 0.804901 0.513240 O\n0.202013 0.804821 0.111152 O\n0.219111 0.801629 0.361493 O\n0.217757 0.804272 0.762327 O\n0.214243 0.807704 0.612415 O\n0.212103 0.800798 0.862359 O\n0.306213 0.279150 0.011958 O\n0.309610 0.285695 0.263241 O\n0.311871 0.288923 0.512154 O\n0.308582 0.282829 0.762711 O\n0.309313 0.284465 0.361889 O\n0.309430 0.300975 0.112005 O\n0.306317 0.288201 0.614077 O\n0.302559 0.281207 0.862425 O\n0.398754 0.036236 0.190206 O\n0.402584 0.030766 0.688848 O\n0.403498 0.029298 0.937961 O\n0.600856 0.965391 0.059272 O\n0.592591 0.969787 0.811674 O\n0.597163 0.969303 0.310444 O\n0.593911 0.976803 0.562673 O\n0.698059 0.706258 0.140367 O\n0.694791 0.717899 0.236400 O\n0.694713 0.720080 0.736199 O\n0.700825 0.722689 0.486632 O\n0.695827 0.716636 0.387514 O\n0.694169 0.716109 0.984903 O\n0.689252 0.713055 0.888202 O\n0.787939 0.194631 0.236316 O\n0.784247 0.195210 0.735208 O\n0.785354 0.199351 0.485606 O\n0.785515 0.193482 0.985028 O\n0.800720 0.199058 0.141692 O\n0.788833 0.192350 0.388071 O\n0.784882 0.198377 0.639963 O\n",
"nsites": 80,
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],
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"density": 5.528043180249876,
"density_atomic": 0.07646604622620999,
"volume": 1046.2159866790482,
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"formula_full": "Ca16 Zr9 Ta7 N7 O41",
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},
{
"id": "mp-768289",
"created_at": "2022-09-04T14:44:59.551311Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n5.118627 0.000000 0.000000\n0.000000 4.818813 0.000000\n0.000000 4.792440 6.196944\nLi Fe B O\n4 2 2 8\ndirect\n0.347495 0.257296 0.248530 Li\n0.186405 0.506880 0.495728 Li\n0.652505 0.257296 0.748530 Li\n0.813595 0.506880 0.995728 Li\n0.177555 0.998752 0.001727 Fe\n0.822445 0.998752 0.501727 Fe\n0.679284 0.747100 0.248296 B\n0.320716 0.747100 0.748296 B\n0.819635 0.045922 0.049013 O\n0.399531 0.847942 0.240170 O\n0.693449 0.430722 0.255227 O\n0.807078 0.658622 0.449598 O\n0.180365 0.045922 0.549013 O\n0.600469 0.847942 0.740170 O\n0.306551 0.430722 0.755227 O\n0.192922 0.658622 0.949598 O\n",
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"volume": 152.85200084591247,
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"formula_full": "Li4 Fe2 B2 O8",
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{
"id": "mp-1247651",
"created_at": "2022-09-04T14:45:09.548607Z",
"structure_string": "Ca4 Ti1 Mn3 O12\n1.0\n3.832835 0.000000 0.000000\n0.000000 7.639092 0.000000\n0.000000 0.000000 7.639092\nCa Ti Mn O\n4 1 3 12\ndirect\n0.500000 0.252217 0.252217 Ca\n0.500000 0.252217 0.747783 Ca\n0.500000 0.747783 0.252217 Ca\n0.500000 0.747783 0.747783 Ca\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.253823 O\n0.000000 0.000000 0.746177 O\n0.000000 0.500000 0.249930 O\n0.000000 0.500000 0.750070 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253823 0.000000 O\n0.000000 0.249930 0.500000 O\n0.000000 0.746177 0.000000 O\n0.000000 0.750070 0.500000 O\n",
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{
"id": "mp-1174842",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.445683 16.988707 0.000000\n-1.445683 16.988707 0.000000\n0.000000 0.303416 5.179915\nLi Mn Co O\n8 2 4 14\ndirect\n0.502291 0.502291 0.496533 Li\n0.929882 0.929882 0.366001 Li\n0.360260 0.360260 0.219565 Li\n0.784396 0.784396 0.071183 Li\n0.210282 0.210282 0.930525 Li\n0.074707 0.074707 0.651649 Li\n0.641099 0.641099 0.772810 Li\n0.570108 0.570108 0.149332 Li\n0.001718 0.001718 0.007235 Mn\n0.286275 0.286275 0.567335 Mn\n0.428036 0.428036 0.864248 Co\n0.858488 0.858488 0.719971 Co\n0.711811 0.711811 0.424700 Co\n0.137833 0.137833 0.262292 Co\n0.530798 0.530798 0.838254 O\n0.963041 0.963041 0.710431 O\n0.391988 0.391988 0.561912 O\n0.817096 0.817096 0.402721 O\n0.250880 0.250880 0.281039 O\n0.109405 0.109405 0.966912 O\n0.678311 0.678311 0.125796 O\n0.467176 0.467176 0.155097 O\n0.894118 0.894118 0.039353 O\n0.321101 0.321101 0.852889 O\n0.755166 0.755166 0.729138 O\n0.183071 0.183071 0.591611 O\n0.031362 0.031362 0.290102 O\n0.609301 0.609301 0.451365 O\n",
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{
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"structure_string": "Zn4 Cr8 O16\n1.0\n5.113989 0.000000 0.000000\n0.000000 5.929206 0.000000\n0.000000 0.000000 10.268017\nZn Cr O\n4 8 16\ndirect\n0.365414 0.000000 0.500000 Zn\n0.634586 0.500000 0.000000 Zn\n0.041857 0.000000 0.000000 Zn\n0.958143 0.500000 0.500000 Zn\n0.009616 0.500000 0.237191 Cr\n0.009616 0.500000 0.762809 Cr\n0.990384 0.000000 0.262809 Cr\n0.990384 0.000000 0.737191 Cr\n0.500000 0.250000 0.250000 Cr\n0.500000 0.750000 0.750000 Cr\n0.500000 0.750000 0.250000 Cr\n0.500000 0.250000 0.750000 Cr\n0.356233 0.500000 0.144329 O\n0.356233 0.500000 0.855671 O\n0.643767 0.000000 0.355671 O\n0.643767 0.000000 0.644329 O\n0.689949 0.500000 0.348026 O\n0.689949 0.500000 0.651974 O\n0.310051 0.000000 0.151974 O\n0.310051 0.000000 0.848026 O\n0.165886 0.251826 0.359144 O\n0.165886 0.748174 0.640856 O\n0.834114 0.751826 0.140856 O\n0.834114 0.248174 0.859144 O\n0.834114 0.248174 0.140856 O\n0.834114 0.751826 0.859144 O\n0.165886 0.748174 0.359144 O\n0.165886 0.251826 0.640856 O\n",
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{
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"formula_full": "Li14 Mn8 P16 O56",
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},
{
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"structure_string": "Nd3 Bi1 Ru4 O14\n1.0\n6.369549 -3.706538 0.000000\n6.369549 3.706538 0.000000\n4.212658 0.000000 6.046742\nNd Bi Ru O\n3 1 4 14\ndirect\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.419524 0.419524 0.830731 O\n0.830731 0.419524 0.419524 O\n0.419524 0.830731 0.419524 O\n0.827676 0.827676 0.419368 O\n0.419368 0.827676 0.827676 O\n0.827676 0.419368 0.827676 O\n0.580476 0.580476 0.169269 O\n0.169269 0.580476 0.580476 O\n0.580476 0.169269 0.580476 O\n0.172324 0.172324 0.580632 O\n0.580632 0.172324 0.172324 O\n0.172324 0.580632 0.172324 O\n0.125569 0.125569 0.125569 O\n0.874431 0.874431 0.874431 O\n",
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{
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{
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}