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{
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{
"id": "mp-759392",
"created_at": "2022-09-04T14:48:10.706925Z",
"structure_string": "Li8 Mn4 F20\n1.0\n5.136198 0.000000 0.000000\n0.000000 7.416450 0.000000\n0.000000 3.349641 9.347101\nLi Mn F\n8 4 20\ndirect\n0.744769 0.472004 0.254585 Li\n0.755231 0.972004 0.254585 Li\n0.301522 0.377178 0.519278 Li\n0.801522 0.122822 0.480722 Li\n0.198478 0.877178 0.519278 Li\n0.698478 0.622822 0.480722 Li\n0.244769 0.027996 0.745415 Li\n0.255231 0.527996 0.745415 Li\n0.244779 0.214231 0.143172 Mn\n0.255221 0.714231 0.143172 Mn\n0.744779 0.285769 0.856828 Mn\n0.755221 0.785769 0.856828 Mn\n0.575965 0.166995 0.035462 F\n0.924035 0.666995 0.035462 F\n0.409047 0.461414 0.143177 F\n0.090953 0.961414 0.143177 F\n0.926831 0.241191 0.244002 F\n0.421095 0.081955 0.308082 F\n0.573169 0.741191 0.244002 F\n0.078905 0.581955 0.308082 F\n0.642931 0.371137 0.446951 F\n0.857069 0.871137 0.446951 F\n0.142931 0.128863 0.553049 F\n0.357069 0.628863 0.553049 F\n0.921095 0.418045 0.691918 F\n0.426831 0.258809 0.755998 F\n0.578905 0.918045 0.691918 F\n0.073169 0.758809 0.755998 F\n0.909047 0.038586 0.856823 F\n0.590953 0.538586 0.856823 F\n0.075965 0.333005 0.964538 F\n0.424035 0.833005 0.964538 F\n",
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},
{
"id": "mp-780421",
"created_at": "2022-09-04T14:48:10.651096Z",
"structure_string": "La6 Al6 O18\n1.0\n6.819106 0.000000 0.000000\n-0.447169 7.888272 0.000000\n-0.381873 -1.795987 7.842928\nLa Al O\n6 6 18\ndirect\n0.777197 0.900280 0.108988 La\n0.584420 0.747072 0.527757 La\n0.121156 0.576851 0.809889 La\n0.878844 0.423149 0.190111 La\n0.415580 0.252928 0.472243 La\n0.222803 0.099720 0.891012 La\n0.089168 0.776163 0.466806 Al\n0.310640 0.895077 0.200653 Al\n0.357412 0.523288 0.205361 Al\n0.642588 0.476712 0.794639 Al\n0.910832 0.223837 0.533194 Al\n0.689360 0.104923 0.799347 Al\n0.554985 0.911475 0.817432 O\n0.274989 0.928509 0.424932 O\n0.115859 0.853719 0.045489 O\n0.066174 0.816059 0.686577 O\n0.861072 0.745125 0.347415 O\n0.466234 0.722162 0.174133 O\n0.446518 0.551369 0.691287 O\n0.196284 0.572972 0.380008 O\n0.802594 0.583381 0.963035 O\n0.803716 0.427028 0.619992 O\n0.197406 0.416619 0.036965 O\n0.553482 0.448631 0.308713 O\n0.533766 0.277838 0.825867 O\n0.138928 0.254875 0.652585 O\n0.933826 0.183941 0.313423 O\n0.725011 0.071491 0.575068 O\n0.884141 0.146281 0.954511 O\n0.445015 0.088525 0.182568 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Al-La-O",
"density": 5.051188230492036,
"density_atomic": 0.07111049599666076,
"volume": 421.87864927012674,
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"formula_full": "La6 Al6 O18",
"formula_reduced": "LaAlO3",
"formula_anonymous": "ABC3",
"energy": -250.3475814,
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"spacegroup": 2
},
{
"id": "mp-30500",
"created_at": "2022-09-04T14:48:10.679075Z",
"structure_string": "Ti2 Cd2\n1.0\n2.910929 0.000000 0.000000\n0.000000 2.910929 0.000000\n0.000000 0.000000 9.107281\nTi Cd\n2 2\ndirect\n0.000000 0.500000 0.392690 Ti\n0.500000 0.000000 0.607310 Ti\n0.000000 0.500000 0.864127 Cd\n0.500000 0.000000 0.135873 Cd\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cd-Ti",
"density": 6.897648281327489,
"density_atomic": 0.05183320091026975,
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"formula_full": "Ti2 Cd2",
"formula_reduced": "TiCd",
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"updated_at": "2021-11-28T01:38:24.211000Z",
"spacegroup": 129
},
{
"id": "mp-1198303",
"created_at": "2022-09-04T14:48:10.685555Z",
"structure_string": "Zn1 Fe16 Ni7 O32\n1.0\n8.384048 0.000000 0.000000\n-0.000627 8.390703 0.000000\n-0.000811 -0.022905 8.390744\nZn Fe Ni O\n1 16 7 32\ndirect\n0.995429 0.998416 0.003228 Zn\n0.495776 0.000117 0.496668 Fe\n0.492120 0.502413 0.998717 Fe\n0.997894 0.496407 0.498176 Fe\n0.252318 0.251434 0.752325 Fe\n0.255234 0.751337 0.246532 Fe\n0.756702 0.248996 0.250041 Fe\n0.755388 0.749853 0.755501 Fe\n0.626276 0.124007 0.874067 Fe\n0.125552 0.374695 0.125447 Fe\n0.874992 0.126026 0.624418 Fe\n0.624515 0.625899 0.373175 Fe\n0.125603 0.126065 0.373291 Fe\n0.125535 0.624417 0.875938 Fe\n0.126277 0.874061 0.627235 Fe\n0.623597 0.376987 0.626378 Fe\n0.626047 0.873818 0.124719 Fe\n0.375442 0.623714 0.625652 Ni\n0.874698 0.874948 0.372274 Ni\n0.374533 0.125417 0.125543 Ni\n0.874561 0.626212 0.124281 Ni\n0.875440 0.375827 0.875637 Ni\n0.375690 0.873806 0.876233 Ni\n0.374305 0.374929 0.374945 Ni\n0.622960 0.383339 0.386382 O\n0.113971 0.119087 0.614392 O\n0.389681 0.880465 0.120595 O\n0.892374 0.620209 0.879183 O\n0.626336 0.637120 0.127497 O\n0.130730 0.858924 0.864669 O\n0.874599 0.357781 0.628717 O\n0.360047 0.130582 0.372529 O\n0.621749 0.878163 0.888793 O\n0.122995 0.386154 0.888682 O\n0.121682 0.888018 0.380029 O\n0.122972 0.612708 0.114103 O\n0.624278 0.113851 0.118613 O\n0.623332 0.612729 0.624187 O\n0.376176 0.379284 0.618600 O\n0.879763 0.891837 0.620826 O\n0.888248 0.378355 0.120279 O\n0.889073 0.121934 0.389173 O\n0.388800 0.621505 0.379461 O\n0.390377 0.120889 0.878855 O\n0.635205 0.136162 0.629190 O\n0.126875 0.631070 0.635219 O\n0.129216 0.141207 0.140901 O\n0.128330 0.363720 0.362545 O\n0.626662 0.865945 0.363244 O\n0.628007 0.373091 0.862041 O\n0.854179 0.866591 0.133759 O\n0.362556 0.370585 0.129776 O\n0.368920 0.870610 0.629818 O\n0.357771 0.628627 0.868678 O\n0.857184 0.131576 0.855440 O\n0.861028 0.628081 0.373404 O\n",
"nsites": 56,
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"elements": [
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"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O-Zn",
"density": 5.293727537928814,
"density_atomic": 0.09487143091792707,
"volume": 590.2725347153812,
"volume_molar": 6.347686233603593,
"formula_full": "Zn1 Fe16 Ni7 O32",
"formula_reduced": "ZnFe16Ni7O32",
"formula_anonymous": "AB7C16D32",
"energy": -420.50756295,
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"updated_at": "2021-11-28T01:38:28.870000Z",
"spacegroup": 1
},
{
"id": "mp-1309291",
"created_at": "2022-09-04T14:48:10.705252Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n-0.035102 3.370788 -4.782514\n-8.861516 -1.661343 -4.834092\n-2.957730 5.060380 -0.018946\nLi Cr Co O\n4 2 6 16\ndirect\n0.566071 0.316977 0.551977 Li\n0.058401 0.816803 0.051365 Li\n0.941594 0.183195 0.948644 Li\n0.433940 0.683024 0.448012 Li\n0.254259 0.251254 0.252642 Cr\n0.745700 0.748766 0.747392 Cr\n0.500016 0.500001 0.999990 Co\n0.999978 0.500009 0.999984 Co\n0.000018 0.499996 0.499996 Co\n0.000014 0.000001 0.499991 Co\n0.499956 0.000015 0.499981 Co\n0.500014 0.999994 0.000013 Co\n0.883287 0.391169 0.882294 O\n0.364274 0.895437 0.384360 O\n0.635730 0.104559 0.615660 O\n0.116744 0.608827 0.117698 O\n0.368450 0.387735 0.340823 O\n0.854932 0.882413 0.849412 O\n0.906498 0.385277 0.343760 O\n0.401350 0.887415 0.843518 O\n0.355519 0.387925 0.904888 O\n0.841469 0.884044 0.400788 O\n0.158537 0.115948 0.599218 O\n0.644509 0.612064 0.095107 O\n0.598622 0.112579 0.156519 O\n0.093493 0.614731 0.656230 O\n0.145069 0.117578 0.150586 O\n0.631556 0.612264 0.659155 O\n",
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"elements": [
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],
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"formula_full": "Li4 Cr2 Co6 O16",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:48:10.734885Z",
"structure_string": "Ca4 Sm1 B3 O10\n1.0\n8.082018 4.083263 0.000000\n-8.082018 4.083263 0.000000\n0.000000 0.708219 3.533894\nCa Sm B O\n4 1 3 10\ndirect\n0.084480 0.448174 0.338189 Ca\n0.448174 0.084480 0.338189 Ca\n0.755557 0.529608 0.669721 Ca\n0.529608 0.755557 0.669721 Ca\n0.000762 0.000762 0.997419 Sm\n0.146358 0.756566 0.915948 B\n0.756566 0.146358 0.915948 B\n0.377632 0.377632 0.295892 B\n0.203959 0.203959 0.391062 O\n0.388720 0.537875 0.248429 O\n0.825978 0.825978 0.577581 O\n0.233882 0.946150 0.913747 O\n0.946150 0.233882 0.913747 O\n0.698238 0.237708 0.725717 O\n0.237708 0.698238 0.725717 O\n0.623839 0.966615 0.113232 O\n0.966615 0.623839 0.113232 O\n0.537875 0.388720 0.248429 O\n",
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"formula_full": "Ca4 Sm1 B3 O10",
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{
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"created_at": "2022-09-04T14:48:10.736457Z",
"structure_string": "Nd2 Te1 Mo6 O46\n1.0\n9.034614 0.000000 0.000000\n3.343850 9.294361 0.000000\n1.515470 3.121514 11.574827\nNd Te Mo O\n2 1 6 46\ndirect\n0.740254 0.278154 0.671670 Nd\n0.259746 0.721846 0.328330 Nd\n0.500000 0.000000 0.500000 Te\n0.586406 0.100938 0.208662 Mo\n0.413594 0.899062 0.791338 Mo\n0.262223 0.314113 0.326667 Mo\n0.737777 0.685887 0.673333 Mo\n0.806761 0.772658 0.377621 Mo\n0.193239 0.227342 0.622379 Mo\n0.838744 0.141493 0.464634 O\n0.161256 0.858507 0.535366 O\n0.141193 0.335879 0.220364 O\n0.858807 0.664121 0.779636 O\n0.465059 0.287347 0.247616 O\n0.534941 0.712653 0.752384 O\n0.245579 0.503115 0.331237 O\n0.754421 0.496885 0.668763 O\n0.863255 0.736168 0.538299 O\n0.136745 0.263832 0.461701 O\n0.518507 0.347501 0.555140 O\n0.481493 0.652499 0.444860 O\n0.502371 0.296400 0.810364 O\n0.497629 0.703600 0.189636 O\n0.791564 0.230626 0.930019 O\n0.208436 0.769374 0.069981 O\n0.669839 0.877940 0.252845 O\n0.330161 0.122060 0.747155 O\n0.418725 0.211388 0.507034 O\n0.581275 0.788612 0.492966 O\n0.816266 0.116213 0.897673 O\n0.183734 0.883787 0.102327 O\n0.834132 0.593740 0.372221 O\n0.165868 0.406260 0.627779 O\n0.480553 0.110929 0.095235 O\n0.519447 0.889071 0.904765 O\n0.848971 0.060159 0.571537 O\n0.151029 0.939841 0.428463 O\n0.355664 0.434571 0.923833 O\n0.644336 0.565429 0.076167 O\n0.624106 0.930725 0.639672 O\n0.375894 0.069275 0.360328 O\n0.778635 0.286102 0.453472 O\n0.221365 0.713898 0.546528 O\n0.988086 0.809725 0.318761 O\n0.011914 0.190275 0.681239 O\n0.323769 0.978972 0.604452 O\n0.676231 0.021028 0.395548 O\n0.429490 0.432968 0.828128 O\n0.570510 0.567032 0.171872 O\n0.753516 0.145242 0.148298 O\n0.246484 0.854758 0.851702 O\n0.867363 0.643314 0.070132 O\n0.132637 0.356686 0.929868 O\n0.842496 0.771221 0.012749 O\n0.157504 0.228779 0.987251 O\n",
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{
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"structure_string": "Ce4 Mg2 Cu4\n1.0\n7.728352 0.000000 0.000000\n0.000000 7.728352 0.000000\n0.000000 0.000000 3.751761\nCe Mg Cu\n4 2 4\ndirect\n0.326237 0.826237 0.500000 Ce\n0.826237 0.673763 0.500000 Ce\n0.173763 0.326237 0.500000 Ce\n0.673763 0.173763 0.500000 Ce\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.121347 0.621347 0.000000 Cu\n0.621347 0.878653 0.000000 Cu\n0.878653 0.378653 0.000000 Cu\n0.378653 0.121347 0.000000 Cu\n",
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"formula_full": "Ce4 Mg2 Cu4",
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{
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{
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{
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}