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{
"id": "mp-1184403",
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"formula_full": "Li9 Mn7 O16",
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"spacegroup": 2
},
{
"id": "mp-995147",
"created_at": "2022-09-04T14:40:14.811261Z",
"structure_string": "Pb2 Br2 Cl2\n1.0\n4.703055 0.000000 0.000000\n0.000000 4.703055 0.000000\n0.000000 0.000000 7.902407\nPb Br Cl\n2 2 2\ndirect\n0.500000 0.000000 0.766938 Pb\n0.000000 0.500000 0.233062 Pb\n0.000000 0.500000 0.635174 Br\n0.500000 0.000000 0.364826 Br\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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"formula_full": "Pb2 Br2 Cl2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:56.042000Z",
"spacegroup": 129
},
{
"id": "mp-778479",
"created_at": "2022-09-04T14:40:14.826784Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.822178 0.000000 0.000000\n-0.173727 5.861731 0.000000\n-0.038335 -0.050959 16.052992\nMn O F\n12 5 19\ndirect\n0.990912 0.821882 0.586569 Mn\n0.983590 0.143295 0.749947 Mn\n0.992712 0.834525 0.909033 Mn\n0.990495 0.830184 0.258932 Mn\n0.008158 0.144873 0.418084 Mn\n0.024535 0.168073 0.081663 Mn\n0.488829 0.676071 0.405032 Mn\n0.488184 0.644488 0.081906 Mn\n0.532388 0.661044 0.747563 Mn\n0.491826 0.336321 0.922954 Mn\n0.510303 0.360589 0.583298 Mn\n0.508899 0.350123 0.252033 Mn\n0.208871 0.876402 0.360966 O\n0.287505 0.403932 0.030700 O\n0.713328 0.611424 0.644863 O\n0.706159 0.628988 0.304697 O\n0.785239 0.879733 0.799072 O\n0.239432 0.894922 0.692363 F\n0.237873 0.887482 0.022783 F\n0.223988 0.121003 0.858868 F\n0.232047 0.120198 0.533380 F\n0.226615 0.096200 0.198797 F\n0.303427 0.629376 0.854195 F\n0.262515 0.389290 0.701883 F\n0.273294 0.619091 0.516927 F\n0.258891 0.378815 0.357537 F\n0.256728 0.606629 0.188987 F\n0.737460 0.619626 0.977695 F\n0.736978 0.374882 0.814332 F\n0.726310 0.398775 0.467106 F\n0.734185 0.382606 0.140358 F\n0.755985 0.892772 0.477396 F\n0.771788 0.120772 0.637630 F\n0.778373 0.107029 0.973972 F\n0.767383 0.870044 0.141101 F\n0.764799 0.118546 0.307378 F\n",
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"formula_full": "Mn12 O5 F19",
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"energy": -266.67415903,
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"spacegroup": 1
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{
"id": "mp-34433",
"created_at": "2022-09-04T14:40:14.827750Z",
"structure_string": "Mg4 Tc2 O8\n1.0\n-3.028112 3.084952 4.314787\n3.028112 -3.084952 4.314787\n3.028112 3.084952 -4.314787\nMg Tc O\n4 2 8\ndirect\n0.612814 0.862814 0.750000 Mg\n0.387186 0.137186 0.250000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Tc\n0.000000 0.500000 0.500000 Tc\n0.246816 0.724875 0.978059 O\n0.247601 0.265240 0.982360 O\n0.246816 0.268757 0.521941 O\n0.782880 0.265240 0.517640 O\n0.217120 0.734760 0.482360 O\n0.752399 0.734760 0.017640 O\n0.753184 0.731243 0.478059 O\n0.753184 0.275125 0.021941 O\n",
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"density": 4.33823859791247,
"density_atomic": 0.08683370613066974,
"volume": 161.22771471866486,
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"formula_full": "Mg4 Tc2 O8",
"formula_reduced": "Mg2TcO4",
"formula_anonymous": "AB2C4",
"energy": -101.68625082,
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{
"id": "mp-1220375",
"created_at": "2022-09-04T14:40:14.829067Z",
"structure_string": "Nb1 Al1 V2\n1.0\n1.578410 -2.224067 0.000000\n1.578410 2.224067 0.000000\n0.000000 0.000000 8.743968\nNb Al V\n1 1 2\ndirect\n0.500000 0.500000 0.745570 Nb\n0.000000 0.000000 0.015587 Al\n0.000000 0.000000 0.479375 V\n0.500000 0.500000 0.259468 V\n",
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"formula_full": "Nb1 Al1 V2",
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},
{
"id": "mp-631637",
"created_at": "2022-09-04T14:40:14.830451Z",
"structure_string": "Mg2 Pb1 W1\n1.0\n0.000000 3.446583 3.446583\n3.446583 0.000000 3.446583\n3.446583 3.446583 0.000000\nMg Pb W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Pb\n0.000000 0.000000 0.000000 W\n",
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{
"id": "mp-555090",
"created_at": "2022-09-04T14:40:14.847253Z",
"structure_string": "Li4 B4 S16 Cl16 O48\n1.0\n8.633715 0.000000 0.000000\n0.000000 9.055733 0.000000\n0.000000 0.585562 21.283746\nLi B S Cl O\n4 4 16 16 48\ndirect\n0.249678 0.088744 0.438457 Li\n0.750322 0.911256 0.561543 Li\n0.749678 0.911256 0.061543 Li\n0.250322 0.088744 0.938457 Li\n0.744904 0.349177 0.088413 B\n0.255096 0.650823 0.911587 B\n0.755096 0.349177 0.588413 B\n0.244904 0.650823 0.411587 B\n0.981264 0.811060 0.438715 S\n0.178692 0.397772 0.350486 S\n0.893550 0.225358 0.986738 S\n0.018736 0.188940 0.561285 S\n0.321308 0.397772 0.850486 S\n0.374429 0.852562 0.327968 S\n0.393550 0.774642 0.513262 S\n0.106450 0.774642 0.013262 S\n0.606450 0.225358 0.486738 S\n0.821308 0.602228 0.649514 S\n0.125571 0.852562 0.827968 S\n0.625571 0.147438 0.672032 S\n0.874429 0.147438 0.172032 S\n0.518736 0.811060 0.938715 S\n0.678692 0.602228 0.149514 S\n0.481264 0.188940 0.061285 S\n0.671685 0.753173 0.872131 Cl\n0.828315 0.753173 0.372131 Cl\n0.200530 0.641651 0.081083 Cl\n0.749037 0.061065 0.744901 Cl\n0.250963 0.938935 0.255099 Cl\n0.750963 0.061065 0.244901 Cl\n0.700530 0.358349 0.418917 Cl\n0.176020 0.428496 0.776283 Cl\n0.249037 0.938935 0.755099 Cl\n0.823980 0.571504 0.223717 Cl\n0.171685 0.246827 0.627869 Cl\n0.676020 0.571504 0.723717 Cl\n0.299470 0.641651 0.581083 Cl\n0.328315 0.246827 0.127869 Cl\n0.323980 0.428496 0.276283 Cl\n0.799470 0.358349 0.918917 Cl\n0.406231 0.677252 0.942814 O\n0.245014 0.733834 0.851098 O\n0.192943 0.245565 0.370029 O\n0.093769 0.677252 0.442814 O\n0.556150 0.056820 0.084578 O\n0.030734 0.457274 0.333146 O\n0.299000 0.905325 0.509314 O\n0.799000 0.094675 0.990686 O\n0.201000 0.905325 0.009314 O\n0.601345 0.810296 0.997052 O\n0.944427 0.786990 0.026489 O\n0.745014 0.266166 0.648902 O\n0.692943 0.754435 0.129971 O\n0.489930 0.215057 0.696948 O\n0.989930 0.784943 0.803052 O\n0.758932 0.509762 0.097961 O\n0.307057 0.245565 0.870029 O\n0.258932 0.490238 0.402039 O\n0.056150 0.943180 0.415422 O\n0.701000 0.094675 0.490686 O\n0.510070 0.784943 0.303052 O\n0.530734 0.542726 0.166854 O\n0.807057 0.754435 0.629971 O\n0.555573 0.786990 0.526489 O\n0.101345 0.189704 0.502948 O\n0.469266 0.457274 0.833146 O\n0.741068 0.509762 0.597961 O\n0.943850 0.056820 0.584578 O\n0.254986 0.733834 0.351098 O\n0.391693 0.966054 0.373709 O\n0.969266 0.542726 0.666854 O\n0.620827 0.318563 0.546463 O\n0.891693 0.033946 0.126291 O\n0.906231 0.322748 0.557186 O\n0.398655 0.189704 0.002948 O\n0.608307 0.033946 0.626291 O\n0.879173 0.318563 0.046463 O\n0.241068 0.490238 0.902039 O\n0.379173 0.681437 0.453537 O\n0.754986 0.266166 0.148902 O\n0.108307 0.966054 0.873709 O\n0.444427 0.213010 0.473511 O\n0.010070 0.215057 0.196948 O\n0.443850 0.943180 0.915422 O\n0.898655 0.810296 0.497052 O\n0.593769 0.322748 0.057186 O\n0.120827 0.681437 0.953537 O\n0.055573 0.213010 0.973511 O\n",
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{
"id": "mp-1346704",
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"structure_string": "Li6 Cr6 Co2 O16\n1.0\n5.090220 0.000000 0.000000\n-1.671519 5.616915 0.000000\n-0.829417 -3.285162 9.995221\nLi Cr Co O\n6 6 2 16\ndirect\n0.500000 0.000000 0.500000 Li\n0.502644 0.867161 0.252958 Li\n0.500000 0.500000 0.500000 Li\n0.506641 0.261039 0.002693 Li\n0.497356 0.132839 0.747042 Li\n0.493359 0.738961 0.997307 Li\n0.000709 0.809983 0.623836 Cr\n0.009143 0.063388 0.127572 Cr\n0.999291 0.190017 0.376164 Cr\n0.005163 0.562795 0.128652 Cr\n0.990857 0.936612 0.872428 Cr\n0.994837 0.437205 0.871348 Cr\n0.992328 0.684572 0.375819 Co\n0.007672 0.315428 0.624181 Co\n0.785416 0.996411 0.682430 O\n0.773281 0.848164 0.438226 O\n0.787468 0.463666 0.682901 O\n0.773475 0.097064 0.944320 O\n0.789373 0.739227 0.189864 O\n0.791290 0.352774 0.450312 O\n0.789824 0.218306 0.188395 O\n0.778430 0.595516 0.945707 O\n0.208710 0.647226 0.549688 O\n0.214584 0.003589 0.317570 O\n0.212532 0.536334 0.317099 O\n0.226719 0.151836 0.561774 O\n0.226525 0.902936 0.055680 O\n0.221570 0.404484 0.054293 O\n0.210176 0.781694 0.811605 O\n0.210627 0.260773 0.810136 O\n",
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{
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"structure_string": "Cs1 Sr1 Cl3\n1.0\n4.057377 4.046457 0.000000\n-4.057377 4.046457 0.000000\n0.000000 0.022385 5.729760\nCs Sr Cl\n1 1 3\ndirect\n0.998012 0.998012 0.004173 Cs\n0.499947 0.499947 0.512781 Sr\n0.999889 0.495765 0.517200 Cl\n0.507107 0.507107 0.013017 Cl\n0.495765 0.999889 0.517200 Cl\n",
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],
"chemical_system": "Cl-Cs-Sr",
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"formula_full": "Cs1 Sr1 Cl3",
"formula_reduced": "CsSrCl3",
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"updated_at": "2021-11-28T01:34:56.789000Z",
"spacegroup": 8
},
{
"id": "mp-29868",
"created_at": "2022-09-04T14:40:14.856808Z",
"structure_string": "Li1 Au1 C2\n1.0\n1.933964 -3.349724 0.000000\n1.933964 3.349724 0.000000\n0.000000 0.000000 5.244862\nLi Au C\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.000000 Au\n0.666667 0.333333 0.381003 C\n0.666667 0.333333 0.618997 C\n",
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"chemical_system": "Au-C-Li",
"density": 5.5696403417338525,
"density_atomic": 0.058862475058336035,
"volume": 67.95500862027589,
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"formula_full": "Li1 Au1 C2",
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"updated_at": "2021-11-28T01:34:55.402000Z",
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},
{
"id": "mp-865843",
"created_at": "2022-09-04T14:40:14.915898Z",
"structure_string": "Yb1 Nd1 Zn2\n1.0\n0.000000 3.653413 3.653413\n3.653413 0.000000 3.653413\n3.653413 3.653413 0.000000\nYb Nd Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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],
"chemical_system": "Nd-Yb-Zn",
"density": 7.629529143985114,
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"formula_full": "Yb1 Nd1 Zn2",
"formula_reduced": "YbNdZn2",
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"total_magnetization": 0.003957,
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"updated_at": "2021-11-28T01:34:47.448000Z",
"spacegroup": 225
}
]
}