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{
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{
"id": "mp-1221837",
"created_at": "2022-09-04T14:41:14.474085Z",
"structure_string": "Mn7 Co1 Sb4\n1.0\n3.950221 0.000000 0.000000\n0.000000 3.950221 0.000000\n0.000000 0.000000 12.839124\nMn Co Sb\n7 1 4\ndirect\n0.500000 0.000000 0.357000 Mn\n0.500000 0.000000 0.863861 Mn\n0.000000 0.500000 0.136139 Mn\n0.000000 0.500000 0.643000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.144059 Sb\n0.500000 0.000000 0.644450 Sb\n0.000000 0.500000 0.355550 Sb\n0.000000 0.500000 0.855941 Sb\n",
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"formula_full": "Mn7 Co1 Sb4",
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{
"id": "mp-1186986",
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"structure_string": "Sc2 Fe6\n1.0\n2.743493 -4.751870 0.000000\n2.743493 4.751870 0.000000\n0.000000 0.000000 4.351954\nSc Fe\n2 6\ndirect\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n0.148273 0.296546 0.250000 Fe\n0.703454 0.851727 0.250000 Fe\n0.148273 0.851727 0.250000 Fe\n0.851727 0.703454 0.750000 Fe\n0.296546 0.148273 0.750000 Fe\n0.851727 0.148273 0.750000 Fe\n",
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},
{
"id": "mp-19347",
"created_at": "2022-09-04T14:41:14.475224Z",
"structure_string": "Ca4 V12 O28\n1.0\n5.379561 0.000000 0.000000\n0.000000 10.447764 0.000000\n0.000000 0.000000 10.906595\nCa V O\n4 12 28\ndirect\n0.680675 0.750000 0.078889 Ca\n0.180675 0.250000 0.421111 Ca\n0.319325 0.250000 0.921111 Ca\n0.819325 0.750000 0.578889 Ca\n0.301608 0.024283 0.688225 V\n0.801608 0.975717 0.811775 V\n0.698392 0.524283 0.311775 V\n0.198392 0.475717 0.188225 V\n0.309690 0.750000 0.783797 V\n0.809690 0.250000 0.716203 V\n0.690310 0.250000 0.216203 V\n0.190310 0.750000 0.283797 V\n0.801608 0.524283 0.811775 V\n0.301608 0.475717 0.688225 V\n0.198392 0.024283 0.188225 V\n0.698392 0.975717 0.311775 V\n0.932653 0.119194 0.278328 O\n0.432653 0.880806 0.221672 O\n0.067347 0.619194 0.721672 O\n0.567347 0.380806 0.778328 O\n0.067347 0.880806 0.721672 O\n0.567347 0.119194 0.778328 O\n0.932653 0.380806 0.278328 O\n0.432653 0.619194 0.221672 O\n0.457373 0.118702 0.283041 O\n0.957373 0.881298 0.216959 O\n0.542627 0.618702 0.716959 O\n0.042627 0.381298 0.783041 O\n0.542627 0.881298 0.716959 O\n0.042627 0.118702 0.783041 O\n0.457373 0.381298 0.283041 O\n0.957373 0.618702 0.216959 O\n0.175802 0.750000 0.435968 O\n0.675802 0.250000 0.064032 O\n0.824198 0.250000 0.564032 O\n0.324198 0.750000 0.935968 O\n0.217007 0.422782 0.045091 O\n0.717007 0.577218 0.454909 O\n0.782993 0.922782 0.954909 O\n0.282993 0.077218 0.545091 O\n0.782993 0.577218 0.954909 O\n0.282993 0.422782 0.545091 O\n0.217007 0.077218 0.045091 O\n0.717007 0.922782 0.454909 O\n",
"nsites": 44,
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"elements": [
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"V",
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],
"chemical_system": "Ca-O-V",
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"density_atomic": 0.07177832169451433,
"volume": 612.9984508033253,
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"formula_full": "Ca4 V12 O28",
"formula_reduced": "CaV3O7",
"formula_anonymous": "AB3C7",
"energy": -374.89176916,
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},
{
"id": "mp-757985",
"created_at": "2022-09-04T14:41:14.483672Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n5.095899 0.000000 0.000000\n0.000000 6.368467 0.000000\n0.000000 0.115271 10.771437\nLi Co Si O\n8 4 4 16\ndirect\n0.193313 0.004312 0.831018 Li\n0.306687 0.004312 0.331018 Li\n0.302641 0.225618 0.573300 Li\n0.197359 0.225618 0.073300 Li\n0.802641 0.774382 0.926700 Li\n0.697359 0.774382 0.426700 Li\n0.693313 0.995688 0.668982 Li\n0.806687 0.995688 0.168982 Li\n0.195337 0.500375 0.839261 Co\n0.695337 0.499625 0.660739 Co\n0.304663 0.500375 0.339261 Co\n0.804663 0.499625 0.160739 Co\n0.692379 0.244851 0.911552 Si\n0.807621 0.244851 0.411552 Si\n0.192379 0.755149 0.588448 Si\n0.307621 0.755149 0.088448 Si\n0.803105 0.040831 0.839686 O\n0.696895 0.040831 0.339686 O\n0.367065 0.250615 0.910349 O\n0.699790 0.250490 0.555894 O\n0.132935 0.250615 0.410349 O\n0.795261 0.468057 0.839594 O\n0.800210 0.250490 0.055894 O\n0.704739 0.468057 0.339594 O\n0.295261 0.531943 0.660406 O\n0.199790 0.749510 0.944106 O\n0.204739 0.531943 0.160406 O\n0.867065 0.749385 0.589651 O\n0.300210 0.749510 0.444106 O\n0.632935 0.749385 0.089651 O\n0.303105 0.959169 0.660314 O\n0.196895 0.959169 0.160314 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.1332560996647945,
"density_atomic": 0.09154204669408218,
"volume": 349.56614097714584,
"volume_molar": 6.5785515809199255,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -224.38429656,
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"updated_at": "2021-11-28T01:35:30.529000Z",
"spacegroup": 14
},
{
"id": "mp-1213661",
"created_at": "2022-09-04T14:41:14.483472Z",
"structure_string": "Fe8 S12 O84\n1.0\n5.395104 -9.344595 0.000000\n5.395104 9.344595 0.000000\n0.000000 0.000000 17.180343\nFe S O\n8 12 84\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.666667 0.333333 0.500745 Fe\n0.333333 0.666667 0.499255 Fe\n0.666667 0.333333 0.999255 Fe\n0.333333 0.666667 0.000745 Fe\n0.242293 0.410329 0.620503 S\n0.757707 0.589671 0.379497 S\n0.589671 0.831963 0.620503 S\n0.242293 0.831963 0.879497 S\n0.410329 0.168037 0.379497 S\n0.757707 0.168037 0.120503 S\n0.168037 0.757707 0.620503 S\n0.589671 0.757707 0.879497 S\n0.831963 0.242293 0.379497 S\n0.410329 0.242293 0.120503 S\n0.168037 0.410329 0.879497 S\n0.831963 0.589671 0.120503 S\n0.331654 0.509819 0.684849 O\n0.668346 0.490181 0.315151 O\n0.490181 0.821835 0.684849 O\n0.331654 0.821835 0.815151 O\n0.509819 0.178165 0.315151 O\n0.668346 0.178165 0.184849 O\n0.178165 0.668346 0.684849 O\n0.490181 0.668346 0.815151 O\n0.821835 0.331654 0.315151 O\n0.509819 0.331654 0.184849 O\n0.178165 0.509819 0.815151 O\n0.821835 0.490181 0.184849 O\n0.581029 0.202027 0.575124 O\n0.418971 0.797973 0.424876 O\n0.797973 0.379002 0.575124 O\n0.581029 0.379002 0.924876 O\n0.202027 0.620998 0.424876 O\n0.418971 0.620998 0.075124 O\n0.620998 0.418971 0.575124 O\n0.797973 0.418971 0.924876 O\n0.379002 0.581029 0.424876 O\n0.202027 0.581029 0.075124 O\n0.620998 0.202027 0.924876 O\n0.379002 0.797973 0.075124 O\n0.212601 0.497011 0.560705 O\n0.787399 0.502989 0.439295 O\n0.502989 0.715590 0.560705 O\n0.212601 0.715590 0.939295 O\n0.497011 0.284410 0.439295 O\n0.787399 0.284410 0.060705 O\n0.284410 0.787399 0.560705 O\n0.502989 0.787399 0.939295 O\n0.715590 0.212601 0.439295 O\n0.497011 0.212601 0.060705 O\n0.284410 0.497011 0.939295 O\n0.715590 0.502989 0.060705 O\n0.702093 0.194701 0.763808 O\n0.297907 0.805299 0.236192 O\n0.805299 0.507392 0.763808 O\n0.702093 0.507392 0.736192 O\n0.194701 0.492608 0.236192 O\n0.297907 0.492608 0.263808 O\n0.492608 0.297907 0.763808 O\n0.805299 0.297907 0.736192 O\n0.507392 0.702093 0.236192 O\n0.194701 0.702093 0.263808 O\n0.492608 0.194701 0.736192 O\n0.507392 0.805299 0.263808 O\n0.932925 0.108420 0.547173 O\n0.067075 0.891580 0.452827 O\n0.891580 0.824505 0.547173 O\n0.932925 0.824505 0.952827 O\n0.108420 0.175495 0.452827 O\n0.067075 0.175495 0.047173 O\n0.175495 0.067075 0.547173 O\n0.891580 0.067075 0.952827 O\n0.824505 0.932925 0.452827 O\n0.108420 0.932925 0.047173 O\n0.175495 0.108420 0.952827 O\n0.824505 0.891580 0.047173 O\n0.103209 0.301624 0.651059 O\n0.896791 0.698376 0.348941 O\n0.698376 0.801585 0.651059 O\n0.103209 0.801585 0.848941 O\n0.301624 0.198415 0.348941 O\n0.896791 0.198415 0.151059 O\n0.198415 0.896791 0.651059 O\n0.698376 0.896791 0.848941 O\n0.801585 0.103209 0.348941 O\n0.301624 0.103209 0.151059 O\n0.198415 0.301624 0.848941 O\n0.801585 0.698376 0.151059 O\n0.322186 0.346764 0.586445 O\n0.677814 0.653236 0.413555 O\n0.653236 0.975422 0.586445 O\n0.322186 0.975422 0.913555 O\n0.346764 0.024578 0.413555 O\n0.677814 0.024578 0.086445 O\n0.024578 0.677814 0.586445 O\n0.653236 0.677814 0.913555 O\n0.975422 0.322186 0.413555 O\n0.346764 0.322186 0.086445 O\n0.024578 0.346764 0.913555 O\n0.975422 0.653236 0.086445 O\n",
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"volume": 1732.2961103409948,
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"formula_full": "Fe8 S12 O84",
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"spacegroup": 163
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{
"id": "mp-1211457",
"created_at": "2022-09-04T14:41:14.496754Z",
"structure_string": "La12 Si4 Cl12\n1.0\n-5.990845 5.990845 5.990845\n5.990845 -5.990845 5.990845\n5.990845 5.990845 -5.990845\nLa Si Cl\n12 4 12\ndirect\n0.489608 0.494804 0.244804 La\n0.750000 0.244804 0.255196 La\n0.750000 0.005196 0.494804 La\n0.244804 0.489608 0.494804 La\n0.255196 0.750000 0.244804 La\n0.010392 0.255196 0.005196 La\n0.005196 0.010392 0.255196 La\n0.494804 0.750000 0.005196 La\n0.494804 0.244804 0.489608 La\n0.005196 0.494804 0.750000 La\n0.255196 0.005196 0.010392 La\n0.244804 0.255196 0.750000 La\n0.250000 0.250000 0.250000 Si\n0.500000 0.000000 0.250000 Si\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.250000 0.751953 0.748047 Cl\n0.503906 0.501953 0.751953 Cl\n0.996094 0.748047 0.998047 Cl\n0.748047 0.250000 0.751953 Cl\n0.998047 0.996094 0.748047 Cl\n0.250000 0.998047 0.501953 Cl\n0.751953 0.503906 0.501953 Cl\n0.501953 0.250000 0.998047 Cl\n0.751953 0.748047 0.250000 Cl\n0.748047 0.998047 0.996094 Cl\n0.998047 0.501953 0.250000 Cl\n0.501953 0.751953 0.503906 Cl\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "La12 Si4 Cl12",
"formula_reduced": "La3SiCl3",
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"spacegroup": 214
},
{
"id": "mp-1097118",
"created_at": "2022-09-04T14:41:14.554542Z",
"structure_string": "Sc2 Al1 Ga1\n1.0\n-5.451718 5.620980 7.977579\n5.451718 -5.620980 7.977579\n5.451718 5.620980 -7.977579\nSc Al Ga\n2 1 1\ndirect\n0.000000 0.252048 0.252048 Sc\n0.000000 0.747952 0.747952 Sc\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Ga\n",
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{
"id": "mp-767674",
"created_at": "2022-09-04T14:41:14.580303Z",
"structure_string": "K3 Li3 Sb9 O24\n1.0\n-5.280658 5.323704 4.920157\n5.277565 -5.323513 4.917046\n5.143540 5.186414 -4.919811\nK Li Sb O\n3 3 9 24\ndirect\n0.190613 0.119681 0.961114 K\n0.487740 0.504717 0.995131 K\n0.831943 0.870499 0.990416 K\n0.102339 0.644999 0.795421 Li\n0.489160 0.030805 0.795552 Li\n0.054455 0.801682 0.518963 Li\n0.996656 0.163003 0.482653 Sb\n0.488182 0.965957 0.117202 Sb\n0.836624 0.353846 0.188071 Sb\n0.830547 0.322279 0.815077 Sb\n0.351952 0.175750 0.508238 Sb\n0.670625 0.494554 0.508411 Sb\n0.329535 0.647215 0.639262 Sb\n0.657233 0.823721 0.481881 Sb\n0.171554 0.689575 0.187881 Sb\n0.821540 0.168186 0.277879 O\n0.557257 0.192755 0.050056 O\n0.869343 0.526607 0.058779 O\n0.834958 0.125141 0.622208 O\n0.490047 0.211860 0.363742 O\n0.838495 0.527211 0.394261 O\n0.825242 0.189771 0.961754 O\n0.555565 0.195539 0.704186 O\n0.846290 0.486143 0.703774 O\n0.815337 0.882352 0.359585 O\n0.519031 0.543538 0.334081 O\n0.129215 0.154318 0.335209 O\n0.829808 0.783106 0.653296 O\n0.209607 0.163367 0.654294 O\n0.504724 0.465016 0.631381 O\n0.123249 0.535158 0.320166 O\n0.447536 0.795368 0.278530 O\n0.196085 0.831438 0.050261 O\n0.123201 0.432292 0.637062 O\n0.544267 0.851173 0.638238 O\n0.204774 0.893679 0.394275 O\n0.488924 0.765586 0.916665 O\n0.109677 0.474455 0.961810 O\n0.240469 0.811457 0.713233 O\n",
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"formula_full": "K3 Li3 Sb9 O24",
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