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{
"id": "mp-1040452",
"created_at": "2022-09-04T14:44:04.113083Z",
"structure_string": "Ce1 Se2\n1.0\n0.000000 3.540155 12.144530\n2.040720 0.000000 12.144530\n2.040720 3.540155 0.000000\nCe Se\n1 2\ndirect\n0.925033 0.074967 0.925033 Ce\n0.327487 0.811520 0.188480 Se\n0.188480 0.672513 0.327487 Se\n",
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{
"id": "mp-1217719",
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"structure_string": "Tb2 Fe4 Si9\n1.0\n1.974394 -3.419751 0.000000\n1.974394 3.419751 0.000000\n0.000000 0.000000 16.083842\nTb Fe Si\n2 4 9\ndirect\n0.333333 0.666667 0.241583 Tb\n0.666667 0.333333 0.758417 Tb\n0.333333 0.666667 0.588394 Fe\n0.666667 0.333333 0.411606 Fe\n0.666667 0.333333 0.101603 Fe\n0.333333 0.666667 0.898397 Fe\n0.333333 0.666667 0.434756 Si\n0.666667 0.333333 0.565244 Si\n0.666667 0.333333 0.956871 Si\n0.333333 0.666667 0.043129 Si\n0.000000 0.000000 0.648877 Si\n0.000000 0.000000 0.351123 Si\n0.000000 0.000000 0.126538 Si\n0.000000 0.000000 0.873462 Si\n0.000000 0.000000 0.500000 Si\n",
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"formula_full": "Tb2 Fe4 Si9",
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{
"id": "mp-558805",
"created_at": "2022-09-04T14:44:04.033173Z",
"structure_string": "Na12 Nd4 B8 O24\n1.0\n8.881597 0.000000 0.000000\n0.000000 6.671646 0.000000\n0.000000 6.499480 10.311998\nNa Nd B O\n12 4 8 24\ndirect\n0.812194 0.418651 0.602687 Na\n0.312194 0.581349 0.897313 Na\n0.563152 0.388537 0.393170 Na\n0.736426 0.819174 0.657574 Na\n0.436848 0.611463 0.606830 Na\n0.687806 0.418651 0.102687 Na\n0.263574 0.180826 0.342426 Na\n0.187806 0.581349 0.397313 Na\n0.236426 0.180826 0.842426 Na\n0.063152 0.611463 0.106830 Na\n0.936848 0.388537 0.893170 Na\n0.763574 0.819174 0.157574 Na\n0.114403 0.013204 0.645892 Nd\n0.385597 0.013204 0.145892 Nd\n0.885597 0.986796 0.354108 Nd\n0.614403 0.986796 0.854108 Nd\n0.568401 0.870319 0.374419 B\n0.098823 0.582497 0.638659 B\n0.068401 0.129681 0.125581 B\n0.931599 0.870319 0.874419 B\n0.401177 0.582497 0.138659 B\n0.598823 0.417503 0.861341 B\n0.431599 0.129681 0.625581 B\n0.901177 0.417503 0.361341 B\n0.211740 0.622093 0.704671 O\n0.101121 0.385513 0.630344 O\n0.653075 0.821866 0.481337 O\n0.919502 0.199204 0.117025 O\n0.601121 0.614487 0.869656 O\n0.398879 0.385513 0.130344 O\n0.580498 0.199204 0.617025 O\n0.136526 0.009188 0.248446 O\n0.363474 0.009188 0.748446 O\n0.518314 0.750183 0.084673 O\n0.636526 0.990812 0.251554 O\n0.419502 0.800796 0.382975 O\n0.898879 0.614487 0.369656 O\n0.846925 0.821866 0.981337 O\n0.863474 0.990812 0.751554 O\n0.788260 0.377907 0.295329 O\n0.153075 0.178134 0.018663 O\n0.080498 0.800796 0.882975 O\n0.018314 0.249817 0.415327 O\n0.481686 0.249817 0.915327 O\n0.711740 0.377907 0.795329 O\n0.981686 0.750183 0.584673 O\n0.288260 0.622093 0.204671 O\n0.346925 0.178134 0.518663 O\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "Na12 Nd4 B8 O24",
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"energy": -341.73932303,
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},
{
"id": "mp-1191137",
"created_at": "2022-09-04T14:44:04.238645Z",
"structure_string": "H3 Se3 N3 O12\n1.0\n-1.054345 4.475761 0.021072\n0.401733 0.135172 8.565086\n9.203839 -0.452234 -3.844731\nH Se N O\n3 3 3 12\ndirect\n0.557026 0.907274 0.999476 H\n0.146119 0.852061 0.323215 H\n0.808031 0.535489 0.688189 H\n0.015548 0.028977 0.006503 Se\n0.704920 0.740943 0.352544 Se\n0.375829 0.407100 0.703421 Se\n0.699878 0.216092 0.295121 N\n0.988022 0.537206 0.969659 N\n0.275541 0.933458 0.696932 N\n0.315809 0.946260 0.081042 O\n0.715403 0.874683 0.938349 O\n0.934628 0.198482 0.131347 O\n0.049911 0.072107 0.860348 O\n0.471769 0.887922 0.411052 O\n0.157433 0.804149 0.626095 O\n0.917386 0.827238 0.264981 O\n0.147037 0.468068 0.032520 O\n0.590149 0.507741 0.623593 O\n0.841887 0.179991 0.390114 O\n0.166833 0.561542 0.776130 O\n0.645642 0.383517 0.849869 O\n",
"nsites": 21,
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"elements": [
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"N",
"O"
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"chemical_system": "H-N-O-Se",
"density": 2.209444566372728,
"density_atomic": 0.05895915845276549,
"volume": 356.1787608760381,
"volume_molar": 10.214088731989916,
"formula_full": "H3 Se3 N3 O12",
"formula_reduced": "HSeNO4",
"formula_anonymous": "ABCD4",
"energy": -120.97287428,
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"updated_at": "2021-11-28T01:36:25.564000Z",
"spacegroup": 1
},
{
"id": "mp-1016063",
"created_at": "2022-09-04T14:44:04.279216Z",
"structure_string": "Cr4 N8\n1.0\n-5.270943 0.000000 0.000000\n-0.276195 -5.610587 0.000000\n2.101682 2.403406 6.814370\nCr N\n4 8\ndirect\n0.433620 0.087916 0.874634 Cr\n0.893515 0.050744 0.216830 Cr\n0.500593 0.150365 0.522743 Cr\n0.884494 0.430380 0.938315 Cr\n0.184328 0.189641 0.363965 N\n0.362949 0.871838 0.945545 N\n0.434014 0.935826 0.615346 N\n0.709773 0.052588 0.374929 N\n0.167114 0.293760 0.905885 N\n0.942252 0.733389 0.097148 N\n0.755408 0.231176 0.050479 N\n0.654993 0.417879 0.717432 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.6371104125411224,
"density_atomic": 0.059546866720098714,
"volume": 201.52193828108958,
"volume_molar": 10.113278987972949,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -105.49135559,
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},
{
"id": "mp-1246199",
"created_at": "2022-09-04T14:44:04.291450Z",
"structure_string": "Li24 Bi8 N16\n1.0\n9.331823 0.000000 0.000000\n6.221215 8.798127 0.000000\n-6.221215 4.399063 7.619401\nLi Bi N\n24 8 16\ndirect\n0.218730 0.045574 0.010295 Li\n0.781270 0.764304 0.489705 Li\n0.781270 0.454426 0.791565 Li\n0.218730 0.735696 0.708435 Li\n0.198140 0.791565 0.254009 Li\n0.801860 0.708435 0.055869 Li\n0.198140 0.010295 0.444131 Li\n0.801860 0.489705 0.245991 Li\n0.690122 0.055869 0.735696 Li\n0.690122 0.254009 0.454426 Li\n0.309878 0.245991 0.764304 Li\n0.309878 0.444131 0.045574 Li\n0.781270 0.954426 0.989705 Li\n0.218730 0.235696 0.510295 Li\n0.218730 0.545574 0.208435 Li\n0.781270 0.264304 0.291565 Li\n0.801860 0.208435 0.745991 Li\n0.198140 0.291565 0.944131 Li\n0.801860 0.989705 0.555869 Li\n0.198140 0.510295 0.754009 Li\n0.309878 0.944131 0.264304 Li\n0.309878 0.745991 0.545574 Li\n0.690122 0.754009 0.235696 Li\n0.690122 0.555869 0.954426 Li\n0.261622 0.000000 0.761622 Bi\n0.738378 0.761622 0.738378 Bi\n0.738378 0.500000 0.500000 Bi\n0.261622 0.738378 0.000000 Bi\n0.738378 0.000000 0.238378 Bi\n0.261622 0.238378 0.261622 Bi\n0.261622 0.500000 0.500000 Bi\n0.738378 0.261622 0.000000 Bi\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.018814 0.750000 N\n0.500000 0.481186 0.250000 N\n0.000000 0.250000 0.768814 N\n0.000000 0.750000 0.731186 N\n0.462372 0.768814 0.481186 N\n0.537628 0.731186 0.018814 N\n0.500000 0.981186 0.250000 N\n0.500000 0.518814 0.750000 N\n0.000000 0.750000 0.231186 N\n0.000000 0.250000 0.268814 N\n0.537628 0.231186 0.518814 N\n0.462372 0.268814 0.981186 N\n",
"nsites": 48,
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},
{
"id": "mp-10428",
"created_at": "2022-09-04T14:44:04.300770Z",
"structure_string": "Cu16 Si2 Se12\n1.0\n7.201775 0.000000 0.000000\n0.000000 7.306745 0.000000\n0.000000 0.000000 10.217744\nCu Si Se\n16 2 12\ndirect\n0.158551 0.306286 0.655878 Cu\n0.732126 0.500000 0.965089 Cu\n0.267874 0.000000 0.465089 Cu\n0.593656 0.500000 0.534559 Cu\n0.406344 0.000000 0.034559 Cu\n0.841449 0.193714 0.155878 Cu\n0.517885 0.687724 0.748510 Cu\n0.158551 0.693714 0.655878 Cu\n0.841449 0.806286 0.155878 Cu\n0.894446 0.214620 0.843835 Cu\n0.105554 0.285380 0.343835 Cu\n0.105554 0.714620 0.343835 Cu\n0.482115 0.812276 0.248510 Cu\n0.517885 0.312276 0.748510 Cu\n0.482115 0.187724 0.248510 Cu\n0.894446 0.785380 0.843835 Cu\n0.748228 0.000000 0.507965 Si\n0.251772 0.500000 0.007965 Si\n0.248520 0.761147 0.887497 Se\n0.266005 0.500000 0.485902 Se\n0.733995 0.000000 0.985902 Se\n0.799420 0.500000 0.731836 Se\n0.200580 0.000000 0.231836 Se\n0.503756 0.500000 0.138972 Se\n0.496244 0.000000 0.638972 Se\n0.995312 0.500000 0.139236 Se\n0.004688 0.000000 0.639236 Se\n0.248520 0.238853 0.887497 Se\n0.751480 0.261147 0.387497 Se\n0.751480 0.738853 0.387497 Se\n",
"nsites": 30,
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"volume": 537.6733579081588,
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"formula_full": "Cu16 Si2 Se12",
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"energy": -127.7889764,
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"spacegroup": 31
},
{
"id": "mp-1195898",
"created_at": "2022-09-04T14:44:04.891213Z",
"structure_string": "Na32 Fe8 O24\n1.0\n-7.741971 0.000000 2.912305\n-0.054577 0.000000 -10.734963\n0.000000 -11.804437 0.000000\nNa Fe O\n32 8 24\ndirect\n0.876338 0.374221 0.290108 Na\n0.123662 0.125779 0.790108 Na\n0.123662 0.625779 0.709892 Na\n0.876338 0.874221 0.209892 Na\n0.926125 0.356279 0.808298 Na\n0.073875 0.143721 0.308298 Na\n0.073875 0.643721 0.191702 Na\n0.926125 0.856279 0.691702 Na\n0.693066 0.027940 0.706997 Na\n0.306934 0.472060 0.206997 Na\n0.306934 0.972060 0.293003 Na\n0.693066 0.527940 0.793003 Na\n0.607525 0.130880 0.961394 Na\n0.392475 0.369120 0.461394 Na\n0.392475 0.869120 0.038606 Na\n0.607525 0.630880 0.538606 Na\n0.802134 0.459654 0.029741 Na\n0.197866 0.040346 0.529741 Na\n0.197866 0.540346 0.970259 Na\n0.802134 0.959654 0.470259 Na\n0.416854 0.357771 0.953262 Na\n0.583146 0.142229 0.453262 Na\n0.583146 0.642229 0.046738 Na\n0.416854 0.857771 0.546738 Na\n0.319930 0.433969 0.725296 Na\n0.680070 0.066031 0.225296 Na\n0.680070 0.566031 0.274704 Na\n0.319930 0.933969 0.774704 Na\n0.825441 0.444092 0.536959 Na\n0.174559 0.055908 0.036959 Na\n0.174559 0.555908 0.463041 Na\n0.825441 0.944092 0.963041 Na\n0.537343 0.256000 0.697563 Fe\n0.462657 0.244000 0.197563 Fe\n0.462657 0.744000 0.302437 Fe\n0.537343 0.756000 0.802437 Fe\n0.988228 0.243962 0.558882 Fe\n0.011772 0.256038 0.058882 Fe\n0.011772 0.756038 0.441118 Fe\n0.988228 0.743962 0.941118 Fe\n0.457512 0.082468 0.632351 O\n0.542488 0.417532 0.132351 O\n0.542488 0.917532 0.367649 O\n0.457512 0.582468 0.867649 O\n0.623303 0.300308 0.848054 O\n0.376697 0.199692 0.348054 O\n0.376697 0.699692 0.151946 O\n0.623303 0.800308 0.651946 O\n0.564726 0.420256 0.618267 O\n0.435274 0.079744 0.118267 O\n0.435274 0.579744 0.381733 O\n0.564726 0.920256 0.881733 O\n0.922513 0.079456 0.122272 O\n0.077487 0.420544 0.622272 O\n0.077487 0.920544 0.877728 O\n0.922513 0.579456 0.377728 O\n0.972366 0.080875 0.629918 O\n0.027634 0.419125 0.129918 O\n0.027634 0.919125 0.370082 O\n0.972366 0.580875 0.870082 O\n0.876321 0.218888 0.414419 O\n0.123679 0.281112 0.914419 O\n0.123679 0.781112 0.585581 O\n0.876321 0.718888 0.085581 O\n",
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"energy": -327.08954816,
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},
{
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