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{
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{
"id": "mp-1205121",
"created_at": "2022-09-04T14:40:34.783926Z",
"structure_string": "Cs16 Bi16\n1.0\n7.892027 0.000000 0.000000\n0.000000 14.708002 0.000000\n0.000000 6.162944 14.392739\nCs Bi\n16 16\ndirect\n0.627115 0.364255 0.121600 Cs\n0.127115 0.135745 0.878400 Cs\n0.372885 0.635745 0.878400 Cs\n0.872885 0.864255 0.121600 Cs\n0.800632 0.467149 0.395448 Cs\n0.300632 0.032851 0.604552 Cs\n0.199368 0.532851 0.604552 Cs\n0.699368 0.967149 0.395448 Cs\n0.574785 0.311515 0.658751 Cs\n0.074785 0.188485 0.341249 Cs\n0.425215 0.688485 0.341249 Cs\n0.925215 0.811516 0.658751 Cs\n0.865361 0.447484 0.847152 Cs\n0.365361 0.052516 0.152848 Cs\n0.134639 0.552516 0.152848 Cs\n0.634639 0.947484 0.847152 Cs\n0.146983 0.315961 0.063757 Bi\n0.646983 0.184039 0.936243 Bi\n0.853017 0.684039 0.936243 Bi\n0.353017 0.815961 0.063757 Bi\n0.887438 0.148872 0.099394 Bi\n0.387438 0.351128 0.900606 Bi\n0.112562 0.851128 0.900606 Bi\n0.612562 0.648872 0.099394 Bi\n0.561297 0.230675 0.403658 Bi\n0.061297 0.269325 0.596342 Bi\n0.438703 0.769325 0.596342 Bi\n0.938703 0.730675 0.403658 Bi\n0.797631 0.127248 0.569457 Bi\n0.297631 0.372752 0.430543 Bi\n0.202369 0.872752 0.430543 Bi\n0.702369 0.627248 0.569457 Bi\n",
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{
"id": "mp-767295",
"created_at": "2022-09-04T14:40:34.790185Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n6.451463 0.000000 0.000000\n0.000000 4.930918 0.000000\n0.000000 0.347973 8.466930\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.750000 0.255753 0.913376 Li\n0.982681 0.768732 0.736367 Li\n0.517319 0.768732 0.736367 Li\n0.482681 0.231268 0.263633 Li\n0.017319 0.231268 0.263633 Li\n0.250000 0.744247 0.086624 Li\n0.250000 0.225194 0.646496 Zn\n0.750000 0.774806 0.353504 Zn\n0.750000 0.287363 0.589706 P\n0.250000 0.712637 0.410294 P\n0.250000 0.270908 0.957669 C\n0.750000 0.729092 0.042331 C\n0.250000 0.020980 0.917661 O\n0.750000 0.666265 0.894296 O\n0.250000 0.466406 0.849558 O\n0.937764 0.183672 0.689459 O\n0.562236 0.183672 0.689459 O\n0.750000 0.605449 0.577277 O\n0.250000 0.813624 0.581578 O\n0.750000 0.186376 0.418422 O\n0.250000 0.394551 0.422723 O\n0.437764 0.816328 0.310541 O\n0.062236 0.816328 0.310541 O\n0.750000 0.533594 0.150442 O\n0.250000 0.333735 0.105704 O\n0.750000 0.979020 0.082339 O\n",
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"formula_full": "Li6 Zn2 P2 C2 O14",
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"spacegroup": 11
},
{
"id": "mp-1247260",
"created_at": "2022-09-04T14:40:34.794063Z",
"structure_string": "Ga16 Te12 N8\n1.0\n6.373513 0.000000 0.000000\n0.000000 11.340364 -0.000002\n0.000000 -0.000001 11.995175\nGa Te N\n16 12 8\ndirect\n0.567514 0.250000 0.882578 Ga\n0.067515 0.250000 0.617422 Ga\n0.432486 0.750000 0.117422 Ga\n0.932485 0.750000 0.382578 Ga\n0.943706 0.250000 0.383667 Ga\n0.443706 0.250000 0.116333 Ga\n0.056294 0.750000 0.616333 Ga\n0.556294 0.750000 0.883667 Ga\n0.714028 0.500014 0.009418 Ga\n0.214028 0.999986 0.490582 Ga\n0.285971 0.000014 0.990582 Ga\n0.785971 0.499986 0.509418 Ga\n0.285972 0.499986 0.990582 Ga\n0.785972 0.000014 0.509418 Ga\n0.714029 0.999986 0.009418 Ga\n0.214029 0.500014 0.490582 Ga\n0.016502 0.250000 0.157863 Te\n0.516502 0.250000 0.342137 Te\n0.983498 0.750000 0.842137 Te\n0.483498 0.750000 0.657863 Te\n0.513626 0.521965 0.335843 Te\n0.013626 0.978035 0.164157 Te\n0.486374 0.021965 0.664157 Te\n0.986374 0.478035 0.835843 Te\n0.486374 0.478035 0.664157 Te\n0.986374 0.021965 0.835843 Te\n0.513626 0.978035 0.335843 Te\n0.013626 0.521965 0.164157 Te\n0.501927 0.623025 0.985331 N\n0.001927 0.876975 0.514669 N\n0.498073 0.123025 0.014669 N\n0.998073 0.376975 0.485331 N\n0.498073 0.376975 0.014669 N\n0.998073 0.123025 0.485331 N\n0.501927 0.876975 0.985331 N\n0.001927 0.623025 0.514669 N\n",
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"elements": [
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"chemical_system": "Ga-N-Te",
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"volume": 866.9867474004188,
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"formula_full": "Ga16 Te12 N8",
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"spacegroup": 62
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{
"id": "mp-756055",
"created_at": "2022-09-04T14:40:34.796170Z",
"structure_string": "Fe6 O8 F4\n1.0\n5.604984 0.000000 0.000000\n1.274391 5.491075 0.000000\n2.045500 1.551029 6.600214\nFe O F\n6 8 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.368476 0.303495 0.164187 Fe\n0.000000 0.000000 0.500000 Fe\n0.334221 0.315082 0.676000 Fe\n0.665779 0.684918 0.324000 Fe\n0.631524 0.696505 0.835813 Fe\n0.763638 0.779714 0.536623 O\n0.436001 0.435207 0.868220 O\n0.106546 0.091577 0.207324 O\n0.893454 0.908423 0.792676 O\n0.236362 0.220286 0.463377 O\n0.563999 0.564793 0.131780 O\n0.658376 0.021608 0.159616 O\n0.341624 0.978392 0.840384 O\n0.030582 0.631657 0.168125 F\n0.694620 0.316569 0.495622 F\n0.305380 0.683431 0.504378 F\n0.969418 0.368343 0.831875 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.406517286868522,
"density_atomic": 0.08860999975422143,
"volume": 203.13734397840884,
"volume_molar": 6.7962315502806465,
"formula_full": "Fe6 O8 F4",
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"energy": -130.22944105,
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"spacegroup": 2
},
{
"id": "mp-1096805",
"created_at": "2022-09-04T14:40:34.804960Z",
"structure_string": "Ag1 Br1 O2\n1.0\n4.556272 0.000000 0.000000\n-2.275020 -3.964296 0.000000\n-0.417148 0.184260 -6.536816\nAg Br O\n1 1 2\ndirect\n0.582728 0.679358 0.041630 Ag\n0.915688 0.344261 0.036566 Br\n0.263184 0.976853 0.549444 O\n0.953720 0.859837 0.531210 O\n",
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"spacegroup": 1
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{
"id": "mp-559719",
"created_at": "2022-09-04T14:40:34.805933Z",
"structure_string": "Li4 Pr4 S8 O32\n1.0\n6.785479 0.000000 0.000000\n0.000000 7.105989 0.000000\n0.000000 3.550058 13.413616\nLi Pr S O\n4 4 8 32\ndirect\n0.253841 0.043454 0.445904 Li\n0.753841 0.456546 0.554096 Li\n0.246159 0.543454 0.445904 Li\n0.746159 0.956546 0.554096 Li\n0.388910 0.345561 0.816002 Pr\n0.611090 0.654439 0.183998 Pr\n0.111090 0.845561 0.816002 Pr\n0.888910 0.154439 0.183998 Pr\n0.571806 0.806561 0.895208 S\n0.071806 0.693439 0.104792 S\n0.596003 0.816497 0.382645 S\n0.428194 0.193439 0.104792 S\n0.903997 0.316497 0.382645 S\n0.928194 0.306561 0.895208 S\n0.403997 0.183503 0.617355 S\n0.096003 0.683503 0.617355 S\n0.245925 0.144769 0.697348 O\n0.112020 0.761607 0.997871 O\n0.887980 0.238393 0.002129 O\n0.053305 0.486698 0.872392 O\n0.756417 0.841978 0.837666 O\n0.445220 0.661520 0.861211 O\n0.745925 0.355231 0.302652 O\n0.186122 0.762265 0.517951 O\n0.553305 0.013302 0.127608 O\n0.987943 0.504002 0.621344 O\n0.813878 0.237735 0.482049 O\n0.946695 0.513302 0.127608 O\n0.468243 0.663965 0.355233 O\n0.945220 0.838480 0.138789 O\n0.686122 0.737735 0.482049 O\n0.387980 0.261607 0.997871 O\n0.012057 0.495998 0.378656 O\n0.254075 0.644769 0.697348 O\n0.446695 0.986698 0.872392 O\n0.487943 0.995998 0.378656 O\n0.256417 0.658022 0.162334 O\n0.031757 0.163965 0.355233 O\n0.243583 0.158022 0.162334 O\n0.531757 0.336035 0.644767 O\n0.313878 0.262265 0.517951 O\n0.054780 0.161520 0.861211 O\n0.554780 0.338480 0.138789 O\n0.612020 0.738393 0.002129 O\n0.743583 0.341978 0.837666 O\n0.512057 0.004002 0.621344 O\n0.754075 0.855231 0.302652 O\n0.968243 0.836035 0.644767 O\n",
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"formula_full": "Li4 Pr4 S8 O32",
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},
{
"id": "mp-1522191",
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"structure_string": "K1 Tb1 Pr1 Nb1 O6\n1.0\n0.000000 -4.220808 -4.220808\n4.220808 0.000000 -4.220808\n4.220808 -4.220808 -0.000000\nK Tb Pr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Pr\n-0.000000 0.000000 0.000000 Nb\n0.762830 0.237170 0.237170 O\n0.237170 0.762830 0.762830 O\n0.762830 0.237170 0.762830 O\n0.237170 0.762830 0.237170 O\n0.762830 0.762830 0.237170 O\n0.237170 0.237170 0.762830 O\n",
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"energy": -81.93309398,
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}
]
}