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{
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{
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"structure_string": "Ba2 Tb1 Bi1 O6\n1.0\n-0.000000 -4.369860 -4.369860\n4.369860 0.000000 -4.369860\n4.369860 -4.369860 0.000000\nBa Tb Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 0.000000 Bi\n0.756686 0.243314 0.243314 O\n0.243314 0.756686 0.756686 O\n0.756686 0.243314 0.756686 O\n0.243314 0.756686 0.243314 O\n0.756686 0.756686 0.243314 O\n0.243314 0.243314 0.756686 O\n",
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{
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"structure_string": "Li16 U4 F32\n1.0\n5.893483 0.000000 0.000000\n0.000000 9.964803 0.000000\n0.000000 0.000000 10.127885\nLi U F\n16 4 32\ndirect\n0.129532 0.100539 0.579628 Li\n0.629532 0.399461 0.420372 Li\n0.870468 0.899461 0.079628 Li\n0.370468 0.600539 0.920372 Li\n0.129532 0.100539 0.920372 Li\n0.629532 0.399461 0.079628 Li\n0.621224 0.127939 0.554014 Li\n0.121224 0.372061 0.445986 Li\n0.378776 0.872061 0.054014 Li\n0.878776 0.627939 0.945986 Li\n0.378776 0.872061 0.445986 Li\n0.878776 0.627939 0.554014 Li\n0.621224 0.127939 0.945986 Li\n0.121224 0.372061 0.054014 Li\n0.870468 0.899461 0.420372 Li\n0.370468 0.600539 0.579628 Li\n0.131163 0.637123 0.250000 U\n0.631163 0.862877 0.750000 U\n0.868837 0.362877 0.750000 U\n0.368837 0.137123 0.250000 U\n0.889595 0.518175 0.384117 F\n0.889595 0.518175 0.115883 F\n0.610405 0.018175 0.384117 F\n0.110405 0.481825 0.615883 F\n0.374200 0.238020 0.031484 F\n0.874200 0.261980 0.968516 F\n0.625800 0.761980 0.531484 F\n0.389595 0.981825 0.884117 F\n0.625800 0.761980 0.968516 F\n0.125800 0.738020 0.031484 F\n0.374200 0.238020 0.468516 F\n0.874200 0.261980 0.531484 F\n0.121867 0.302265 0.250000 F\n0.621867 0.197735 0.750000 F\n0.878133 0.697735 0.750000 F\n0.378133 0.802265 0.250000 F\n0.624561 0.297978 0.250000 F\n0.124561 0.202022 0.750000 F\n0.375439 0.702022 0.750000 F\n0.875439 0.797978 0.250000 F\n0.110405 0.481825 0.884117 F\n0.610405 0.018175 0.115883 F\n0.637807 0.483930 0.610651 F\n0.137807 0.016070 0.389349 F\n0.362193 0.516070 0.110651 F\n0.862193 0.983930 0.889349 F\n0.362193 0.516070 0.389349 F\n0.862193 0.983930 0.610651 F\n0.637807 0.483930 0.889349 F\n0.137807 0.016070 0.110651 F\n0.125800 0.738020 0.468516 F\n0.389595 0.981825 0.615883 F\n",
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{
"id": "mp-704102",
"created_at": "2022-09-04T14:39:16.060507Z",
"structure_string": "Mo24 S24 O144\n1.0\n8.799899 0.000000 0.000000\n0.000000 12.375577 0.000000\n0.000000 0.000000 25.444965\nMo S O\n24 24 144\ndirect\n0.499523 0.745330 0.338384 Mo\n0.015927 0.238647 0.491732 Mo\n0.479839 0.490305 0.171537 Mo\n0.001277 0.489833 0.321196 Mo\n0.009616 0.478838 0.004866 Mo\n0.000477 0.745330 0.838384 Mo\n0.023357 0.248953 0.845628 Mo\n0.976643 0.748953 0.154372 Mo\n0.984073 0.738647 0.508268 Mo\n0.498723 0.489833 0.821196 Mo\n0.490384 0.478838 0.504866 Mo\n0.979839 0.990305 0.328463 Mo\n0.509616 0.978838 0.495134 Mo\n0.990384 0.978838 0.995134 Mo\n0.515927 0.738647 0.008268 Mo\n0.998723 0.989833 0.678804 Mo\n0.501277 0.989833 0.178804 Mo\n0.523357 0.748953 0.654372 Mo\n0.500477 0.245330 0.661616 Mo\n0.999523 0.245330 0.161616 Mo\n0.520161 0.990305 0.828463 Mo\n0.476643 0.248953 0.345628 Mo\n0.020161 0.490305 0.671537 Mo\n0.484073 0.238647 0.991732 Mo\n0.879514 0.226808 0.976798 S\n0.093007 0.738402 0.366988 S\n0.138330 0.736619 0.706045 S\n0.883880 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},
{
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"structure_string": "Mg14 Bi1 B1\n1.0\n6.387487 -0.098184 0.000000\n-3.278773 5.679001 0.000000\n0.000000 0.000000 9.983084\nMg Bi B\n14 1 1\ndirect\n0.173987 0.336993 0.625000 Mg\n0.176831 0.838415 0.625000 Mg\n0.705047 0.347672 0.125000 Mg\n0.667590 0.327701 0.625000 Mg\n0.705047 0.857373 0.125000 Mg\n0.667590 0.839889 0.625000 Mg\n0.327321 0.182276 0.359137 Mg\n0.327321 0.182276 0.890863 Mg\n0.327321 0.645046 0.359137 Mg\n0.327321 0.645046 0.890863 Mg\n0.846676 0.173338 0.363900 Mg\n0.846676 0.173338 0.886100 Mg\n0.829618 0.664809 0.382248 Mg\n0.829618 0.664809 0.867752 Mg\n0.172613 0.836306 0.125000 Bi\n0.069424 0.284712 0.125000 B\n",
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{
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"id": "mp-735777",
"created_at": "2022-09-04T14:39:16.100849Z",
"structure_string": "Pr2 C38 S12 N18 O4\n1.0\n24.022665 0.000000 0.000000\n0.000000 8.269239 0.000000\n0.000000 0.689846 8.973152\nPr C S N O\n2 38 12 18 4\ndirect\n0.255772 0.814661 0.563508 Pr\n0.755772 0.185339 0.436492 Pr\n0.395702 0.707702 0.691718 C\n0.895702 0.292298 0.308282 C\n0.355863 0.884739 0.252601 C\n0.855863 0.115261 0.747399 C\n0.176263 0.728322 0.227527 C\n0.676263 0.271678 0.772473 C\n0.288408 0.227938 0.667276 C\n0.788408 0.772062 0.332724 C\n0.182678 0.172597 0.419722 C\n0.682678 0.827403 0.580278 C\n0.102676 0.774693 0.684558 C\n0.602676 0.225307 0.315442 C\n0.269004 0.893269 0.982509 C\n0.769004 0.106731 0.017491 C\n0.378170 0.486112 0.199276 C\n0.878170 0.513888 0.800724 C\n0.434439 0.504514 0.252149 C\n0.934439 0.495486 0.747851 C\n0.301644 0.285072 0.162684 C\n0.801644 0.714928 0.837316 C\n0.402467 0.632444 0.182293 C\n0.902467 0.367556 0.817707 C\n0.156083 0.353274 0.878814 C\n0.656083 0.646726 0.121186 C\n0.105156 0.267072 0.850751 C\n0.605156 0.732928 0.149249 C\n0.052152 0.017662 0.772525 C\n0.552152 0.982338 0.227475 C\n0.075503 0.145865 0.800676 C\n0.575503 0.854135 0.199324 C\n0.571244 0.196606 0.782393 C\n0.071244 0.803394 0.217607 C\n0.480493 0.095707 0.667221 C\n0.980493 0.904293 0.332779 C\n0.441981 0.041770 0.557953 C\n0.941981 0.958230 0.442047 C\n0.527725 0.142986 0.730099 C\n0.027725 0.857014 0.269901 C\n0.458977 0.653690 0.725735 S\n0.958977 0.346310 0.274265 S\n0.400634 0.840548 0.118555 S\n0.900634 0.159452 0.881445 S\n0.118671 0.719906 0.117445 S\n0.618671 0.280094 0.882555 S\n0.306298 0.421095 0.686014 S\n0.806298 0.578905 0.313986 S\n0.168464 0.359908 0.376662 S\n0.668464 0.640092 0.623338 S\n0.036619 0.833400 0.727493 S\n0.536619 0.166600 0.272507 S\n0.348624 0.749266 0.666898 N\n0.848624 0.250734 0.333102 N\n0.325421 0.903145 0.351158 N\n0.825421 0.096855 0.648842 N\n0.215429 0.733178 0.304032 N\n0.715429 0.266822 0.695968 N\n0.281720 0.087152 0.660540 N\n0.781720 0.912848 0.339460 N\n0.194184 0.033874 0.454820 N\n0.694184 0.966126 0.545180 N\n0.148953 0.745856 0.657499 N\n0.648953 0.254144 0.342501 N\n0.336475 0.384679 0.182968 N\n0.836475 0.615321 0.817032 N\n0.105390 0.400836 0.926638 N\n0.605390 0.599164 0.073362 N\n0.425251 0.081546 0.694044 N\n0.925251 0.918454 0.305956 N\n0.258477 0.531665 0.610687 O\n0.758477 0.468335 0.389313 O\n0.247991 0.821594 0.893837 O\n0.747991 0.178406 0.106163 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Pr",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-O-Pr-S",
"density": 1.3406468209053535,
"density_atomic": 0.041514514751890164,
"volume": 1782.5090921153248,
"volume_molar": 14.506108998240936,
"formula_full": "Pr2 C38 S12 N18 O4",
"formula_reduced": "PrC19S6N9O2",
"formula_anonymous": "AB2C6D9E19",
"energy": -541.72847679,
"energy_per_atom": -7.320655091756756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.48247679,
"band_gap": 0.2319999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.723000Z",
"spacegroup": 4
}
]
}