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{
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"structure_string": "Cd7 I14\n1.0\n4.286334 -0.000000 -0.000000\n-2.143167 3.712075 -0.000000\n0.000000 0.000000 48.150850\nCd I\n7 14\ndirect\n-0.000000 -0.000000 0.892818 Cd\n0.666666 0.333333 0.464291 Cd\n-0.000000 -0.000000 0.607153 Cd\n0.666666 0.333333 0.321421 Cd\n0.333333 0.666668 0.750040 Cd\n-0.000000 -0.000000 0.178546 Cd\n0.666666 0.333333 0.035701 Cd\n0.333333 0.666668 0.500320 I\n0.666666 0.333333 0.856809 I\n0.333333 0.666668 0.928835 I\n0.000000 0.000000 -0.000298 I\n0.333333 0.666668 0.643167 I\n-0.000000 -0.000000 0.428290 I\n-0.000000 -0.000000 0.786038 I\n0.333333 0.666668 0.214572 I\n0.666666 0.333333 0.714019 I\n0.333333 0.666668 0.071725 I\n0.666666 0.333333 0.142551 I\n0.666666 0.333333 0.571146 I\n0.333333 0.666668 0.357440 I\n-0.000000 -0.000000 0.285414 I\n",
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{
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"structure_string": "K4 Au4 I12\n1.0\n0.000000 7.175609 0.023096\n9.335499 0.000000 0.000000\n0.000000 -6.699825 -11.458753\nK Au I\n4 4 12\ndirect\n0.182097 0.119475 0.747814 K\n0.817901 0.619475 0.752185 K\n0.817902 0.880525 0.252185 K\n0.182098 0.380525 0.247815 K\n0.500000 0.500000 -0.000000 Au\n0.499999 0.000000 0.500000 Au\n-0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.839514 0.662026 0.035648 I\n0.160485 0.162026 0.464352 I\n0.348060 0.504735 0.764889 I\n0.651938 0.004735 0.735110 I\n0.651939 0.495266 0.235110 I\n0.265576 0.654539 0.462042 I\n0.734423 0.345461 0.537958 I\n0.265576 0.845461 0.962042 I\n0.839513 0.837974 0.535648 I\n0.734423 0.154539 0.037958 I\n0.348061 0.995266 0.264889 I\n0.160485 0.337974 0.964352 I\n",
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{
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"structure_string": "As1 S24 I3\n1.0\n12.589757 -0.035567 -6.975565\n-11.833716 4.297255 -6.975564\n-0.006309 -0.035567 14.393069\nAs S I\n1 24 3\ndirect\n0.294926 0.294926 0.294926 As\n0.176816 0.452707 0.452707 S\n0.638644 0.386436 0.774410 S\n0.386435 0.774410 0.638644 S\n0.386435 0.638644 0.774410 S\n0.638644 0.774410 0.386436 S\n0.774410 0.386436 0.638644 S\n0.637920 0.445476 0.099786 S\n0.445476 0.099785 0.637920 S\n0.099785 0.637920 0.445476 S\n0.099785 0.445476 0.637920 S\n0.445476 0.637920 0.099785 S\n0.637920 0.099785 0.445477 S\n0.761783 0.274505 0.895750 S\n0.274504 0.895750 0.761783 S\n0.274504 0.761783 0.895750 S\n0.761783 0.895750 0.274505 S\n0.895750 0.274505 0.761783 S\n0.010384 0.616522 0.616522 S\n0.616522 0.616522 0.010384 S\n0.616522 0.010384 0.616523 S\n0.774410 0.638644 0.386436 S\n0.452707 0.176816 0.452707 S\n0.452707 0.452707 0.176816 S\n0.895750 0.761783 0.274505 S\n0.954240 0.954240 0.116187 I\n0.116186 0.954240 0.954241 I\n0.954241 0.116187 0.954241 I\n",
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{
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"created_at": "2022-09-04T14:36:52.199453Z",
"updated_at": "2022-09-04T14:36:52.199478Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n-7.708696 0.003332 -0.001621\n-0.003429 -8.381447 -0.462686\n3.852972 3.049779 12.039046\nSr Ca I\n4 2 12\ndirect\n0.629598 0.811851 0.652340 Sr\n0.025768 0.311841 0.652339 Sr\n0.976929 0.688813 0.347046 Sr\n0.373119 0.188788 0.347032 Sr\n0.333957 0.750327 -0.000316 Ca\n0.668745 0.250336 -0.000312 Ca\n0.069416 0.352404 0.174337 I\n0.107938 0.852414 0.174341 I\n0.737755 0.476276 0.468003 I\n0.733259 0.976278 0.468010 I\n0.269463 0.024373 0.531373 I\n0.933284 0.648241 0.825059 I\n0.894799 0.148218 0.825044 I\n0.567295 0.565277 0.165000 I\n0.435400 0.435385 0.834375 I\n0.401969 0.935397 0.834372 I\n0.264935 0.524372 0.531378 I\n0.600738 0.065271 0.164998 I\n",
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"structure_string": "Ag8 N24 O32\n1.0\n5.737896 -0.000000 0.000000\n-0.000000 9.489182 0.000000\n0.000000 0.000000 14.086351\nAg N O\n8 24 32\ndirect\n0.071263 0.409572 0.636158 Ag\n0.928738 0.909572 0.863842 Ag\n0.571264 0.090428 0.363842 Ag\n0.571264 0.409572 0.863842 Ag\n0.071263 0.090428 0.136158 Ag\n0.428737 0.590427 0.136158 Ag\n0.928738 0.590427 0.363842 Ag\n0.428737 0.909572 0.636158 Ag\n0.149025 0.851146 0.460506 N\n0.087265 0.691899 0.870172 N\n0.573746 0.911146 0.196371 N\n0.649026 0.648853 0.539494 N\n0.926255 0.411146 0.196371 N\n0.087265 0.808101 0.370172 N\n0.573746 0.588853 0.696371 N\n0.412735 0.191899 0.870172 N\n0.850975 0.351146 0.039494 N\n0.587265 0.691899 0.629828 N\n0.912736 0.308101 0.129828 N\n0.149025 0.648853 0.960506 N\n0.850975 0.148854 0.539494 N\n0.587265 0.808101 0.129828 N\n0.426255 0.411146 0.303628 N\n0.426255 0.088853 0.803628 N\n0.073745 0.911146 0.303628 N\n0.350975 0.351146 0.460506 N\n0.073745 0.588853 0.803628 N\n0.926255 0.088853 0.696371 N\n0.412735 0.308101 0.370172 N\n0.912736 0.191899 0.629828 N\n0.350975 0.148854 0.960506 N\n0.649026 0.851146 0.039494 N\n0.746993 0.035016 0.523740 O\n0.583866 0.632670 0.781162 O\n0.540262 0.038336 0.177109 O\n0.916136 0.367330 0.281162 O\n0.611905 0.738407 0.477087 O\n0.388096 0.261593 0.522912 O\n0.611905 0.761593 0.977087 O\n0.416135 0.367330 0.218838 O\n0.459739 0.961664 0.822891 O\n0.753008 0.535015 0.523740 O\n0.959739 0.538336 0.177109 O\n0.753008 0.964984 0.023740 O\n0.416135 0.132670 0.718838 O\n0.888097 0.261593 0.977087 O\n0.246993 0.464984 0.476260 O\n0.246993 0.035016 0.976260 O\n0.540262 0.461664 0.677109 O\n0.111904 0.761593 0.522912 O\n0.959739 0.961664 0.677109 O\n0.459739 0.538336 0.322891 O\n0.746993 0.464984 0.023740 O\n0.040262 0.461664 0.822891 O\n0.040262 0.038336 0.322891 O\n0.253008 0.535015 0.976260 O\n0.888097 0.238407 0.477087 O\n0.083865 0.867330 0.218838 O\n0.388096 0.238407 0.022912 O\n0.111904 0.738407 0.022912 O\n0.916136 0.132670 0.781162 O\n0.583866 0.867330 0.281162 O\n0.083865 0.632670 0.718838 O\n0.253008 0.964984 0.476260 O\n",
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"structure_string": "Pr10 C4 Cl18\n1.0\n8.527577 0.014450 0.699914\n4.110144 7.563865 0.782627\n0.019377 -0.020308 11.902343\nPr C Cl\n10 4 18\ndirect\n0.132374 0.272123 0.271466 Pr\n0.769202 0.071717 0.257234 Pr\n0.793772 0.316371 0.507014 Pr\n0.206228 0.683628 0.492986 Pr\n0.603673 0.600717 0.216333 Pr\n0.396328 0.399282 0.783666 Pr\n0.230799 0.928282 0.742766 Pr\n0.898578 0.294933 0.993736 Pr\n0.101423 0.705066 0.006263 Pr\n0.867627 0.727876 0.728534 Pr\n0.141238 0.699660 0.810049 C\n0.172275 0.688738 0.690212 C\n0.858763 0.300340 0.189951 C\n0.827726 0.311261 0.309787 C\n0.838305 0.134735 0.743680 Cl\n0.822239 0.946356 0.495785 Cl\n0.500000 0.500000 -0.000000 Cl\n0.083673 0.338702 0.768508 Cl\n0.543424 0.677424 0.449113 Cl\n0.775607 0.041345 0.019951 Cl\n0.177762 0.053643 0.504215 Cl\n0.485899 0.984906 0.228364 Cl\n0.397330 0.409523 0.276341 Cl\n0.224393 0.958654 0.980049 Cl\n0.219271 0.330404 0.030788 Cl\n0.602670 0.590476 0.723659 Cl\n0.916328 0.661297 0.231492 Cl\n0.780730 0.669595 0.969212 Cl\n0.000000 0.500000 0.500000 Cl\n0.161696 0.865264 0.256320 Cl\n0.514102 0.015093 0.771635 Cl\n0.456577 0.322575 0.550887 Cl\n",
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"structure_string": "La6 Mg23 P1\n1.0\n8.898631 0.000000 5.137627\n2.966210 8.389710 5.137627\n-0.000000 -0.000000 10.275254\nLa Mg P\n6 23 1\ndirect\n0.797528 0.797528 0.202473 La\n0.202472 0.797528 0.202473 La\n0.797528 0.202472 0.202473 La\n0.202472 0.202472 0.797528 La\n0.797528 0.202472 0.797528 La\n0.202472 0.797528 0.797528 La\n0.378318 0.865046 0.378318 Mg\n0.865046 0.378318 0.378318 Mg\n0.378318 0.378318 0.378318 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.378318 0.378318 0.865046 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.621682 0.621682 0.621682 Mg\n0.621682 0.621682 0.134955 Mg\n0.621682 0.134954 0.621682 Mg\n0.500000 0.500000 0.500000 Mg\n0.171552 0.171552 0.171552 Mg\n0.485343 0.171552 0.171552 Mg\n0.171552 0.485343 0.171552 Mg\n0.171552 0.171552 0.485343 Mg\n0.828448 0.828448 0.828448 Mg\n0.514657 0.828448 0.828448 Mg\n0.828448 0.514657 0.828448 Mg\n0.828448 0.828448 0.514657 Mg\n0.134954 0.621682 0.621682 Mg\n0.000000 0.000000 0.000000 P\n",
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"created_at": "2022-09-04T14:38:32.258030Z",
"updated_at": "2022-09-04T14:38:32.258055Z",
"structure_string": "Na8 Al6 Ge6 Br2 O24\n1.0\n9.155203 -0.000000 -0.000000\n0.000000 9.155203 -0.000000\n0.000000 0.000000 9.155203\nNa Al Ge Br O\n8 6 6 2 24\ndirect\n0.178685 0.821314 0.821314 Na\n0.321315 0.678685 0.321315 Na\n0.178685 0.178685 0.178685 Na\n0.321315 0.321315 0.678685 Na\n0.678685 0.321315 0.321315 Na\n0.821314 0.821314 0.178685 Na\n0.678685 0.678685 0.678685 Na\n0.821314 0.178685 0.821314 Na\n0.750000 0.000000 0.500000 Al\n0.500000 0.750000 0.000000 Al\n0.500000 0.250000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.000000 0.750000 Ge\n0.000000 0.750000 0.500000 Ge\n0.000000 0.250000 0.500000 Ge\n0.750000 0.500000 0.000000 Ge\n0.500000 0.000000 0.250000 Ge\n0.250000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.573277 0.856081 0.143853 O\n0.356146 0.643918 0.073277 O\n0.073277 0.643853 0.356081 O\n0.143853 0.426723 0.143919 O\n0.856146 0.573277 0.143919 O\n0.073277 0.356146 0.643918 O\n0.926722 0.643853 0.643918 O\n0.356081 0.073277 0.643853 O\n0.856146 0.426723 0.856081 O\n0.426723 0.856081 0.856146 O\n0.143919 0.856146 0.573277 O\n0.143919 0.143853 0.426723 O\n0.643853 0.356081 0.073277 O\n0.926722 0.356146 0.356081 O\n0.143853 0.573277 0.856081 O\n0.426723 0.143919 0.143853 O\n0.356081 0.926722 0.356146 O\n0.643853 0.643918 0.926722 O\n0.356146 0.356081 0.926722 O\n0.643918 0.926722 0.643853 O\n0.856081 0.856146 0.426723 O\n0.573277 0.143919 0.856146 O\n0.643918 0.073277 0.356146 O\n0.856081 0.143853 0.573277 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Al-Br-Ge-Na-O",
"density": 2.8681744190291214,
"density_atomic": 0.05994512862070334,
"volume": 767.3684427480385,
"volume_molar": 10.046088645675413,
"formula_full": "Na8 Al6 Ge6 Br2 O24",
"formula_reduced": "Na4Al3Ge3BrO12",
"formula_anonymous": "AB3C3D4E12",
"energy_above_hull": 1.751074276304348,
"spacegroup": 218
},
{
"id": "jvasp-58837",
"created_at": "2022-09-04T14:37:31.966396Z",
"updated_at": "2022-09-04T14:37:31.966420Z",
"structure_string": "Th6 Co1 Br15\n1.0\n9.418257 -0.000000 -3.329857\n-4.709128 8.156450 -3.329857\n0.000000 0.000000 9.989570\nTh Co Br\n6 1 15\ndirect\n-0.000000 0.240692 0.240692 Th\n0.759309 0.000000 0.759308 Th\n0.759308 0.759308 -0.000000 Th\n0.240692 0.240692 -0.000000 Th\n-0.000000 0.759308 0.759308 Th\n0.240692 0.000000 0.240692 Th\n0.000000 0.000000 0.000000 Co\n0.509156 0.254578 0.254578 Br\n-0.000000 0.254578 0.745422 Br\n0.745422 0.000000 0.254578 Br\n0.254578 0.745422 -0.000000 Br\n0.745422 0.254578 -0.000000 Br\n0.254578 0.254578 0.509155 Br\n-0.000000 0.745422 0.254578 Br\n0.745422 0.745422 0.490844 Br\n0.490845 0.745422 0.745421 Br\n0.745422 0.490845 0.745421 Br\n-0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 -0.000000 Br\n0.254578 0.509155 0.254578 Br\n0.254578 -0.000000 0.745422 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Th",
"Co",
"Br"
],
"chemical_system": "Br-Co-Th",
"density": 5.733645348014215,
"density_atomic": 0.028668447241546127,
"volume": 767.3941952502312,
"volume_molar": 21.006163010017342,
"formula_full": "Th6 Co1 Br15",
"formula_reduced": "Th6CoBr15",
"formula_anonymous": "AB6C15",
"energy_above_hull": 1.2133639125000002,
"spacegroup": 229
}
]
}