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{
"id": "mp-1216377",
"created_at": "2022-09-04T14:39:05.169598Z",
"structure_string": "V2 Cr2 Cu2 S8\n1.0\n-3.426660 3.540118 4.957578\n3.426660 -3.540118 4.957578\n3.426660 3.540118 -4.957578\nV Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.623032 0.373032 0.250000 Cu\n0.376968 0.626968 0.750000 Cu\n0.229893 0.242390 0.987503 S\n0.754887 0.242390 0.512497 S\n0.759411 0.243781 0.984370 S\n0.759411 0.775041 0.515630 S\n0.770107 0.757610 0.012497 S\n0.245113 0.757610 0.487503 S\n0.240589 0.756219 0.015630 S\n0.240589 0.224959 0.484370 S\n",
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{
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{
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"structure_string": "Li12 V6 P16 O58\n1.0\n9.786881 0.000000 0.000000\n-4.847215 8.521156 0.000000\n-0.091235 -0.062794 13.991144\nLi V P O\n12 6 16 58\ndirect\n0.318189 0.092272 0.944553 Li\n0.661935 0.327453 0.608715 Li\n0.909001 0.226960 0.943529 Li\n0.772509 0.683330 0.944210 Li\n0.101194 0.336136 0.554815 Li\n0.906100 0.672116 0.432658 Li\n0.231177 0.328137 0.066940 Li\n0.096100 0.769186 0.064198 Li\n0.233404 0.902683 0.555683 Li\n0.670368 0.769676 0.552609 Li\n0.670221 0.903251 0.066748 Li\n0.018892 0.037900 0.481772 Li\n0.000179 0.430029 0.750502 V\n0.000829 0.565391 0.248887 V\n0.436572 0.432153 0.253435 V\n0.562310 0.566060 0.747973 V\n0.431345 0.996663 0.750576 V\n0.569189 0.002638 0.254914 V\n0.316451 0.086058 0.159878 P\n0.308847 0.222151 0.660444 P\n0.776005 0.086620 0.659163 P\n0.665781 0.333935 0.869915 P\n0.671423 0.337052 0.370985 P\n0.909932 0.229260 0.160199 P\n0.089594 0.314575 0.342885 P\n0.768158 0.679426 0.157365 P\n0.234492 0.320503 0.845617 P\n0.908669 0.681029 0.655787 P\n0.086276 0.766957 0.840708 P\n0.329614 0.663386 0.626673 P\n0.335184 0.667399 0.129793 P\n0.225026 0.912665 0.343473 P\n0.686946 0.773004 0.340345 P\n0.684253 0.914818 0.844695 P\n0.206094 0.986374 0.433271 O\n0.337348 0.078357 0.659915 O\n0.246191 0.247694 0.937252 O\n0.334805 0.250750 0.157935 O\n0.475578 0.093590 0.178671 O\n0.512250 0.185203 0.831226 O\n0.626022 0.101545 0.668279 O\n0.752014 0.001075 0.936567 O\n0.745301 0.082371 0.158464 O\n0.520566 0.332074 0.326754 O\n0.473292 0.372189 0.667020 O\n0.678331 0.194424 0.329834 O\n0.668990 0.344300 0.976000 O\n0.670441 0.342986 0.478557 O\n0.812837 0.326509 0.830582 O\n0.621217 0.521000 0.173661 O\n0.666777 0.483366 0.823522 O\n0.919755 0.257129 0.659356 O\n0.996702 0.205683 0.250800 O\n0.014259 0.225745 0.432848 O\n0.000684 0.243266 0.070458 O\n0.898243 0.379213 0.177130 O\n0.814998 0.492966 0.333953 O\n0.080557 0.329654 0.840424 O\n0.888510 0.515659 0.671784 O\n0.744819 0.667047 0.654606 O\n0.218276 0.203331 0.759568 O\n0.204586 0.212582 0.579664 O\n0.780873 0.781825 0.429313 O\n0.256369 0.341575 0.333912 O\n0.084265 0.467610 0.332601 O\n0.917870 0.663781 0.155823 O\n0.186097 0.509606 0.665771 O\n0.096487 0.616492 0.821044 O\n0.998470 0.754840 0.930499 O\n0.001856 0.763631 0.568532 O\n0.996721 0.787009 0.749412 O\n0.081313 0.743569 0.336115 O\n0.330457 0.514242 0.169066 O\n0.378264 0.481365 0.825371 O\n0.186343 0.672773 0.169912 O\n0.330567 0.667760 0.022596 O\n0.338512 0.662742 0.520511 O\n0.322274 0.808784 0.666760 O\n0.530762 0.619767 0.332838 O\n0.484727 0.669957 0.671160 O\n0.251138 0.915300 0.840577 O\n0.205812 0.999705 0.250308 O\n0.239071 0.995450 0.069584 O\n0.379659 0.911639 0.333832 O\n0.487381 0.813848 0.169800 O\n0.523016 0.903435 0.820214 O\n0.668831 0.751286 0.841631 O\n0.757528 0.761348 0.068627 O\n0.794071 0.791437 0.248866 O\n0.661950 0.916310 0.335786 O\n0.784004 0.992305 0.578287 O\n0.797467 0.013451 0.758464 O\n",
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{
"id": "mp-773085",
"created_at": "2022-09-04T14:39:05.154597Z",
"structure_string": "Li4 Co4 Sb4 O16\n1.0\n6.042143 -0.000001 -0.000024\n-0.000023 7.226386 5.110182\n-0.000018 -3.582088 5.065609\nLi Co Sb O\n4 4 4 16\ndirect\n0.250000 0.104439 0.000001 Li\n0.750000 0.604437 0.500001 Li\n0.750000 0.895562 0.999999 Li\n0.250001 0.395564 0.500000 Li\n0.999999 0.000000 0.500000 Co\n0.000001 0.500000 0.000000 Co\n0.499998 0.500001 0.000001 Co\n0.500000 0.000000 0.500001 Co\n0.749999 0.250001 0.250000 Sb\n0.250000 0.750000 0.749999 Sb\n0.749997 0.249999 0.750000 Sb\n0.250004 0.750001 0.250000 Sb\n0.523484 0.250222 0.999998 O\n0.023489 0.750225 0.499998 O\n0.976506 0.250223 0.000001 O\n0.476514 0.750221 0.499999 O\n0.023492 0.749776 0.999993 O\n0.523487 0.249778 0.500001 O\n0.476515 0.749780 0.000006 O\n0.976513 0.249774 0.500006 O\n0.749987 0.472958 0.230303 O\n0.250005 0.972960 0.730298 O\n0.750012 0.472961 0.769701 O\n0.249998 0.972962 0.269707 O\n0.250011 0.527038 0.769697 O\n0.749997 0.027041 0.269700 O\n0.249989 0.527037 0.230295 O\n0.750002 0.027039 0.730295 O\n",
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{
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"created_at": "2022-09-04T14:39:05.114072Z",
"structure_string": "Ba1 Ca1 Dy1 Fe1 O6\n1.0\n0.000000 -4.090823 -4.090823\n4.090823 0.000000 -4.090823\n4.090823 -4.090823 0.000000\nBa Ca Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731074 0.268926 0.268926 O\n0.268926 0.731074 0.731074 O\n0.731074 0.268926 0.731074 O\n0.268926 0.731074 0.268926 O\n0.731074 0.731074 0.268926 O\n0.268926 0.268926 0.731074 O\n",
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{
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"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n",
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{
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{
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{
"id": "mp-1202706",
"created_at": "2022-09-04T14:39:05.177297Z",
"structure_string": "Mn4 H48 N32 O60\n1.0\n12.750017 0.000000 0.000000\n0.000000 8.209172 0.000000\n0.000000 0.000000 14.964553\nMn H N O\n4 48 32 60\ndirect\n0.431971 0.512096 0.287828 Mn\n0.568029 0.487904 0.787828 Mn\n0.068029 0.512096 0.787828 Mn\n0.931971 0.487904 0.287828 Mn\n0.435115 0.882573 0.761505 H\n0.564885 0.117427 0.261505 H\n0.064885 0.882573 0.261505 H\n0.935115 0.117427 0.761505 H\n0.427933 0.981552 0.861290 H\n0.572067 0.018448 0.361290 H\n0.072067 0.981552 0.361290 H\n0.927933 0.018448 0.861290 H\n0.448066 0.084517 0.763126 H\n0.551934 0.915483 0.263126 H\n0.051934 0.084517 0.263126 H\n0.948066 0.915483 0.763126 H\n0.542463 0.965304 0.806948 H\n0.457537 0.034696 0.306948 H\n0.957537 0.965304 0.306948 H\n0.042463 0.034696 0.806948 H\n0.334271 0.314579 0.061805 H\n0.665729 0.685421 0.561805 H\n0.165729 0.314579 0.561805 H\n0.834271 0.685421 0.061805 H\n0.296541 0.199240 0.149625 H\n0.703459 0.800760 0.649625 H\n0.203459 0.199240 0.649625 H\n0.796541 0.800760 0.149625 H\n0.336878 0.109650 0.052136 H\n0.663122 0.890350 0.552136 H\n0.163122 0.109650 0.552136 H\n0.836878 0.890350 0.052136 H\n0.220646 0.213325 0.057440 H\n0.779354 0.786675 0.557440 H\n0.279354 0.213325 0.557440 H\n0.720646 0.786675 0.057440 H\n0.821468 0.162080 0.462500 H\n0.178532 0.837920 0.962500 H\n0.678532 0.162080 0.962500 H\n0.321468 0.837920 0.462500 H\n0.850429 0.343997 0.510252 H\n0.149571 0.656003 0.010252 H\n0.649571 0.343997 0.010252 H\n0.350429 0.656003 0.510252 H\n0.791666 0.198852 0.571075 H\n0.208334 0.801148 0.071075 H\n0.708334 0.198852 0.071075 H\n0.291666 0.801148 0.571075 H\n0.724793 0.297847 0.490237 H\n0.275207 0.702153 0.990237 H\n0.775207 0.297847 0.990237 H\n0.224793 0.702153 0.490237 H\n0.462868 0.979122 0.797983 N\n0.537132 0.020878 0.297983 N\n0.037132 0.979122 0.297983 N\n0.962868 0.020878 0.797983 N\n0.296589 0.208163 0.080675 N\n0.703411 0.791837 0.580675 N\n0.203411 0.208163 0.580675 N\n0.796589 0.791837 0.080675 N\n0.797127 0.249185 0.507433 N\n0.202873 0.750815 0.007433 N\n0.702873 0.249185 0.007433 N\n0.297127 0.750815 0.507433 N\n0.288956 0.282415 0.338144 N\n0.711044 0.717585 0.838144 N\n0.211044 0.282415 0.838144 N\n0.788956 0.717585 0.338144 N\n0.567013 0.539401 0.150157 N\n0.432987 0.460599 0.650157 N\n0.932987 0.539401 0.650157 N\n0.067013 0.460599 0.150157 N\n0.562667 0.491266 0.430218 N\n0.437333 0.508734 0.930218 N\n0.937333 0.491266 0.930218 N\n0.062667 0.508734 0.430218 N\n0.299439 0.751787 0.225960 N\n0.700561 0.248213 0.725960 N\n0.200561 0.751787 0.725960 N\n0.799439 0.248213 0.225960 N\n0.504638 0.965671 0.021561 N\n0.495362 0.034329 0.521561 N\n0.995362 0.965671 0.521561 N\n0.004638 0.034329 0.021561 N\n0.303460 0.419085 0.377810 O\n0.696540 0.580915 0.877810 O\n0.196540 0.419085 0.877810 O\n0.803460 0.580915 0.377810 O\n0.348639 0.255716 0.269358 O\n0.651361 0.744284 0.769358 O\n0.151361 0.255716 0.769358 O\n0.848639 0.744284 0.269358 O\n0.223447 0.183059 0.363694 O\n0.776553 0.816941 0.863694 O\n0.276553 0.183059 0.863694 O\n0.723447 0.816941 0.363694 O\n0.556581 0.653182 0.208541 O\n0.443419 0.346818 0.708541 O\n0.943419 0.653182 0.708541 O\n0.056581 0.346818 0.208541 O\n0.517695 0.406473 0.165103 O\n0.482305 0.593527 0.665103 O\n0.982305 0.406473 0.665103 O\n0.017695 0.593527 0.165103 O\n0.622052 0.558067 0.082231 O\n0.377948 0.441933 0.582231 O\n0.877948 0.558067 0.582231 O\n0.122052 0.441933 0.082231 O\n0.560481 0.382053 0.369320 O\n0.439519 0.617947 0.869320 O\n0.939519 0.382053 0.869320 O\n0.060481 0.617947 0.369320 O\n0.502970 0.614922 0.419885 O\n0.497030 0.385078 0.919885 O\n0.997030 0.614922 0.919885 O\n0.002970 0.385078 0.419885 O\n0.620884 0.477165 0.497013 O\n0.379116 0.522835 0.997013 O\n0.879116 0.477165 0.997013 O\n0.120884 0.522835 0.497013 O\n0.350768 0.778449 0.297637 O\n0.649232 0.221551 0.797637 O\n0.149232 0.778449 0.797637 O\n0.850768 0.221551 0.297637 O\n0.310270 0.612209 0.189114 O\n0.689730 0.387791 0.689114 O\n0.189730 0.612209 0.689114 O\n0.810270 0.387791 0.189114 O\n0.240694 0.857869 0.192103 O\n0.759306 0.142131 0.692103 O\n0.259306 0.857869 0.692103 O\n0.740694 0.142131 0.192103 O\n0.514014 0.995489 0.103320 O\n0.485986 0.004511 0.603320 O\n0.985986 0.995489 0.603320 O\n0.014014 0.004511 0.103320 O\n0.412432 0.968869 0.985511 O\n0.587568 0.031131 0.485511 O\n0.087568 0.968869 0.485511 O\n0.912432 0.031131 0.985511 O\n0.583510 0.934845 0.972982 O\n0.416490 0.065155 0.472982 O\n0.916490 0.934845 0.472982 O\n0.083510 0.065155 0.972982 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Mn",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-O",
"density": 1.7771742252768654,
"density_atomic": 0.09193663931617278,
"volume": 1566.2961042635004,
"volume_molar": 6.550316397023914,
"formula_full": "Mn4 H48 N32 O60",
"formula_reduced": "MnH12N8O15",
"formula_anonymous": "AB8C12D15",
"energy": -885.51137395,
"energy_per_atom": -6.149384541319445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -837.61937395,
"band_gap": 2.9181,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2014415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.889000Z",
"spacegroup": 29
}
]
}