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{
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"structure_string": "Ca4 Cr4 P8 O28\n1.0\n9.037215 0.000000 0.000000\n0.000000 7.457257 0.000000\n0.000000 4.247833 8.274495\nCa Cr P O\n4 4 8 28\ndirect\n0.954048 0.276586 0.862564 Ca\n0.454048 0.723414 0.637436 Ca\n0.545952 0.276586 0.362564 Ca\n0.045952 0.723414 0.137436 Ca\n0.076545 0.776168 0.604567 Cr\n0.923455 0.223832 0.395433 Cr\n0.576545 0.223832 0.895433 Cr\n0.423455 0.776168 0.104567 Cr\n0.721131 0.938842 0.240072 P\n0.239660 0.482673 0.963294 P\n0.778869 0.938842 0.740072 P\n0.260340 0.482673 0.463294 P\n0.221131 0.061158 0.259928 P\n0.739660 0.517327 0.536706 P\n0.760340 0.517327 0.036706 P\n0.278869 0.061158 0.759928 P\n0.178481 0.268388 0.101170 O\n0.634588 0.915880 0.666305 O\n0.865412 0.915880 0.166305 O\n0.383166 0.453900 0.891271 O\n0.821519 0.731612 0.898830 O\n0.086343 0.030633 0.373404 O\n0.616834 0.546100 0.108729 O\n0.105432 0.542112 0.847486 O\n0.243479 0.619453 0.546255 O\n0.913657 0.969367 0.626596 O\n0.413657 0.030633 0.873404 O\n0.777386 0.096710 0.801043 O\n0.277386 0.903290 0.698957 O\n0.321519 0.268388 0.601170 O\n0.586343 0.969367 0.126596 O\n0.134588 0.084120 0.833695 O\n0.222614 0.903290 0.198957 O\n0.894568 0.457888 0.152514 O\n0.256521 0.619453 0.046255 O\n0.743479 0.380547 0.953745 O\n0.883166 0.546100 0.608729 O\n0.394568 0.542112 0.347486 O\n0.605432 0.457888 0.652514 O\n0.365412 0.084120 0.333695 O\n0.722614 0.096710 0.301043 O\n0.116834 0.453900 0.391271 O\n0.756521 0.380547 0.453745 O\n0.678481 0.731612 0.398830 O\n",
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{
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"structure_string": "Li8 Ni4 P8 O32\n1.0\n10.369196 0.000000 0.000000\n0.000000 8.211600 0.000000\n0.000000 1.986984 8.066586\nLi Ni P O\n8 4 8 32\ndirect\n0.169939 0.605245 0.164330 Li\n0.330102 0.609898 0.648851 Li\n0.830102 0.390102 0.351149 Li\n0.431680 0.550127 0.970908 Li\n0.669939 0.394755 0.835670 Li\n0.850818 0.644827 0.579986 Li\n0.350818 0.355173 0.420014 Li\n0.931680 0.449873 0.029092 Li\n0.334431 0.089116 0.163845 Ni\n0.656299 0.897463 0.337627 Ni\n0.834431 0.910884 0.836155 Ni\n0.156299 0.102537 0.662373 Ni\n0.582806 0.276177 0.215035 P\n0.099153 0.233534 0.292571 P\n0.903180 0.764585 0.204528 P\n0.911546 0.285300 0.720694 P\n0.403180 0.235415 0.795472 P\n0.599153 0.766466 0.707429 P\n0.411546 0.714700 0.279306 P\n0.082806 0.723823 0.784965 P\n0.886742 0.911514 0.049785 O\n0.103261 0.088569 0.454418 O\n0.557658 0.759023 0.244963 O\n0.841087 0.122299 0.701686 O\n0.961412 0.280357 0.237228 O\n0.589244 0.405193 0.048628 O\n0.544327 0.262589 0.743611 O\n0.176591 0.383278 0.320067 O\n0.143700 0.651665 0.649998 O\n0.667233 0.835733 0.846193 O\n0.356835 0.652011 0.134725 O\n0.854158 0.598817 0.169933 O\n0.824702 0.806384 0.350954 O\n0.436659 0.233688 0.258931 O\n0.936659 0.766312 0.741069 O\n0.167233 0.164267 0.153807 O\n0.894740 0.418387 0.559355 O\n0.044327 0.737411 0.256389 O\n0.643700 0.348335 0.350002 O\n0.057658 0.240977 0.755037 O\n0.655655 0.114228 0.203166 O\n0.856835 0.347989 0.865275 O\n0.676591 0.616722 0.679933 O\n0.089244 0.594807 0.951372 O\n0.461412 0.719643 0.762772 O\n0.603261 0.911431 0.545582 O\n0.324702 0.193616 0.649046 O\n0.394740 0.581613 0.440645 O\n0.386742 0.088486 0.950215 O\n0.354158 0.401183 0.830067 O\n0.341087 0.877701 0.298314 O\n0.155655 0.885772 0.796834 O\n",
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"spacegroup": 4
},
{
"id": "mp-771060",
"created_at": "2022-09-04T14:41:49.234462Z",
"structure_string": "Na10 Li2 Ni4 P4 C4 O28\n1.0\n0.142209 5.167799 -0.002394\n-8.792936 0.012440 6.595546\n8.839606 -0.025684 6.647882\nNa Li Ni P C O\n10 2 4 4 4 28\ndirect\n0.768386 0.078852 0.161001 Na\n0.768317 0.578829 0.660989 Na\n0.255400 0.111525 0.380177 Na\n0.255399 0.611545 0.880161 Na\n0.747305 0.889144 0.619975 Na\n0.747361 0.389100 0.120016 Na\n0.746571 0.130836 0.863403 Na\n0.746494 0.630873 0.363441 Na\n0.224630 0.918255 0.835652 Na\n0.224620 0.418282 0.335676 Na\n0.229848 0.864180 0.152205 Li\n0.229903 0.364127 0.652213 Li\n0.785362 0.705049 0.051024 Ni\n0.220369 0.299339 0.948828 Ni\n0.785240 0.205272 0.551025 Ni\n0.220415 0.799093 0.448888 Ni\n0.717901 0.916692 0.330408 P\n0.717974 0.416697 0.830314 P\n0.293464 0.088087 0.667049 P\n0.293418 0.588062 0.167093 P\n0.710901 0.344381 0.408639 C\n0.711062 0.844281 0.908636 C\n0.278760 0.650204 0.591455 C\n0.278933 0.150251 0.091429 C\n0.296697 0.070936 0.157810 O\n0.296652 0.570985 0.657914 O\n0.940741 0.311771 0.433336 O\n0.940983 0.811747 0.933321 O\n0.512858 0.303902 0.462054 O\n0.512979 0.803786 0.962015 O\n0.824655 0.876227 0.192475 O\n0.824831 0.376267 0.692510 O\n0.774991 0.061529 0.379378 O\n0.775137 0.561518 0.879352 O\n0.159883 0.170593 0.594426 O\n0.159877 0.670571 0.094428 O\n0.417344 0.892468 0.332015 O\n0.417423 0.392589 0.831982 O\n0.592861 0.103377 0.654225 O\n0.592790 0.603246 0.154145 O\n0.848843 0.841948 0.411034 O\n0.848811 0.341971 0.911029 O\n0.217493 0.945042 0.617200 O\n0.217408 0.444981 0.117150 O\n0.213535 0.126832 0.809338 O\n0.213529 0.626767 0.309254 O\n0.483731 0.697983 0.549911 O\n0.483932 0.198010 0.049938 O\n0.054211 0.686188 0.563004 O\n0.054425 0.186153 0.062994 O\n0.682736 0.914808 0.834062 O\n0.682612 0.414856 0.334007 O\n",
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"elements": [
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],
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"volume": 603.4093302443862,
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"formula_full": "Na10 Li2 Ni4 P4 C4 O28",
"formula_reduced": "Na5LiNi2P2(CO7)2",
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{
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"created_at": "2022-09-04T14:42:56.164609Z",
"structure_string": "Te12 Pb12 O36\n1.0\n2.332728 13.627639 0.000000\n-2.332728 13.627639 0.000000\n0.000000 5.508854 17.690889\nTe Pb O\n12 12 36\ndirect\n0.185666 0.718588 0.370558 Te\n0.281412 0.814334 0.129442 Te\n0.814334 0.281412 0.629442 Te\n0.718588 0.185666 0.870558 Te\n0.184689 0.675623 0.707704 Te\n0.324377 0.815311 0.792296 Te\n0.815311 0.324377 0.292296 Te\n0.675623 0.184689 0.207704 Te\n0.098784 0.484230 0.594126 Te\n0.515770 0.901216 0.905874 Te\n0.901216 0.515770 0.405874 Te\n0.484230 0.098784 0.094126 Te\n0.609266 0.022175 0.734535 Pb\n0.977825 0.390734 0.765465 Pb\n0.390734 0.977825 0.265465 Pb\n0.022175 0.609266 0.234535 Pb\n0.712502 0.156619 0.546253 Pb\n0.843381 0.287498 0.953747 Pb\n0.287498 0.843381 0.453747 Pb\n0.156619 0.712502 0.046253 Pb\n0.086973 0.592909 0.911396 Pb\n0.407091 0.913027 0.588604 Pb\n0.913027 0.407091 0.088604 Pb\n0.592909 0.086973 0.411396 Pb\n0.165031 0.791025 0.455414 O\n0.208975 0.834969 0.044586 O\n0.834969 0.208975 0.544586 O\n0.791025 0.165031 0.955414 O\n0.047428 0.717017 0.426580 O\n0.282983 0.952572 0.073420 O\n0.952572 0.282983 0.573420 O\n0.717017 0.047428 0.926580 O\n0.580834 0.306770 0.370736 O\n0.693230 0.419166 0.129264 O\n0.419166 0.693230 0.629264 O\n0.306770 0.580834 0.870736 O\n0.094995 0.631896 0.780638 O\n0.368104 0.905005 0.719362 O\n0.905005 0.368104 0.219362 O\n0.631896 0.094995 0.280638 O\n0.081817 0.729056 0.623861 O\n0.270944 0.918183 0.876139 O\n0.918183 0.270944 0.376139 O\n0.729056 0.081817 0.123861 O\n0.590910 0.278994 0.691114 O\n0.721006 0.409090 0.808886 O\n0.409090 0.721006 0.308886 O\n0.278994 0.590910 0.191114 O\n0.000119 0.555612 0.699861 O\n0.444388 0.999881 0.800139 O\n0.999881 0.444388 0.300139 O\n0.555612 0.000119 0.199861 O\n0.502430 0.127791 0.599210 O\n0.872209 0.497570 0.900790 O\n0.497570 0.872209 0.400790 O\n0.127791 0.502430 0.099210 O\n0.092217 0.350533 0.602530 O\n0.649467 0.907783 0.897470 O\n0.907783 0.649467 0.397470 O\n0.350533 0.092217 0.102530 O\n",
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{
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{
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"structure_string": "Li8 Fe4 P8 O28\n1.0\n5.071465 0.000000 0.000000\n0.000000 8.503380 0.000000\n0.000000 5.801301 12.784698\nLi Fe P O\n8 4 8 28\ndirect\n0.241684 0.044888 0.825737 Li\n0.220911 0.505918 0.576105 Li\n0.258316 0.044888 0.325737 Li\n0.741684 0.955112 0.674263 Li\n0.779089 0.494082 0.423895 Li\n0.758316 0.955112 0.174263 Li\n0.720911 0.494082 0.923895 Li\n0.279089 0.505918 0.076105 Li\n0.255902 0.220587 0.521304 Fe\n0.244098 0.220587 0.021304 Fe\n0.755902 0.779413 0.978696 Fe\n0.744098 0.779413 0.478696 Fe\n0.238493 0.807850 0.622879 P\n0.761507 0.192150 0.377121 P\n0.738493 0.192150 0.877121 P\n0.261507 0.807850 0.122879 P\n0.264915 0.671284 0.353020 P\n0.764915 0.328716 0.146980 P\n0.235085 0.671284 0.853020 P\n0.735085 0.328716 0.646980 P\n0.872484 0.274440 0.942391 O\n0.441624 0.165688 0.898737 O\n0.941624 0.834312 0.601263 O\n0.558376 0.834312 0.101263 O\n0.591896 0.183807 0.142247 O\n0.938805 0.699255 0.861594 O\n0.717334 0.338523 0.258584 O\n0.875248 0.028560 0.880152 O\n0.561195 0.699255 0.361594 O\n0.282666 0.661477 0.741416 O\n0.372484 0.725560 0.557609 O\n0.375248 0.971440 0.619848 O\n0.782666 0.338523 0.758584 O\n0.058376 0.165688 0.398737 O\n0.127516 0.725560 0.057609 O\n0.828862 0.507857 0.568364 O\n0.671138 0.507857 0.068364 O\n0.328862 0.492143 0.931636 O\n0.217334 0.661477 0.241416 O\n0.908104 0.183807 0.642247 O\n0.171138 0.492143 0.431636 O\n0.124752 0.971440 0.119848 O\n0.624752 0.028560 0.380152 O\n0.091896 0.816193 0.357753 O\n0.408104 0.816193 0.857753 O\n0.438805 0.300745 0.638406 O\n0.627516 0.274440 0.442391 O\n0.061195 0.300745 0.138406 O\n",
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{
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"id": "mp-768847",
"created_at": "2022-09-04T14:40:13.151214Z",
"structure_string": "Na10 Li2 Ni4 P4 C4 O28\n1.0\n0.191566 5.171517 6.709526\n-0.191589 -5.171589 6.709577\n8.581503 -5.105476 0.000015\nNa Li Ni P C O\n10 2 4 4 4 28\ndirect\n0.946530 0.803452 0.915804 Na\n0.446537 0.303439 0.915780 Na\n0.266362 0.742506 0.267000 Na\n0.766426 0.242447 0.266970 Na\n0.507457 0.983580 0.266993 Na\n0.007513 0.483571 0.266967 Na\n0.986919 0.520588 0.728400 Na\n0.486887 0.020669 0.728395 Na\n0.229338 0.763085 0.728385 Na\n0.729417 0.263055 0.728386 Na\n0.563952 0.686020 0.104608 Li\n0.063924 0.186036 0.104552 Li\n0.935365 0.814584 0.343352 Ni\n0.435394 0.314695 0.343259 Ni\n0.058235 0.191710 0.651058 Ni\n0.558399 0.691856 0.651113 Ni\n0.689838 0.560156 0.411321 P\n0.189811 0.060194 0.411292 P\n0.803272 0.946755 0.582399 P\n0.303300 0.446777 0.582405 P\n0.762915 0.987049 0.060545 C\n0.262901 0.487061 0.060494 C\n0.746209 0.503769 0.946358 C\n0.246231 0.003783 0.946382 C\n0.358145 0.891756 0.082033 O\n0.858177 0.391772 0.081985 O\n0.905610 0.844360 0.118655 O\n0.405599 0.344379 0.118593 O\n0.710071 0.039874 0.155852 O\n0.210103 0.539885 0.155826 O\n0.658213 0.091765 0.429912 O\n0.158200 0.591781 0.429920 O\n0.559407 0.690551 0.448289 O\n0.059419 0.190623 0.448255 O\n0.935694 0.814212 0.548002 O\n0.435707 0.314344 0.547898 O\n0.836119 0.413915 0.563168 O\n0.336069 0.913950 0.563184 O\n0.769252 0.480773 0.828169 O\n0.269280 0.980791 0.828196 O\n0.611333 0.638658 0.923244 O\n0.111351 0.138692 0.923261 O\n0.177277 0.572668 0.915271 O\n0.677333 0.072638 0.915310 O\n0.583769 0.483051 0.308596 O\n0.083679 0.983141 0.308570 O\n0.766913 0.666239 0.308583 O\n0.266851 0.166255 0.308512 O\n0.722870 0.841473 0.682166 O\n0.222993 0.341279 0.682161 O\n0.908757 0.027119 0.682082 O\n0.408681 0.527215 0.682087 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-P",
"density": 2.9968404607031496,
"density_atomic": 0.08543345166360115,
"volume": 608.6608815098894,
"volume_molar": 7.048925968381222,
"formula_full": "Na10 Li2 Ni4 P4 C4 O28",
"formula_reduced": "Na5LiNi2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -353.52836555,
"energy_per_atom": -6.798622414423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.12836555,
"band_gap": 3.5650000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.361000Z",
"spacegroup": 6
}
]
}