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{
"id": "mp-1229261",
"created_at": "2022-09-04T14:46:10.679415Z",
"structure_string": "Ca17 Ni19 P24 O96\n1.0\n0.037725 -10.089050 -0.005864\n-11.308641 -5.000737 1.991126\n-0.001200 -0.009851 -17.150282\nCa Ni P O\n17 19 24 96\ndirect\n0.112047 0.679425 0.068576 Ca\n0.791658 0.318590 0.432980 Ca\n0.887954 0.321480 0.931875 Ca\n0.206366 0.679603 0.564077 Ca\n0.510060 0.823024 0.891758 Ca\n0.333328 0.174811 0.607669 Ca\n0.489562 0.176524 0.108157 Ca\n0.665082 0.824013 0.391927 Ca\n0.103718 0.999013 0.252638 Ca\n0.896287 0.999197 0.748941 Ca\n0.536664 0.624523 0.066994 Ca\n0.162009 0.379581 0.434241 Ca\n0.461417 0.376604 0.933925 Ca\n0.838573 0.624492 0.565071 Ca\n0.039950 0.128836 0.088836 Ca\n0.829603 0.130678 0.589485 Ca\n0.960487 0.870656 0.911273 Ca\n0.145308 0.473256 0.226303 Ni\n0.617593 0.526787 0.275085 Ni\n0.854489 0.528612 0.774756 Ni\n0.383483 0.473060 0.725179 Ni\n0.674036 0.835047 0.048819 Ni\n0.508545 0.162973 0.450649 Ni\n0.325879 0.164957 0.951183 Ni\n0.490422 0.833432 0.548562 Ni\n0.577019 0.000259 0.251655 Ni\n0.420081 0.000271 0.750477 Ni\n0.733896 0.216040 0.236985 Ni\n0.949823 0.784605 0.264835 Ni\n0.266054 0.783388 0.759869 Ni\n0.049530 0.215776 0.735353 Ni\n0.894199 0.472443 0.131564 Ni\n0.366801 0.529787 0.369053 Ni\n0.106234 0.527716 0.868611 Ni\n0.634521 0.471893 0.631111 Ni\n0.173345 0.865822 0.405933 Ni\n0.696799 0.366272 0.100086 P\n0.063832 0.640697 0.400051 P\n0.302808 0.634339 0.900010 P\n0.936683 0.367559 0.600074 P\n0.349864 0.994421 0.404594 P\n0.353795 0.997837 0.097945 P\n0.646401 0.998411 0.597348 P\n0.646149 0.001898 0.902509 P\n0.818530 0.611520 0.976028 P\n0.429417 0.388588 0.523612 P\n0.181401 0.388625 0.024398 P\n0.571738 0.610138 0.476175 P\n0.280333 0.679545 0.228680 P\n0.958641 0.322714 0.275336 P\n0.719405 0.322892 0.775078 P\n0.042317 0.677012 0.724874 P\n0.716525 0.720847 0.213508 P\n0.436577 0.279836 0.286926 P\n0.283375 0.279265 0.786391 P\n0.563322 0.720510 0.713374 P\n0.833174 0.052267 0.379464 P\n0.884015 0.947020 0.123111 P\n0.169824 0.945536 0.614461 P\n0.116336 0.052717 0.876508 P\n0.874491 0.635054 0.187439 O\n0.508046 0.366986 0.313028 O\n0.125806 0.365577 0.812700 O\n0.491806 0.633136 0.687668 O\n0.824116 0.512435 0.021927 O\n0.335875 0.488063 0.478070 O\n0.176041 0.487617 0.978465 O\n0.665818 0.511037 0.521462 O\n0.625836 0.750947 0.141712 O\n0.375847 0.248712 0.358541 O\n0.374290 0.248726 0.858126 O\n0.624577 0.750685 0.641720 O\n0.655093 0.686846 0.969279 O\n0.341437 0.311920 0.529845 O\n0.344784 0.313068 0.031087 O\n0.659900 0.686256 0.469111 O\n0.960324 0.932103 0.342381 O\n0.888364 0.065326 0.165953 O\n0.046784 0.062304 0.659142 O\n0.112229 0.934714 0.832342 O\n0.863563 0.311666 0.077381 O\n0.172674 0.701409 0.420438 O\n0.136106 0.688329 0.922845 O\n0.823772 0.312854 0.577717 O\n0.649755 0.282583 0.138076 O\n0.930283 0.717071 0.361641 O\n0.349151 0.717922 0.861475 O\n0.066463 0.283862 0.637711 O\n0.895840 0.550973 0.892948 O\n0.447112 0.448506 0.606796 O\n0.104480 0.449403 0.107570 O\n0.554054 0.550382 0.392926 O\n0.728301 0.837645 0.258445 O\n0.564828 0.163810 0.242369 O\n0.270005 0.163045 0.741530 O\n0.433863 0.836533 0.757300 O\n0.672063 0.486420 0.156830 O\n0.160743 0.519391 0.344789 O\n0.328194 0.513791 0.843530 O\n0.841969 0.487501 0.656660 O\n0.401699 0.878631 0.441244 O\n0.285628 0.112127 0.059094 O\n0.600448 0.112894 0.558632 O\n0.714308 0.887597 0.941236 O\n0.827086 0.148505 0.329874 O\n0.975723 0.847213 0.169475 O\n0.177811 0.844880 0.660843 O\n0.024869 0.153793 0.831290 O\n0.461015 0.969377 0.334773 O\n0.440917 0.029069 0.164933 O\n0.529583 0.029079 0.664859 O\n0.559402 0.970634 0.835365 O\n0.869262 0.098527 0.460579 O\n0.966995 0.911765 0.041988 O\n0.128261 0.910637 0.530736 O\n0.034201 0.086233 0.957786 O\n0.325897 0.680307 0.143138 O\n0.000466 0.328865 0.361781 O\n0.671603 0.328735 0.861546 O\n0.000520 0.670710 0.638595 O\n0.614357 0.401274 0.026835 O\n0.021526 0.606021 0.475222 O\n0.384019 0.600200 0.973917 O\n0.984506 0.402453 0.526630 O\n0.883365 0.694786 0.020501 O\n0.575759 0.306187 0.478627 O\n0.116656 0.305318 0.979900 O\n0.425504 0.690840 0.521666 O\n0.230938 0.802170 0.281709 O\n0.033233 0.198341 0.226787 O\n0.770067 0.198294 0.726608 O\n0.967958 0.801305 0.773515 O\n0.648679 0.678615 0.277028 O\n0.326622 0.321627 0.223566 O\n0.351884 0.321034 0.722847 O\n0.672054 0.679912 0.777457 O\n0.195737 0.014470 0.378137 O\n0.229026 0.971276 0.129350 O\n0.797621 0.971671 0.628094 O\n0.770990 0.028670 0.871507 O\n0.687794 0.035096 0.379357 O\n0.724171 0.960874 0.120410 O\n0.314805 0.962204 0.616763 O\n0.276461 0.038666 0.879383 O\n0.399998 0.585247 0.267127 O\n0.985922 0.414724 0.233699 O\n0.601128 0.413614 0.733123 O\n0.015251 0.585373 0.766909 O\n0.350581 0.099325 0.466429 O\n0.456502 0.895890 0.033853 O\n0.645234 0.896535 0.533123 O\n0.543157 0.103958 0.966447 O\n0.148168 0.641132 0.220577 O\n0.788656 0.360002 0.281032 O\n0.851828 0.361174 0.781065 O\n0.212177 0.639902 0.719109 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P",
"density": 3.4530951259283666,
"density_atomic": 0.07959206315975659,
"volume": 1959.9944241535488,
"volume_molar": 7.566257891710137,
"formula_full": "Ca17 Ni19 P24 O96",
"formula_reduced": "Ca17Ni19(PO4)24",
"formula_anonymous": "A17B19C24D96",
"energy": -1162.62048746,
"energy_per_atom": -7.452695432435898,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1048.38948746,
"band_gap": 3.4379,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.854000Z",
"spacegroup": 1
},
{
"id": "mp-1197618",
"created_at": "2022-09-04T14:45:22.132360Z",
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"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 6.667345368436639,
"density_atomic": 0.07274432728983207,
"volume": 2556.9004062533736,
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"formula_full": "La32 Mo42 O112",
"formula_reduced": "La16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1647.74617056,
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"updated_at": "2021-11-28T01:37:02.880000Z",
"spacegroup": 14
},
{
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