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"updated_at": "2021-11-28T01:39:24.324000Z",
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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",
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{
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"structure_string": "Ca18 Mg18 P24 O96\n1.0\n5.059407 11.574639 0.000000\n-5.059407 11.574639 0.000000\n0.000000 3.007661 17.078139\nCa Mg P O\n18 18 24 96\ndirect\n0.889081 0.794332 0.435325 Ca\n0.956409 0.179356 0.410816 Ca\n0.535737 0.838881 0.566612 Ca\n0.179356 0.956409 0.910816 Ca\n0.110919 0.205668 0.564675 Ca\n0.491566 0.330040 0.608821 Ca\n0.330040 0.491566 0.108821 Ca\n0.161119 0.464263 0.933388 Ca\n0.669960 0.508434 0.891179 Ca\n0.838881 0.535737 0.066612 Ca\n0.820644 0.043591 0.089184 Ca\n0.464263 0.161119 0.433388 Ca\n0.205668 0.110919 0.064675 Ca\n0.102071 0.897929 0.750000 Ca\n0.043591 0.820644 0.589184 Ca\n0.897929 0.102071 0.250000 Ca\n0.508434 0.669960 0.391179 Ca\n0.794332 0.889081 0.935325 Ca\n0.369360 0.104416 0.870019 Mg\n0.041952 0.743392 0.235164 Mg\n0.743392 0.041952 0.735164 Mg\n0.630640 0.895584 0.129981 Mg\n0.958048 0.256608 0.764836 Mg\n0.149116 0.382885 0.724903 Mg\n0.895584 0.630640 0.629981 Mg\n0.509724 0.328837 0.949018 Mg\n0.328837 0.509724 0.449018 Mg\n0.382885 0.149116 0.224903 Mg\n0.104416 0.369360 0.370019 Mg\n0.426380 0.573620 0.250000 Mg\n0.850884 0.617115 0.275097 Mg\n0.490276 0.671163 0.050982 Mg\n0.671163 0.490276 0.550982 Mg\n0.256608 0.958048 0.264836 Mg\n0.573620 0.426380 0.750000 Mg\n0.617115 0.850884 0.775097 Mg\n0.048341 0.278152 0.224092 P\n0.721848 0.951659 0.275908 P\n0.717904 0.558279 0.713529 P\n0.304157 0.064876 0.399580 P\n0.951659 0.721848 0.775908 P\n0.282096 0.441721 0.286471 P\n0.647799 0.355290 0.095778 P\n0.164730 0.888615 0.120778 P\n0.835270 0.111385 0.879222 P\n0.355290 0.647799 0.595778 P\n0.441721 0.282096 0.786471 P\n0.644710 0.352201 0.404222 P\n0.816024 0.572700 0.475203 P\n0.278152 0.048341 0.724092 P\n0.111385 0.835270 0.379222 P\n0.427300 0.183976 0.024797 P\n0.352201 0.644710 0.904222 P\n0.572700 0.816024 0.975203 P\n0.558279 0.717904 0.213529 P\n0.064876 0.304157 0.899580 P\n0.888615 0.164730 0.620778 P\n0.695843 0.935124 0.600420 P\n0.935124 0.695843 0.100420 P\n0.183976 0.427300 0.524797 P\n0.228858 0.795733 0.629036 O\n0.831209 0.023726 0.827637 O\n0.110479 0.956527 0.341686 O\n0.650477 0.062921 0.639341 O\n0.978664 0.223175 0.273003 O\n0.820368 0.863679 0.079621 O\n0.428400 0.733314 0.257132 O\n0.157183 0.331548 0.844102 O\n0.956527 0.110479 0.841686 O\n0.620071 0.625304 0.142787 O\n0.062921 0.650477 0.139341 O\n0.771142 0.204267 0.370964 O\n0.217993 0.146553 0.217626 O\n0.618132 0.982715 0.525715 O\n0.493509 0.872502 0.186371 O\n0.877963 0.426311 0.519878 O\n0.122037 0.573689 0.480122 O\n0.863679 0.820368 0.579621 O\n0.661456 0.826801 0.020529 O\n0.351015 0.331248 0.223764 O\n0.874826 0.025770 0.959605 O\n0.689058 0.270090 0.882681 O\n0.125174 0.974230 0.040395 O\n0.337562 0.348198 0.030010 O\n0.982217 0.602747 0.733936 O\n0.551323 0.470786 0.339130 O\n0.889521 0.043473 0.658314 O\n0.597273 0.291379 0.058439 O\n0.223175 0.978664 0.773003 O\n0.381868 0.017285 0.474285 O\n0.733314 0.428400 0.757132 O\n0.326093 0.002766 0.639156 O\n0.338544 0.173199 0.979471 O\n0.043473 0.889521 0.158314 O\n0.173199 0.338544 0.479471 O\n0.127498 0.506491 0.313629 O\n0.571600 0.266686 0.742868 O\n0.651802 0.662438 0.469990 O\n0.310942 0.729910 0.117319 O\n0.017285 0.381868 0.974285 O\n0.374696 0.379929 0.357213 O\n0.872502 0.493509 0.686371 O\n0.782007 0.853447 0.782374 O\n0.448677 0.529214 0.660870 O\n0.708621 0.402727 0.441561 O\n0.937079 0.349523 0.860659 O\n0.402727 0.708621 0.941561 O\n0.974230 0.125174 0.540395 O\n0.426311 0.877963 0.019878 O\n0.379929 0.374696 0.857213 O\n0.662438 0.651802 0.969990 O\n0.349523 0.937079 0.360659 O\n0.976274 0.168791 0.672363 O\n0.021336 0.776825 0.726997 O\n0.625304 0.620071 0.642787 O\n0.017783 0.397253 0.266064 O\n0.673907 0.997234 0.360844 O\n0.168791 0.976274 0.172363 O\n0.648985 0.668752 0.776236 O\n0.602747 0.982217 0.233936 O\n0.331248 0.351015 0.723764 O\n0.776825 0.021336 0.226997 O\n0.397253 0.017783 0.766064 O\n0.453667 0.652231 0.531840 O\n0.204267 0.771142 0.870964 O\n0.652231 0.453667 0.031840 O\n0.447907 0.107575 0.107375 O\n0.023726 0.831209 0.327637 O\n0.266686 0.571600 0.242868 O\n0.668452 0.842817 0.655898 O\n0.291379 0.597273 0.558439 O\n0.997234 0.673907 0.860844 O\n0.506491 0.127498 0.813629 O\n0.982715 0.618132 0.025715 O\n0.529214 0.448677 0.160870 O\n0.136321 0.179632 0.420379 O\n0.552093 0.892425 0.892625 O\n0.146553 0.217993 0.717626 O\n0.853447 0.782007 0.282374 O\n0.470786 0.551324 0.839130 O\n0.331548 0.157183 0.344102 O\n0.842817 0.668452 0.155898 O\n0.546333 0.347769 0.468160 O\n0.573689 0.122037 0.980122 O\n0.892425 0.552093 0.392625 O\n0.795733 0.228858 0.129036 O\n0.668752 0.648985 0.276236 O\n0.025770 0.874826 0.459605 O\n0.107575 0.447907 0.607375 O\n0.348198 0.337562 0.530010 O\n0.270090 0.689058 0.382681 O\n0.826801 0.661456 0.520529 O\n0.729910 0.310942 0.617319 O\n0.002766 0.326093 0.139156 O\n0.179632 0.136321 0.920379 O\n0.347769 0.546333 0.968160 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
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"Mg",
"P",
"O"
],
"chemical_system": "Ca-Mg-O-P",
"density": 2.854325297043192,
"density_atomic": 0.07799144855400403,
"volume": 2000.2192918878804,
"volume_molar": 7.721539824754066,
"formula_full": "Ca18 Mg18 P24 O96",
"formula_reduced": "Ca3Mg3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -1166.31619738,
"energy_per_atom": -7.4763858806410255,
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"formation_energy": null,
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"band_gap": 5.4999,
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"total_magnetization": 0.387185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.135000Z",
"spacegroup": 15
},
{
"id": "mp-765292",
"created_at": "2022-09-04T14:45:11.047362Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.943629 -8.562616 0.000000\n4.943629 8.562616 0.000000\n0.000000 0.000000 23.360698\nLi Ni P O\n24 24 24 96\ndirect\n0.021648 0.980271 0.696101 Li\n0.028229 0.573987 0.036936 Li\n0.053842 0.461330 0.195037 Li\n0.043650 0.481139 0.849261 Li\n0.407488 0.946158 0.861703 Li\n0.437489 0.956350 0.515928 Li\n0.019729 0.041378 0.029434 Li\n0.041378 0.021648 0.862768 Li\n0.545759 0.971771 0.703602 Li\n0.426013 0.454241 0.370269 Li\n0.518861 0.562511 0.182594 Li\n0.538670 0.592512 0.528370 Li\n0.461330 0.407488 0.028370 Li\n0.481139 0.437489 0.682594 Li\n0.573987 0.545759 0.870269 Li\n0.454241 0.028229 0.203602 Li\n0.958622 0.978352 0.362768 Li\n0.980271 0.958622 0.529434 Li\n0.562511 0.043650 0.015928 Li\n0.592512 0.053842 0.361703 Li\n0.956350 0.518861 0.349261 Li\n0.946158 0.538670 0.695037 Li\n0.971771 0.426013 0.536936 Li\n0.978352 0.019729 0.196101 Li\n0.110067 0.825646 0.271648 Ni\n0.087709 0.761987 0.923108 Ni\n0.127286 0.759474 0.596486 Ni\n0.314726 0.664895 0.755540 Ni\n0.335105 0.649831 0.088874 Ni\n0.350169 0.685274 0.422207 Ni\n0.174354 0.284421 0.604981 Ni\n0.240526 0.367812 0.929820 Ni\n0.238013 0.325722 0.256441 Ni\n0.632188 0.872714 0.263153 Ni\n0.674278 0.912291 0.589774 Ni\n0.284421 0.110067 0.438315 Ni\n0.715579 0.889933 0.938315 Ni\n0.325722 0.087709 0.089774 Ni\n0.367812 0.127286 0.763153 Ni\n0.761987 0.674278 0.756441 Ni\n0.759474 0.632188 0.429820 Ni\n0.825646 0.715579 0.104981 Ni\n0.649831 0.314726 0.922207 Ni\n0.664895 0.350169 0.588874 Ni\n0.685274 0.335105 0.255540 Ni\n0.872714 0.240526 0.096486 Ni\n0.912291 0.238013 0.423108 Ni\n0.889933 0.174354 0.771648 Ni\n0.095018 0.787312 0.790921 P\n0.085165 0.758299 0.466539 P\n0.132668 0.770288 0.138994 P\n0.284023 0.645239 0.293838 P\n0.361217 0.715977 0.960504 P\n0.354761 0.638783 0.627171 P\n0.229712 0.362380 0.472327 P\n0.212688 0.307706 0.124255 P\n0.241701 0.326866 0.799872 P\n0.637620 0.867332 0.805660 P\n0.673134 0.914835 0.133206 P\n0.692294 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O\n0.873100 0.313213 0.248384 O\n0.863652 0.342197 0.806118 O\n0.756447 0.060355 0.309901 O\n0.983028 0.327266 0.023882 O\n0.964892 0.240330 0.692150 O\n0.853990 0.015999 0.428965 O\n0.983322 0.312056 0.344982 O\n0.906633 0.079143 0.968598 O\n0.957663 0.224350 0.585238 O\n",
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"elements": [
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],
"chemical_system": "Li-Ni-O-P",
"density": 3.2363338187302477,
"density_atomic": 0.08494564763270425,
"volume": 1977.7352304901335,
"volume_molar": 7.089404728584899,
"formula_full": "Li24 Ni24 P24 O96",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -1166.58855636,
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"energy_uncorrected": -1039.65255636,
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"total_magnetization": 48.0003134,
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"updated_at": "2021-11-28T01:36:52.735000Z",
"spacegroup": 169
}
]
}