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{
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"results": [
{
"id": "mp-677121",
"created_at": "2022-09-04T14:46:10.529151Z",
"structure_string": "K1 Ba1 Al3 Si5 O16\n1.0\n7.308029 0.000000 0.000000\n-1.873012 7.665640 0.000000\n-1.890554 -3.679631 6.765782\nK Ba Al Si O\n1 1 3 5 16\ndirect\n0.874409 0.713901 0.721707 K\n0.140662 0.273760 0.288722 Ba\n0.649863 0.177221 0.412131 Al\n0.223410 0.824155 0.193450 Al\n0.221415 0.193995 0.823921 Al\n0.774600 0.176910 0.809213 Si\n0.770260 0.802706 0.165293 Si\n0.653061 0.410246 0.175299 Si\n0.345696 0.589446 0.824263 Si\n0.347977 0.828167 0.590806 Si\n0.991708 0.148216 0.867942 O\n0.984194 0.847124 0.133010 O\n0.764378 0.308897 0.025743 O\n0.768794 0.016468 0.304538 O\n0.729965 0.381002 0.368143 O\n0.751697 0.281976 0.671945 O\n0.740196 0.652616 0.261090 O\n0.386702 0.072387 0.313403 O\n0.407340 0.316495 0.066723 O\n0.592928 0.688762 0.942208 O\n0.595643 0.952328 0.697115 O\n0.259399 0.347534 0.713192 O\n0.266406 0.717268 0.350658 O\n0.305226 0.635414 0.634357 O\n0.225207 0.961363 0.682782 O\n0.228862 0.681640 0.962349 O\n",
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],
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"volume": 379.02397510297266,
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"formula_full": "K1 Ba1 Al3 Si5 O16",
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},
{
"id": "mp-1019529",
"created_at": "2022-09-04T14:41:52.817735Z",
"structure_string": "Ba8 Al10 B12 O41\n1.0\n9.353635 0.000000 0.000000\n2.065441 9.715460 0.000000\n3.148835 2.059133 10.585586\nBa Al B O\n8 10 12 41\ndirect\n0.777621 0.948024 0.855277 Ba\n0.222379 0.051976 0.144723 Ba\n0.804261 0.424790 0.848997 Ba\n0.195739 0.575210 0.151003 Ba\n0.790453 0.571646 0.446051 Ba\n0.209547 0.428354 0.553949 Ba\n0.210670 0.943898 0.557502 Ba\n0.789330 0.056102 0.442498 Ba\n0.583344 0.289398 0.704529 Al\n0.416656 0.710602 0.295471 Al\n0.452029 0.339637 0.992904 Al\n0.547971 0.660363 0.007096 Al\n0.103044 0.135016 0.813746 Al\n0.896956 0.864984 0.186254 Al\n0.131018 0.637580 0.795338 Al\n0.868982 0.362420 0.204662 Al\n0.579662 0.792411 0.707059 Al\n0.420338 0.207589 0.292941 Al\n0.903007 0.215791 0.646172 B\n0.096993 0.784209 0.353828 B\n0.431338 0.075077 0.666666 B\n0.568662 0.924923 0.333334 B\n0.439474 0.576465 0.663051 B\n0.560526 0.423535 0.336949 B\n0.180594 0.349959 0.908623 B\n0.819406 0.650041 0.091377 B\n0.118527 0.842533 0.939767 B\n0.881473 0.157467 0.060233 B\n0.900589 0.715876 0.656737 B\n0.099411 0.284124 0.343263 B\n0.922291 0.085628 0.620777 O\n0.077709 0.914372 0.379223 O\n0.774629 0.315376 0.630060 O\n0.225371 0.684624 0.369940 O\n0.003870 0.252979 0.699844 O\n0.996130 0.747021 0.300156 O\n0.465125 0.939304 0.642199 O\n0.534875 0.060696 0.357801 O\n0.286053 0.143634 0.680469 O\n0.713947 0.856366 0.319531 O\n0.552402 0.137041 0.665970 O\n0.447598 0.862959 0.334030 O\n0.463255 0.438945 0.647631 O\n0.536745 0.561055 0.352369 O\n0.295607 0.652173 0.670171 O\n0.704393 0.347827 0.329829 O\n0.558628 0.637532 0.663962 O\n0.441372 0.362468 0.336038 O\n0.174597 0.211983 0.911579 O\n0.825403 0.788017 0.088421 O\n0.104611 0.458381 0.833432 O\n0.895389 0.541619 0.166568 O\n0.259914 0.382735 0.981292 O\n0.740086 0.617265 0.018708 O\n0.139392 0.703906 0.923626 O\n0.860608 0.296094 0.076374 O\n0.096697 0.864154 0.060872 O\n0.903303 0.135846 0.939128 O\n0.119284 0.947508 0.833757 O\n0.880716 0.052492 0.166243 O\n0.983864 0.748708 0.730327 O\n0.016136 0.251292 0.269673 O\n0.936349 0.592979 0.616252 O\n0.063651 0.407021 0.383748 O\n0.773446 0.814221 0.636214 O\n0.226554 0.185779 0.363786 O\n0.573722 0.268740 0.864993 O\n0.426278 0.731260 0.135007 O\n0.439884 0.215329 0.133640 O\n0.560116 0.784671 0.866360 O\n0.500000 0.500000 0.000000 O\n",
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],
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"density": 3.7184683237829623,
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"formula_full": "Ba8 Al10 B12 O41",
"formula_reduced": "Ba8Al10B12O41",
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"energy": -566.4319305800001,
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"updated_at": "2021-11-28T01:35:34.851000Z",
"spacegroup": 2
},
{
"id": "mp-1182229",
"created_at": "2022-09-04T14:47:45.331979Z",
"structure_string": "Fe24 O32\n1.0\n6.092214 -0.010662 0.009191\n-0.010960 6.091465 -0.005337\n0.021609 -0.011998 16.978581\nFe O\n24 32\ndirect\n0.500232 0.752633 0.503383 Fe\n0.504847 0.752614 0.004568 Fe\n0.997412 0.748943 0.757218 Fe\n0.498184 0.000314 0.693652 Fe\n0.748327 0.999105 0.877089 Fe\n0.251786 0.493509 0.131715 Fe\n0.995535 0.757099 0.252745 Fe\n0.755582 0.004740 0.376658 Fe\n0.247064 0.999732 0.881205 Fe\n0.244206 0.004302 0.375838 Fe\n0.998145 0.001056 0.569233 Fe\n0.493695 0.500113 0.817387 Fe\n0.501553 0.996693 0.190833 Fe\n0.244825 0.502451 0.630345 Fe\n0.501183 0.503086 0.314052 Fe\n0.000152 0.500653 0.444164 Fe\n0.498221 0.249485 0.504003 Fe\n0.506067 0.245825 0.004929 Fe\n0.006449 0.498365 0.944815 Fe\n0.751561 0.497426 0.129422 Fe\n0.998925 0.253125 0.253951 Fe\n0.998455 0.251010 0.756812 Fe\n0.752447 0.501146 0.631354 Fe\n0.995018 0.997457 0.070997 Fe\n0.490887 0.241859 0.884778 O\n0.272402 0.496573 0.009966 O\n0.274542 0.000477 0.496381 O\n0.497148 0.264223 0.625041 O\n0.499912 0.766249 0.380021 O\n0.245832 0.502546 0.748783 O\n0.990975 0.285753 0.131857 O\n0.722362 0.000241 0.001155 O\n0.770707 0.995343 0.258197 O\n0.752172 0.997411 0.756189 O\n0.016147 0.757326 0.883098 O\n0.279397 0.502089 0.509235 O\n0.498781 0.736774 0.624824 O\n0.278240 0.997367 0.001344 O\n0.240486 0.504015 0.251011 O\n0.510206 0.717180 0.123889 O\n0.492062 0.753627 0.885889 O\n0.999493 0.225371 0.375422 O\n0.719442 0.499602 0.509639 O\n0.248812 0.999329 0.761802 O\n0.000325 0.775047 0.373264 O\n0.505357 0.275985 0.124323 O\n0.747052 0.499927 0.750325 O\n0.723294 0.001498 0.496835 O\n0.500026 0.237670 0.379525 O\n0.737346 0.496971 0.010081 O\n0.997416 0.716959 0.134741 O\n0.760056 0.505295 0.248066 O\n0.998966 0.280267 0.630261 O\n0.227717 0.994901 0.256648 O\n0.998265 0.722861 0.629229 O\n0.014302 0.238382 0.881809 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Fe-O",
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"volume": 630.0801905082035,
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"formula_full": "Fe24 O32",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -446.76356682,
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"updated_at": "2021-11-28T01:38:20.810000Z",
"spacegroup": 6
},
{
"id": "mp-774895",
"created_at": "2022-09-04T14:45:22.166243Z",
"structure_string": "Li8 Mg8 W12 O48\n1.0\n5.211464 0.000000 0.000000\n0.000000 10.664403 0.000000\n0.000000 10.578741 17.902579\nLi Mg W O\n8 8 12 48\ndirect\n0.003353 0.547026 0.699204 Li\n0.003242 0.547103 0.029845 Li\n0.996758 0.547103 0.529845 Li\n0.996647 0.547026 0.199204 Li\n0.644233 0.000053 0.750889 Li\n0.504655 0.451052 0.799027 Li\n0.495345 0.451052 0.299027 Li\n0.355767 0.000053 0.250889 Li\n0.144972 0.001092 0.749688 Mg\n0.002036 0.894331 0.027474 Mg\n0.997964 0.894331 0.527474 Mg\n0.855028 0.001092 0.249688 Mg\n0.502590 0.456199 0.472926 Mg\n0.501955 0.103545 0.472111 Mg\n0.497410 0.456199 0.972926 Mg\n0.498045 0.103545 0.972111 Mg\n0.032568 0.193022 0.057748 W\n0.028241 0.629336 0.343279 W\n0.030744 0.185517 0.342878 W\n0.971759 0.629336 0.843279 W\n0.969256 0.185517 0.842878 W\n0.967432 0.193022 0.557748 W\n0.532151 0.808268 0.441513 W\n0.527677 0.369121 0.157062 W\n0.529658 0.815944 0.157197 W\n0.470342 0.815944 0.657197 W\n0.472323 0.369121 0.657062 W\n0.467849 0.808268 0.941513 W\n0.188883 0.762241 0.624568 O\n0.195967 0.487625 0.626616 O\n0.189819 0.751273 0.003752 O\n0.170778 0.590998 0.784887 O\n0.172218 0.337590 0.786969 O\n0.168220 0.066088 0.926322 O\n0.173548 0.584033 0.924267 O\n0.172746 0.344909 0.536252 O\n0.165837 0.076625 0.536257 O\n0.102076 0.087089 0.294985 O\n0.100040 0.823846 0.294621 O\n0.102478 0.093205 0.156373 O\n0.897522 0.093205 0.656373 O\n0.897924 0.087089 0.794985 O\n0.899960 0.823846 0.794621 O\n0.834163 0.076625 0.036257 O\n0.827254 0.344909 0.036252 O\n0.831780 0.066088 0.426322 O\n0.826452 0.584033 0.424267 O\n0.829222 0.590998 0.284887 O\n0.827782 0.337590 0.286969 O\n0.810181 0.751273 0.503752 O\n0.811117 0.762241 0.124568 O\n0.804033 0.487625 0.126616 O\n0.688364 0.510216 0.875652 O\n0.686210 0.238642 0.875590 O\n0.682246 0.254262 0.495063 O\n0.671492 0.663146 0.714328 O\n0.674935 0.407408 0.715614 O\n0.665130 0.410710 0.573996 O\n0.669626 0.936690 0.573679 O\n0.669554 0.924559 0.963185 O\n0.661052 0.651452 0.961591 O\n0.612737 0.175972 0.205723 O\n0.610594 0.912688 0.205131 O\n0.616871 0.907126 0.343737 O\n0.383129 0.907126 0.843737 O\n0.387263 0.175972 0.705723 O\n0.389406 0.912688 0.705131 O\n0.330446 0.924559 0.463185 O\n0.338948 0.651452 0.461591 O\n0.334870 0.410710 0.073996 O\n0.330374 0.936690 0.073679 O\n0.328508 0.663146 0.214328 O\n0.325065 0.407408 0.215614 O\n0.317754 0.254262 0.995063 O\n0.311636 0.510216 0.375652 O\n0.313790 0.238642 0.375590 O\n",
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"formula_full": "Li8 Mg8 W12 O48",
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"energy": -606.3241412,
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"updated_at": "2021-11-28T01:37:11.225000Z",
"spacegroup": 7
},
{
"id": "mp-559852",
"created_at": "2022-09-04T14:44:26.836982Z",
"structure_string": "Cs2 U2 Ga2 P4 O20\n1.0\n-7.942275 0.000000 0.000000\n-0.967200 -8.591123 0.000000\n3.099739 3.343396 7.870900\nCs U Ga P O\n2 2 2 4 20\ndirect\n0.332808 0.304053 0.484227 Cs\n0.667192 0.695947 0.515773 Cs\n0.785032 0.078504 0.333898 U\n0.214968 0.921496 0.666102 U\n0.754585 0.421929 0.987915 Ga\n0.245415 0.578071 0.012085 Ga\n0.957266 0.325157 0.716111 P\n0.042734 0.674843 0.283889 P\n0.472952 0.263874 0.056297 P\n0.527048 0.736126 0.943703 P\n0.367385 0.992109 0.593668 O\n0.556188 0.227491 0.218262 O\n0.320057 0.136456 0.926822 O\n0.887480 0.540971 0.212531 O\n0.054943 0.845991 0.726552 O\n0.200247 0.645737 0.424005 O\n0.975662 0.852090 0.376096 O\n0.402347 0.448318 0.115834 O\n0.908373 0.323081 0.866312 O\n0.799753 0.354263 0.575995 O\n0.679943 0.863544 0.073178 O\n0.024338 0.147910 0.623904 O\n0.945057 0.154009 0.273448 O\n0.443812 0.772509 0.781738 O\n0.091627 0.676919 0.133688 O\n0.617468 0.255709 0.972548 O\n0.382532 0.744291 0.027452 O\n0.112520 0.459029 0.787469 O\n0.597653 0.551682 0.884166 O\n0.632615 0.007891 0.406332 O\n",
"nsites": 30,
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],
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"formula_full": "Cs2 U2 Ga2 P4 O20",
"formula_reduced": "CsUGa(PO5)2",
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"energy": -239.33931408,
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},
{
"id": "mp-684745",
"created_at": "2022-09-04T14:41:11.974433Z",
"structure_string": "Cs2 Ti2 Nb2 O8 F4\n1.0\n5.248531 5.202359 0.000000\n-5.248531 5.202359 0.000000\n0.000000 5.131233 5.419580\nCs Ti Nb O F\n2 2 2 8 4\ndirect\n0.871136 0.128864 0.500000 Cs\n0.127919 0.872081 0.000000 Cs\n0.008917 0.494829 0.738374 Ti\n0.505171 0.991083 0.261626 Ti\n0.504630 0.520765 0.734140 Nb\n0.479235 0.495370 0.265860 Nb\n0.175958 0.431090 0.508504 O\n0.189591 0.445165 0.858446 O\n0.554835 0.810409 0.141554 O\n0.436973 0.563027 0.000000 O\n0.565616 0.434384 0.500000 O\n0.568910 0.824042 0.491496 O\n0.450064 0.193829 0.348531 O\n0.806171 0.549936 0.651469 O\n0.183416 0.816584 0.500000 F\n0.428456 0.173773 0.005791 F\n0.826227 0.571544 0.994209 F\n0.816776 0.183224 0.000000 F\n",
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{
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"density_atomic": 0.07362002612239175,
"volume": 488.997381502565,
"volume_molar": 8.180030729666298,
"formula_full": "Ca8 Ti2 Mn6 O20",
"formula_reduced": "Ca4TiMn3O10",
"formula_anonymous": "AB3C4D10",
"energy": -287.21615572,
"energy_per_atom": -7.978226547777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.46815572,
"band_gap": 0.0181,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9991365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.690000Z",
"spacegroup": 1
}
]
}