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{
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"results": [
{
"id": "mp-530336",
"created_at": "2022-09-04T14:45:14.037282Z",
"structure_string": "Li9 Mn22 O48\n1.0\n2.938581 5.100774 0.000000\n-2.938581 5.100774 0.000000\n0.000000 0.580765 28.716293\nLi Mn O\n9 22 48\ndirect\n0.839526 0.839526 0.977401 Li\n0.499617 0.499617 0.816179 Li\n0.172509 0.172509 0.644016 Li\n0.827325 0.827325 0.855851 Li\n0.834078 0.834078 0.482179 Li\n0.500203 0.500203 0.683703 Li\n0.160063 0.160063 0.522603 Li\n0.495816 0.495816 0.187633 Li\n0.168013 0.168013 0.017577 Li\n0.500928 0.500928 0.997518 Mn\n0.333440 0.833562 0.916702 Mn\n0.999895 0.999895 0.749893 Mn\n0.833562 0.333440 0.916702 Mn\n0.166431 0.166431 0.835828 Mn\n0.999922 0.499873 0.749905 Mn\n0.499873 0.999922 0.749905 Mn\n0.833239 0.833239 0.663987 Mn\n0.666487 0.166014 0.583125 Mn\n0.166014 0.666487 0.583125 Mn\n0.500047 0.500047 0.502517 Mn\n0.999529 0.999529 0.250849 Mn\n0.334022 0.833363 0.416475 Mn\n0.833363 0.334022 0.416475 Mn\n0.171126 0.171126 0.333333 Mn\n0.334392 0.334392 0.416296 Mn\n0.999849 0.498365 0.250602 Mn\n0.498365 0.999849 0.250602 Mn\n0.829027 0.829027 0.166098 Mn\n0.667110 0.166491 0.083237 Mn\n0.166491 0.667110 0.083237 Mn\n0.666593 0.666593 0.083418 Mn\n0.677200 0.208612 0.962167 O\n0.208612 0.677200 0.962167 O\n0.514999 0.514999 0.883023 O\n0.653033 0.653033 0.955564 O\n0.014044 0.014044 0.877776 O\n0.312289 0.866870 0.787964 O\n0.458375 0.989858 0.871281 O\n0.151860 0.151860 0.950484 O\n0.866870 0.312289 0.787964 O\n0.164011 0.164011 0.714260 O\n0.989858 0.458375 0.871281 O\n0.313229 0.313229 0.788962 O\n0.009802 0.541354 0.628461 O\n0.686567 0.686567 0.710820 O\n0.541354 0.009802 0.628461 O\n0.835782 0.835782 0.785521 O\n0.132862 0.687501 0.711804 O\n0.848106 0.848106 0.549270 O\n0.985688 0.985688 0.622014 O\n0.687501 0.132862 0.711804 O\n0.347149 0.347149 0.544004 O\n0.646789 0.200913 0.454535 O\n0.200913 0.646789 0.454535 O\n0.791830 0.323118 0.537783 O\n0.502935 0.502935 0.382854 O\n0.484512 0.484512 0.616834 O\n0.647245 0.647245 0.455588 O\n0.323118 0.791830 0.537783 O\n0.328982 0.877585 0.292995 O\n0.023558 0.023558 0.378394 O\n0.461661 0.022063 0.378497 O\n0.166204 0.166204 0.217489 O\n0.877585 0.328982 0.292995 O\n0.165696 0.165696 0.451439 O\n0.316469 0.316469 0.287927 O\n0.022063 0.461661 0.378497 O\n0.975985 0.539170 0.122299 O\n0.681229 0.681229 0.211622 O\n0.539170 0.975985 0.122299 O\n0.125803 0.671654 0.207278 O\n0.832231 0.832231 0.283050 O\n0.830334 0.830334 0.047619 O\n0.975938 0.975938 0.122034 O\n0.671654 0.125803 0.207278 O\n0.354046 0.354046 0.044456 O\n0.800274 0.355758 0.045287 O\n0.502049 0.502049 0.118826 O\n0.355758 0.800274 0.045287 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9332417865600524,
"density_atomic": 0.09176878289277327,
"volume": 860.859188819221,
"volume_molar": 6.562297733681984,
"formula_full": "Li9 Mn22 O48",
"formula_reduced": "Li9Mn22O48",
"formula_anonymous": "A9B22C48",
"energy": -607.88231564,
"energy_per_atom": -7.694712856202532,
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"energy_uncorrected": -538.21031564,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.043000Z",
"spacegroup": 8
},
{
"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",
"nsites": 71,
"nelements": 4,
"elements": [
"Ba",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Ba-O",
"density": 3.7184683237829623,
"density_atomic": 0.07380735756486305,
"volume": 961.963716660688,
"volume_molar": 8.159268884145662,
"formula_full": "Ba8 Al10 B12 O41",
"formula_reduced": "Ba8Al10B12O41",
"formula_anonymous": "A8B10C12D41",
"energy": -566.4319305800001,
"energy_per_atom": -7.9779145152112685,
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"band_gap": 4.3919,
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"updated_at": "2021-11-28T01:35:34.851000Z",
"spacegroup": 2
},
{
"id": "mp-686614",
"created_at": "2022-09-04T14:40:57.209481Z",
"structure_string": "Ta1 Ti9 Al3 Zn23 O48\n1.0\n5.986672 0.000000 0.000000\n-2.985502 5.267187 0.000000\n-0.023468 -0.484126 29.682602\nTa Ti Al Zn O\n1 9 3 23 48\ndirect\n0.500977 0.001630 0.438468 Ta\n0.659664 0.316494 0.016816 Ti\n0.827195 0.654962 0.099162 Ti\n0.991596 0.982986 0.183711 Ti\n0.161011 0.321950 0.266365 Ti\n0.325537 0.651256 0.350862 Ti\n0.675187 0.352719 0.525819 Ti\n0.165566 0.830657 0.771465 Ti\n0.997575 0.007142 0.686283 Ti\n0.338047 0.661195 0.856400 Ti\n0.836358 0.669044 0.607012 Al\n0.167752 0.333554 0.770814 Al\n0.497447 0.999341 0.935809 Al\n0.993724 0.987733 0.001657 Zn\n0.324657 0.648758 0.168754 Zn\n0.345044 0.689987 0.035977 Zn\n0.334748 0.168826 0.104085 Zn\n0.833909 0.168711 0.104154 Zn\n0.658244 0.315888 0.333568 Zn\n0.677175 0.354925 0.205369 Zn\n0.668427 0.835536 0.270780 Zn\n0.167024 0.835449 0.270781 Zn\n0.987562 0.975320 0.506218 Zn\n0.009835 0.020215 0.372378 Zn\n0.000054 0.500351 0.437662 Zn\n0.500366 0.500389 0.437602 Zn\n0.325118 0.660443 0.669085 Zn\n0.339584 0.678984 0.542448 Zn\n0.333805 0.160840 0.605454 Zn\n0.830798 0.164007 0.604715 Zn\n0.677829 0.341479 0.705454 Zn\n0.666291 0.832565 0.770916 Zn\n0.008511 0.005933 0.872970 Zn\n0.998716 0.504272 0.937233 Zn\n0.653226 0.325571 0.836760 Zn\n0.502020 0.500853 0.938130 Zn\n0.521860 0.043933 0.060962 O\n0.679394 0.358894 0.139466 O\n0.527770 0.508040 0.061788 O\n0.979989 0.507384 0.061716 O\n0.689561 0.829006 0.147020 O\n0.855680 0.711643 0.228069 O\n0.012422 0.025152 0.306455 O\n0.139211 0.828669 0.147078 O\n0.862253 0.175653 0.228927 O\n0.989664 0.979308 0.069313 O\n0.146471 0.292676 0.148233 O\n0.313309 0.175225 0.228964 O\n0.023908 0.495899 0.313654 O\n0.189231 0.378806 0.395055 O\n0.342989 0.685968 0.474888 O\n0.323032 0.645820 0.236063 O\n0.194767 0.840316 0.395988 O\n0.471605 0.495427 0.313708 O\n0.645425 0.839998 0.396022 O\n0.479262 0.958284 0.314719 O\n0.520247 0.041287 0.558649 O\n0.351511 0.160482 0.479727 O\n0.680765 0.357258 0.638655 O\n0.656427 0.312892 0.400704 O\n0.536018 0.511650 0.563754 O\n0.808708 0.160007 0.479659 O\n0.975826 0.510960 0.563461 O\n0.810609 0.621093 0.480405 O\n0.868800 0.700088 0.730219 O\n0.693222 0.825959 0.648392 O\n0.023188 0.021426 0.804843 O\n0.985438 0.974073 0.572353 O\n0.133749 0.828494 0.646766 O\n0.869450 0.165803 0.730949 O\n0.152195 0.298165 0.650814 O\n0.307609 0.151537 0.732408 O\n0.024492 0.516247 0.808994 O\n0.181219 0.368154 0.890758 O\n0.347967 0.693072 0.969440 O\n0.310300 0.645159 0.736755 O\n0.463388 0.501492 0.810662 O\n0.200825 0.838690 0.894816 O\n0.465376 0.968164 0.811185 O\n0.641123 0.841026 0.893334 O\n0.357373 0.157229 0.978573 O\n0.798792 0.156661 0.978302 O\n0.652708 0.309157 0.903241 O\n0.814292 0.627711 0.982956 O\n",
"nsites": 84,
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"elements": [
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"O"
],
"chemical_system": "Al-O-Ta-Ti-Zn",
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"density_atomic": 0.08974558965961761,
"volume": 935.9791419120518,
"volume_molar": 6.710235882164752,
"formula_full": "Ta1 Ti9 Al3 Zn23 O48",
"formula_reduced": "TaTi9Al3Zn23O48",
"formula_anonymous": "AB3C9D23E48",
"energy": -571.24777031,
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{
"id": "mp-541338",
"created_at": "2022-09-04T14:43:21.552869Z",
"structure_string": "Al12 P12 O48\n1.0\n6.430745 6.950229 0.000000\n-6.430745 6.950229 0.000000\n0.000000 0.079728 18.785864\nAl P O\n12 12 48\ndirect\n0.928021 0.850333 0.334076 Al\n0.149667 0.071979 0.165924 Al\n0.071979 0.149667 0.665924 Al\n0.850333 0.928021 0.834076 Al\n0.656848 0.108964 0.561628 Al\n0.891036 0.343152 0.938372 Al\n0.343152 0.891036 0.438372 Al\n0.108964 0.656848 0.061628 Al\n0.133683 0.324491 0.449708 Al\n0.675509 0.866317 0.050292 Al\n0.866317 0.675509 0.550292 Al\n0.324491 0.133683 0.949708 Al\n0.673943 0.867815 0.445947 P\n0.132185 0.326057 0.054053 P\n0.326057 0.132185 0.554053 P\n0.867815 0.673943 0.945947 P\n0.880859 0.341207 0.562676 P\n0.658793 0.119141 0.937324 P\n0.119141 0.658793 0.437324 P\n0.341207 0.880859 0.062676 P\n0.148501 0.084699 0.334506 P\n0.915301 0.851499 0.165494 P\n0.851499 0.915301 0.665494 P\n0.084699 0.148501 0.834506 P\n0.127012 0.230772 0.369853 O\n0.769228 0.872988 0.130147 O\n0.872988 0.769228 0.630147 O\n0.230772 0.127012 0.869853 O\n0.973765 0.311943 0.495982 O\n0.688057 0.026235 0.004018 O\n0.026235 0.688057 0.504018 O\n0.311943 0.973765 0.995982 O\n0.745749 0.263174 0.555108 O\n0.736826 0.254251 0.944892 O\n0.254251 0.736826 0.444892 O\n0.263174 0.745749 0.055108 O\n0.679048 0.013582 0.481871 O\n0.986418 0.320952 0.018129 O\n0.320952 0.986418 0.518129 O\n0.013582 0.679048 0.981871 O\n0.766694 0.864793 0.378997 O\n0.135207 0.233306 0.121003 O\n0.233306 0.135207 0.621003 O\n0.864793 0.766694 0.878997 O\n0.012036 0.007792 0.344358 O\n0.992208 0.987964 0.155642 O\n0.987964 0.992208 0.655642 O\n0.007792 0.012036 0.844358 O\n0.275377 0.997191 0.367926 O\n0.002809 0.724623 0.132074 O\n0.724623 0.002809 0.632074 O\n0.997191 0.275377 0.867926 O\n0.162026 0.500138 0.430289 O\n0.499862 0.837974 0.069711 O\n0.837974 0.499862 0.569711 O\n0.500138 0.162026 0.930289 O\n0.894328 0.819509 0.244629 O\n0.180491 0.105672 0.255371 O\n0.105672 0.180491 0.755371 O\n0.819509 0.894328 0.744629 O\n0.477645 0.156346 0.576798 O\n0.843654 0.522355 0.923202 O\n0.522355 0.843654 0.423202 O\n0.156346 0.477645 0.076798 O\n0.962390 0.290602 0.630223 O\n0.709398 0.037610 0.869777 O\n0.037610 0.709398 0.369777 O\n0.290602 0.962390 0.130223 O\n0.273831 0.251346 0.502252 O\n0.748654 0.726169 0.997748 O\n0.726169 0.748654 0.497748 O\n0.251346 0.273831 0.002252 O\n",
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"P",
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"volume": 1679.2740333949048,
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"formula_full": "Al12 P12 O48",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 15
},
{
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