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{
"id": "mp-567832",
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{
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"structure_string": "Li2 Ti12 O24\n1.0\n9.606977 0.000000 0.000000\n0.000000 5.861897 0.000000\n0.000000 1.312241 7.690944\nLi Ti O\n2 12 24\ndirect\n0.036453 0.957941 0.229288 Li\n0.536453 0.042059 0.770712 Li\n0.645545 0.857534 0.424445 Ti\n0.362479 0.636006 0.566335 Ti\n0.366936 0.971217 0.236347 Ti\n0.854710 0.674369 0.086539 Ti\n0.866936 0.028783 0.763653 Ti\n0.862479 0.363994 0.433665 Ti\n0.136804 0.807380 0.900614 Ti\n0.145545 0.142466 0.575555 Ti\n0.136837 0.478091 0.237967 Ti\n0.636804 0.192620 0.099386 Ti\n0.636837 0.521909 0.762033 Ti\n0.354710 0.325631 0.913461 Ti\n0.771831 0.054548 0.527814 O\n0.534444 0.795114 0.648682 O\n0.271831 0.945452 0.472186 O\n0.726023 0.551757 0.525334 O\n0.728922 0.883655 0.191924 O\n0.464433 0.038176 0.012464 O\n0.465749 0.701827 0.350943 O\n0.964433 0.961824 0.987536 O\n0.964766 0.637643 0.312331 O\n0.965749 0.298173 0.649057 O\n0.226023 0.448243 0.474666 O\n0.216511 0.793545 0.146513 O\n0.771695 0.718979 0.855541 O\n0.775437 0.378454 0.193074 O\n0.035074 0.533900 0.016800 O\n0.035851 0.871872 0.685715 O\n0.034444 0.204886 0.351318 O\n0.535074 0.466100 0.983200 O\n0.535851 0.128128 0.314285 O\n0.271695 0.281021 0.144459 O\n0.275437 0.621546 0.806926 O\n0.716511 0.206455 0.853487 O\n0.464766 0.362357 0.687669 O\n0.228922 0.116345 0.808076 O\n",
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{
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"structure_string": "Ho1 Tl3 Te6\n1.0\n-6.493677 -11.247379 0.000000\n-5.879369 10.892708 0.000000\n0.000000 0.000000 -69.920668\nHo Tl Te\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n-0.000000 0.500000 0.000000 Tl\n0.000000 0.000000 0.765959 Te\n0.000000 0.000000 0.234041 Te\n0.765490 0.761416 -0.000000 Te\n0.234510 0.238584 -0.000000 Te\n0.004074 0.238584 -0.000000 Te\n0.995926 0.761416 0.000000 Te\n",
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{
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{
"id": "mp-1197733",
"created_at": "2022-09-04T14:48:07.731031Z",
"structure_string": "Mg4 S8 O36\n1.0\n0.000000 0.000000 6.761775\n8.274607 0.000000 0.000000\n0.000000 12.573329 0.000000\nMg S O\n4 8 36\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.685544 0.615604 0.250000 S\n0.814456 0.115604 0.250000 S\n0.314456 0.384396 0.750000 S\n0.185544 0.884396 0.750000 S\n0.059000 0.502457 0.250000 S\n0.441000 0.002457 0.250000 S\n0.941000 0.497543 0.750000 S\n0.559000 0.997543 0.750000 S\n0.028147 0.417124 0.150561 O\n0.471853 0.917124 0.349439 O\n0.971853 0.582876 0.650561 O\n0.528147 0.082876 0.849439 O\n0.971853 0.582876 0.849439 O\n0.528147 0.082876 0.650561 O\n0.028147 0.417124 0.349439 O\n0.471853 0.917124 0.150561 O\n0.199799 0.634004 0.250000 O\n0.300201 0.134004 0.250000 O\n0.800201 0.365996 0.750000 O\n0.699799 0.865996 0.750000 O\n0.348395 0.282487 0.053805 O\n0.151605 0.782487 0.446195 O\n0.651605 0.717513 0.553805 O\n0.848395 0.217513 0.946195 O\n0.651605 0.717513 0.946195 O\n0.848395 0.217513 0.553805 O\n0.348395 0.282487 0.446195 O\n0.151605 0.782487 0.053805 O\n0.605168 0.539019 0.151656 O\n0.894832 0.039019 0.348344 O\n0.394832 0.460981 0.651656 O\n0.105168 0.960981 0.848344 O\n0.394832 0.460981 0.848344 O\n0.105168 0.960981 0.651656 O\n0.605168 0.539019 0.348344 O\n0.894832 0.039019 0.151656 O\n0.745844 0.310666 0.005233 O\n0.754156 0.810666 0.494767 O\n0.254156 0.689334 0.505233 O\n0.245844 0.189334 0.994767 O\n0.254156 0.689334 0.994767 O\n0.245844 0.189334 0.505233 O\n0.745844 0.310666 0.494767 O\n0.754156 0.810666 0.005233 O\n",
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{
"id": "mp-1101135",
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"structure_string": "Ti4 In6 Br18\n1.0\n3.759183 -6.511096 0.000000\n3.759183 6.511096 0.000000\n0.000000 0.000000 18.448105\nTi In Br\n4 6 18\ndirect\n0.666667 0.333333 0.162267 Ti\n0.333333 0.666667 0.834720 Ti\n0.333333 0.666667 0.662267 Ti\n0.666667 0.333333 0.334720 Ti\n0.666667 0.333333 0.951954 In\n0.333333 0.666667 0.053270 In\n0.333333 0.666667 0.451954 In\n0.666667 0.333333 0.553270 In\n0.000000 0.000000 0.773529 In\n0.000000 0.000000 0.273529 In\n0.494321 0.988642 0.749089 Br\n0.494321 0.505679 0.749089 Br\n0.011358 0.505679 0.749089 Br\n0.505679 0.011358 0.249089 Br\n0.505679 0.494321 0.249089 Br\n0.988642 0.494321 0.249089 Br\n0.826858 0.653715 0.085460 Br\n0.826858 0.173142 0.085460 Br\n0.346285 0.173142 0.085460 Br\n0.171951 0.343901 0.912520 Br\n0.171951 0.828049 0.912520 Br\n0.656099 0.828049 0.912520 Br\n0.173142 0.346285 0.585460 Br\n0.173142 0.826858 0.585460 Br\n0.653715 0.826858 0.585460 Br\n0.828049 0.656099 0.412520 Br\n0.828049 0.171951 0.412520 Br\n0.343901 0.171951 0.412520 Br\n",
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{
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"id": "mp-1177037",
"created_at": "2022-09-04T14:48:07.833910Z",
"structure_string": "Li12 Mn6 V2 P12 O48\n1.0\n8.639409 0.000000 0.000000\n0.121898 8.715322 0.000000\n0.436192 0.148889 12.346936\nLi Mn V P O\n12 6 2 12 48\ndirect\n0.918889 0.080837 0.695528 Li\n0.921885 0.697494 0.758723 Li\n0.791637 0.781316 0.176645 Li\n0.707502 0.278944 0.326397 Li\n0.575668 0.192904 0.739740 Li\n0.577812 0.584463 0.802753 Li\n0.422114 0.418244 0.198360 Li\n0.421209 0.805317 0.264161 Li\n0.291528 0.718960 0.672455 Li\n0.208695 0.216521 0.827175 Li\n0.087957 0.305167 0.238152 Li\n0.081535 0.917177 0.303070 Li\n0.748474 0.036935 0.897985 Mn\n0.747882 0.957776 0.391208 Mn\n0.251769 0.040876 0.608564 Mn\n0.246901 0.542360 0.890029 Mn\n0.252420 0.962594 0.101169 Mn\n0.248642 0.463706 0.398947 Mn\n0.752005 0.531955 0.607843 V\n0.753189 0.459190 0.110466 V\n0.964858 0.250851 0.492798 P\n0.895892 0.382852 0.852010 P\n0.899183 0.100317 0.153840 P\n0.600845 0.598413 0.350284 P\n0.602302 0.886028 0.640513 P\n0.539314 0.748900 0.005975 P\n0.461037 0.247498 0.997114 P\n0.396519 0.115922 0.359961 P\n0.396145 0.400627 0.657817 P\n0.100569 0.901644 0.844665 P\n0.105448 0.617739 0.139754 P\n0.038576 0.746883 0.504974 P\n0.951199 0.866083 0.433370 O\n0.918613 0.893308 0.849503 O\n0.929293 0.679282 0.595449 O\n0.930580 0.595740 0.165674 O\n0.898544 0.369760 0.573188 O\n0.857034 0.213450 0.820380 O\n0.851380 0.408896 0.971494 O\n0.858455 0.980388 0.246614 O\n0.845768 0.264749 0.188187 O\n0.832670 0.176559 0.434071 O\n0.829655 0.043601 0.051711 O\n0.805057 0.502106 0.781860 O\n0.694655 0.005407 0.702003 O\n0.672930 0.547008 0.455020 O\n0.670724 0.667110 0.068164 O\n0.649827 0.758801 0.307433 O\n0.634568 0.897514 0.517416 O\n0.639692 0.717442 0.678215 O\n0.641081 0.475956 0.260439 O\n0.608931 0.868603 0.926507 O\n0.570521 0.178386 0.905567 O\n0.577399 0.393502 0.653233 O\n0.573526 0.093739 0.334488 O\n0.546836 0.360561 0.068211 O\n0.454502 0.635345 0.934926 O\n0.424953 0.908445 0.665419 O\n0.418678 0.608309 0.355225 O\n0.431221 0.818167 0.097261 O\n0.397197 0.125337 0.077962 O\n0.358211 0.524783 0.748225 O\n0.358936 0.285444 0.322346 O\n0.365034 0.105890 0.483194 O\n0.348262 0.239645 0.698065 O\n0.327361 0.324962 0.937173 O\n0.323803 0.457545 0.555305 O\n0.303859 0.996579 0.298697 O\n0.201694 0.497771 0.202191 O\n0.172040 0.957024 0.946501 O\n0.172966 0.821131 0.561433 O\n0.151483 0.739566 0.806049 O\n0.138952 0.023088 0.752407 O\n0.134473 0.604491 0.016122 O\n0.141755 0.787034 0.174717 O\n0.099558 0.627194 0.421877 O\n0.071515 0.402049 0.829919 O\n0.074549 0.320423 0.402329 O\n0.080454 0.109273 0.150575 O\n0.051208 0.132140 0.564809 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.955143663996865,
"density_atomic": 0.08605246554787783,
"volume": 929.6654022712415,
"volume_molar": 6.9982198902243,
"formula_full": "Li12 Mn6 V2 P12 O48",
"formula_reduced": "Li6Mn3V(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -606.78516233,
"energy_per_atom": -7.584814529125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.40116233,
"band_gap": 0.5279999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.421000Z",
"spacegroup": 1
},
{
"id": "mp-1246049",
"created_at": "2022-09-04T14:48:07.899054Z",
"structure_string": "Zn6 Ga4 N8\n1.0\n6.344289 -1.003065 -0.180933\n-5.792750 7.402435 0.000000\n-0.256545 -0.200757 5.355308\nZn Ga N\n6 4 8\ndirect\n0.229951 0.958666 0.100684 Zn\n0.770049 0.728714 0.399316 Zn\n0.770049 0.041334 0.899316 Zn\n0.229951 0.271286 0.600684 Zn\n0.000000 0.656388 0.750000 Zn\n0.000000 0.343612 0.250000 Zn\n0.567992 0.172855 0.631982 Ga\n0.432008 0.604863 0.868018 Ga\n0.432008 0.827145 0.368018 Ga\n0.567992 0.395137 0.131982 Ga\n0.200882 0.886828 0.487187 N\n0.799118 0.685946 0.012813 N\n0.799118 0.113172 0.512813 N\n0.200882 0.314054 0.987187 N\n0.619068 0.228381 0.003017 N\n0.380932 0.609313 0.496983 N\n0.380932 0.771619 0.996983 N\n0.619068 0.390687 0.503017 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"N"
],
"chemical_system": "Ga-N-Zn",
"density": 5.917564074958091,
"density_atomic": 0.08188097988620059,
"volume": 219.83127247642454,
"volume_molar": 7.354749257238569,
"formula_full": "Zn6 Ga4 N8",
"formula_reduced": "Zn3(GaN2)2",
"formula_anonymous": "A2B3C4",
"energy": -89.06905584,
"energy_per_atom": -4.94828088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.18105584,
"band_gap": 0.2764999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.973000Z",
"spacegroup": 15
}
]
}