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{
"id": "mp-568402",
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{
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"formula_full": "Li1 Nb2 P2 O10",
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{
"id": "mp-758223",
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"structure_string": "Bi11 P1 O20\n1.0\n8.810500 0.000000 0.000000\n-2.724233 8.529044 0.000000\n-3.140357 -4.190291 7.283890\nBi P O\n11 1 20\ndirect\n0.298357 0.144397 0.494815 Bi\n0.720241 0.214377 0.860608 Bi\n0.159130 0.498309 0.287697 Bi\n0.212138 0.858423 0.708227 Bi\n0.473934 0.625123 0.785749 Bi\n0.491313 0.303059 0.148899 Bi\n0.808605 0.489725 0.666959 Bi\n0.851596 0.150824 0.374279 Bi\n0.665711 0.802671 0.521764 Bi\n0.340359 0.823997 0.125939 Bi\n0.850634 0.698734 0.203955 Bi\n0.002824 0.994222 0.002654 P\n0.988105 0.958963 0.813256 O\n0.003044 0.996480 0.412133 O\n0.371298 0.116511 0.742207 O\n0.240042 0.650560 0.845875 O\n0.243744 0.365041 0.571107 O\n0.184468 0.167406 0.163600 O\n0.625739 0.379072 0.753097 O\n0.407584 0.014069 0.009610 O\n0.993590 0.444008 0.011092 O\n0.390771 0.758106 0.640197 O\n0.116751 0.738340 0.370233 O\n0.837266 0.228072 0.624968 O\n0.621685 0.274371 0.378614 O\n0.602906 0.598415 0.601559 O\n0.387715 0.630860 0.264230 O\n0.833583 0.016894 0.003328 O\n0.998782 0.826312 0.024104 O\n0.736258 0.365068 0.116078 O\n0.767999 0.646354 0.392525 O\n0.629819 0.880320 0.237032 O\n",
"nsites": 32,
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"density": 8.03876032328771,
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"volume": 547.3489495423702,
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"formula_full": "Bi11 P1 O20",
"formula_reduced": "Bi11PO20",
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"spacegroup": 1
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{
"id": "mp-556487",
"created_at": "2022-09-04T14:48:21.035774Z",
"structure_string": "K2 Na1 Mo1 F6\n1.0\n0.000000 4.351677 4.351677\n4.351677 0.000000 4.351677\n4.351677 4.351677 0.000000\nK Na Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.759429 0.240571 0.759429 F\n0.240571 0.240571 0.759429 F\n0.759429 0.759429 0.240571 F\n0.759429 0.240571 0.240571 F\n0.240571 0.759429 0.240571 F\n0.240571 0.759429 0.759429 F\n",
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{
"id": "mp-1182893",
"created_at": "2022-09-04T14:48:20.845119Z",
"structure_string": "Al10 O16\n1.0\n2.802596 -4.854239 0.000000\n2.802596 4.854239 0.000000\n0.000000 0.000000 8.971693\nAl O\n10 16\ndirect\n0.838393 0.161607 0.869132 Al\n0.838393 0.676786 0.869132 Al\n0.323214 0.161607 0.869132 Al\n0.161607 0.838393 0.369132 Al\n0.161607 0.323214 0.369132 Al\n0.676786 0.838393 0.369132 Al\n0.333333 0.666667 0.648246 Al\n0.666667 0.333333 0.148246 Al\n0.666667 0.333333 0.557066 Al\n0.333333 0.666667 0.057066 Al\n0.000000 0.000000 0.471032 O\n0.000000 0.000000 0.971032 O\n0.487386 0.512614 0.499628 O\n0.487386 0.974771 0.499628 O\n0.025229 0.512614 0.499628 O\n0.512614 0.487386 0.999628 O\n0.512614 0.025229 0.999628 O\n0.974771 0.487386 0.999628 O\n0.659809 0.829904 0.758455 O\n0.170096 0.829904 0.758455 O\n0.170096 0.340191 0.758455 O\n0.340191 0.170096 0.258455 O\n0.829904 0.170096 0.258455 O\n0.829904 0.659809 0.258455 O\n0.666667 0.333333 0.760062 O\n0.333333 0.666667 0.260062 O\n",
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"elements": [
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"formula_full": "Al10 O16",
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},
{
"id": "mp-1181491",
"created_at": "2022-09-04T14:48:21.036136Z",
"structure_string": "Cu2 Si2 O8 F12\n1.0\n8.738598 0.000000 0.000000\n0.000000 5.125869 0.000000\n0.000000 0.828037 6.669553\nCu Si O F\n2 2 8 12\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.339075 0.879958 0.373858 O\n0.839075 0.120042 0.126142 O\n0.660925 0.120042 0.626142 O\n0.160925 0.879958 0.873858 O\n0.377276 0.247252 0.583686 O\n0.877276 0.752748 0.916314 O\n0.622724 0.752748 0.416314 O\n0.122724 0.247252 0.083686 O\n0.377419 0.252128 0.942848 F\n0.877419 0.747872 0.557152 F\n0.622581 0.747872 0.057152 F\n0.122581 0.252128 0.442848 F\n0.355372 0.632232 0.126741 F\n0.855372 0.367768 0.373259 F\n0.644628 0.367768 0.873259 F\n0.144628 0.632232 0.626741 F\n0.449173 0.690598 0.785820 F\n0.949173 0.309402 0.714180 F\n0.550827 0.309402 0.214180 F\n0.050827 0.690598 0.285820 F\n",
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"formula_full": "Cu2 Si2 O8 F12",
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{
"id": "mp-1522556",
"created_at": "2022-09-04T14:48:21.050242Z",
"structure_string": "Ba4 Ca4 Sm4 Nb4 O24\n1.0\n8.453546 0.000000 0.000000\n0.000000 8.425928 0.000000\n0.000000 0.000000 8.479582\nBa Ca Sm Nb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.253622 0.256102 0.250527 Sm\n0.746378 0.743898 0.250527 Sm\n0.746378 0.256102 0.749473 Sm\n0.253622 0.743898 0.749473 Sm\n0.751283 0.743010 0.748094 Nb\n0.248717 0.256990 0.748094 Nb\n0.248717 0.743010 0.251906 Nb\n0.751283 0.256990 0.251906 Nb\n0.984948 0.224014 0.280148 O\n0.015052 0.775986 0.280148 O\n0.015052 0.224014 0.719852 O\n0.984948 0.775986 0.719852 O\n0.272587 0.981238 0.217124 O\n0.272587 0.018762 0.782875 O\n0.727413 0.018762 0.217124 O\n0.727413 0.981238 0.782875 O\n0.205543 0.299487 0.983001 O\n0.794457 0.299487 0.016999 O\n0.205543 0.700513 0.016999 O\n0.794457 0.700513 0.983001 O\n0.520479 0.304251 0.200614 O\n0.479521 0.695749 0.200614 O\n0.479521 0.304251 0.799386 O\n0.520479 0.695749 0.799386 O\n0.208288 0.516656 0.314159 O\n0.208288 0.483344 0.685841 O\n0.791712 0.483344 0.314159 O\n0.791712 0.516656 0.685841 O\n0.306775 0.209275 0.518773 O\n0.693225 0.209275 0.481227 O\n0.306775 0.790725 0.481227 O\n0.693225 0.790725 0.518773 O\n",
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{
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{
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{
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{
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"is_magnetic": false,
"total_magnetization": 0.0020052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.119000Z",
"spacegroup": 38
},
{
"id": "mp-893207",
"created_at": "2022-09-04T14:48:21.240400Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.473469 0.000000 0.000000\n-1.303077 8.714502 0.000000\n-1.364788 -2.959494 8.252478\nLi Mn B O\n10 12 12 36\ndirect\n0.913725 0.189246 0.207457 Li\n0.187880 0.205872 0.906305 Li\n0.522748 0.227316 0.505804 Li\n0.152571 0.438756 0.455431 Li\n0.437201 0.452581 0.152526 Li\n0.405865 0.690030 0.703858 Li\n0.683570 0.704926 0.399460 Li\n0.028822 0.733800 0.013612 Li\n0.938661 0.953300 0.659893 Li\n0.278859 0.981236 0.258890 Li\n0.805527 0.189631 0.820104 Mn\n0.167453 0.151924 0.523637 Mn\n0.537658 0.155744 0.146496 Mn\n0.425279 0.410459 0.769336 Mn\n0.767444 0.414304 0.418099 Mn\n0.060173 0.436490 0.068873 Mn\n0.665402 0.659941 0.015433 Mn\n0.022411 0.660018 0.655023 Mn\n0.307738 0.685007 0.323111 Mn\n0.908849 0.905401 0.271760 Mn\n0.277561 0.909152 0.899311 Mn\n0.564262 0.926279 0.591016 Mn\n0.791693 0.124004 0.464047 B\n0.471668 0.133429 0.797418 B\n0.006085 0.005079 0.002867 B\n0.253725 0.250945 0.246262 B\n0.044914 0.362817 0.707192 B\n0.702515 0.366946 0.041247 B\n0.487156 0.499002 0.489835 B\n0.952054 0.622798 0.290206 B\n0.292893 0.624801 0.957674 B\n0.752783 0.749178 0.744162 B\n0.540994 0.881779 0.219119 B\n0.206545 0.877546 0.542213 B\n0.984375 0.073050 0.873629 O\n0.915597 0.058114 0.479039 O\n0.918178 0.019020 0.105337 O\n0.604781 0.073734 0.814960 O\n0.707468 0.127106 0.574285 O\n0.388847 0.124169 0.909444 O\n0.747382 0.191719 0.336520 O\n0.423255 0.199733 0.673340 O\n0.369257 0.172017 0.275170 O\n0.956715 0.343818 0.812609 O\n0.825597 0.295578 0.043375 O\n0.175402 0.302767 0.722296 O\n0.152006 0.259324 0.339725 O\n0.668592 0.451849 0.940105 O\n0.613490 0.346189 0.147548 O\n0.589488 0.412395 0.518419 O\n0.238270 0.321940 0.122753 O\n0.004769 0.440941 0.593613 O\n0.413922 0.553688 0.974133 O\n0.381552 0.511131 0.578263 O\n0.863582 0.611488 0.395755 O\n0.484768 0.572315 0.368774 O\n0.882246 0.689719 0.794819 O\n0.074655 0.552276 0.298723 O\n0.634138 0.743909 0.815372 O\n0.263186 0.700187 0.838581 O\n0.919946 0.704205 0.178243 O\n0.199162 0.621855 0.058877 O\n0.741557 0.818540 0.616363 O\n0.658302 0.809484 0.219969 O\n0.329928 0.807625 0.556079 O\n0.453994 0.874183 0.324550 O\n0.120453 0.871719 0.649499 O\n0.170774 0.952534 0.423277 O\n0.501907 0.964404 0.107014 O\n0.122532 0.926597 0.030989 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1622404620440587,
"density_atomic": 0.09293526449319826,
"volume": 753.212468719268,
"volume_molar": 6.479930726877898,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -538.49740816,
"energy_per_atom": -7.692820116571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.74940816,
"band_gap": 0.0009000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 57.9931242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.092000Z",
"spacegroup": 1
}
]
}