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{
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"results": [
{
"id": "mp-1233311",
"created_at": "2022-09-04T14:44:19.419391Z",
"structure_string": "Mg1 Al4 Tl4 O12\n1.0\n5.610054 0.915223 0.000000\n0.923139 5.910427 0.000000\n0.000000 0.000000 7.894923\nMg Al Tl O\n1 4 4 12\ndirect\n0.802881 0.778267 0.250000 Mg\n0.975710 0.477274 0.969353 Al\n0.975710 0.477274 0.530647 Al\n0.567831 0.064484 0.985706 Al\n0.567831 0.064484 0.514294 Al\n0.070258 0.983084 0.750000 Tl\n0.499895 0.493673 0.750000 Tl\n0.448534 0.468100 0.250000 Tl\n0.125460 0.033272 0.250000 Tl\n0.055213 0.463851 0.250000 O\n0.232154 0.176391 0.542603 O\n0.232154 0.176391 0.957397 O\n0.201748 0.653805 0.933992 O\n0.201748 0.653805 0.566008 O\n0.517281 0.070164 0.250000 O\n0.646994 0.072913 0.750000 O\n0.708907 0.304957 0.031602 O\n0.708907 0.304957 0.468398 O\n0.722882 0.756690 0.014299 O\n0.722882 0.756690 0.485701 O\n0.890020 0.444475 0.750000 O\n",
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"formula_full": "Mg1 Al4 Tl4 O12",
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"spacegroup": 6
},
{
"id": "mp-753444",
"created_at": "2022-09-04T14:44:16.963229Z",
"structure_string": "Li12 Bi4 S12\n1.0\n12.429146 0.000000 0.000000\n0.000000 4.011505 0.000000\n0.000000 2.938325 11.814691\nLi Bi S\n12 4 12\ndirect\n0.458062 0.879233 0.619146 Li\n0.969764 0.775109 0.605079 Li\n0.219230 0.488601 0.026001 Li\n0.041938 0.879233 0.119146 Li\n0.530236 0.775109 0.105079 Li\n0.719230 0.511399 0.473999 Li\n0.280770 0.488601 0.526001 Li\n0.469764 0.224891 0.894921 Li\n0.958062 0.120767 0.880854 Li\n0.780770 0.511399 0.973999 Li\n0.030236 0.224891 0.394921 Li\n0.541938 0.120767 0.380854 Li\n0.706931 0.116514 0.750962 Bi\n0.793069 0.116514 0.250962 Bi\n0.206931 0.883486 0.749038 Bi\n0.293069 0.883486 0.249038 Bi\n0.646388 0.931602 0.569243 S\n0.593827 0.701112 0.908449 S\n0.853612 0.931602 0.069243 S\n0.876346 0.703954 0.788099 S\n0.906173 0.701112 0.408449 S\n0.623654 0.703954 0.288099 S\n0.376346 0.296046 0.711901 S\n0.093827 0.298888 0.591551 S\n0.123654 0.296046 0.211901 S\n0.146388 0.068398 0.930757 S\n0.406173 0.298888 0.091551 S\n0.353612 0.068398 0.430757 S\n",
"nsites": 28,
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"elements": [
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"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 3.675814294746486,
"density_atomic": 0.047532103742727885,
"volume": 589.0755467410555,
"volume_molar": 12.669628074102127,
"formula_full": "Li12 Bi4 S12",
"formula_reduced": "Li3BiS3",
"formula_anonymous": "AB3C3",
"energy": -120.27759221,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.090000Z",
"spacegroup": 14
},
{
"id": "mp-24036",
"created_at": "2022-09-04T14:44:20.874901Z",
"structure_string": "Rb4 Mn2 H4 O2 F10\n1.0\n-0.931526 6.283689 0.000011\n0.000014 0.000017 8.536650\n6.351692 -0.092136 0.000011\nRb Mn H O F\n4 2 4 2 10\ndirect\n0.501787 0.750001 0.920421 Rb\n0.498213 0.249998 0.079579 Rb\n0.920421 0.750001 0.501787 Rb\n0.079579 0.249998 0.498213 Rb\n0.000000 0.000006 0.000002 Mn\n0.000001 0.500000 0.000001 Mn\n0.369020 0.842238 0.369020 H\n0.630979 0.342238 0.630979 H\n0.369021 0.657762 0.369021 H\n0.630980 0.157761 0.630980 H\n0.441436 0.749998 0.441436 O\n0.558564 0.250001 0.558564 O\n0.010818 0.250005 0.010818 F\n0.989182 0.749995 0.989181 F\n0.805096 0.000000 0.194904 F\n0.194910 0.500000 0.805090 F\n0.194904 0.000000 0.805095 F\n0.805090 0.500000 0.194910 F\n0.232666 0.995973 0.232666 F\n0.767329 0.495974 0.767329 F\n0.232671 0.504025 0.232671 F\n0.767334 0.004026 0.767334 F\n",
"nsites": 22,
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"elements": [
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"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Rb",
"density": 3.31031684013539,
"density_atomic": 0.06470919642607226,
"volume": 339.98258694394616,
"volume_molar": 9.306468156933555,
"formula_full": "Rb4 Mn2 H4 O2 F10",
"formula_reduced": "Rb2MnH2OF5",
"formula_anonymous": "ABC2D2E5",
"energy": -120.1687223,
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"band_gap": 0.9953,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.115000Z",
"spacegroup": 63
},
{
"id": "mp-15438",
"created_at": "2022-09-04T14:44:15.584951Z",
"structure_string": "Zn4 P16 O44\n1.0\n22.634706 0.000000 0.000000\n0.000000 5.444080 0.000000\n0.000000 2.648611 7.072610\nZn P O\n4 16 44\ndirect\n0.885095 0.009433 0.132156 Zn\n0.385095 0.990567 0.367844 Zn\n0.114905 0.990567 0.867844 Zn\n0.614905 0.009433 0.632156 Zn\n0.178788 0.315212 0.441722 P\n0.678788 0.684788 0.058278 P\n0.821212 0.684788 0.558278 P\n0.321212 0.315212 0.941722 P\n0.072079 0.684096 0.310174 P\n0.572079 0.315904 0.189826 P\n0.927921 0.315904 0.689826 P\n0.427921 0.684096 0.810174 P\n0.195944 0.390729 0.028419 P\n0.695944 0.609271 0.471581 P\n0.804056 0.609271 0.971581 P\n0.304056 0.390729 0.528419 P\n0.962890 0.406459 0.295206 P\n0.462890 0.593541 0.204794 P\n0.037110 0.593541 0.704794 P\n0.537110 0.406459 0.795206 P\n0.335488 0.644148 0.476755 O\n0.835488 0.355852 0.023245 O\n0.664512 0.355852 0.523245 O\n0.164512 0.644148 0.976755 O\n0.547369 0.223375 0.692515 O\n0.047369 0.776625 0.807485 O\n0.452631 0.776625 0.307485 O\n0.952631 0.223375 0.192515 O\n0.565583 0.666726 0.750383 O\n0.065583 0.333274 0.749617 O\n0.434417 0.333274 0.249617 O\n0.934417 0.666726 0.250383 O\n0.317334 0.183868 0.448039 O\n0.817334 0.816132 0.051961 O\n0.682666 0.816132 0.551961 O\n0.182666 0.183868 0.948039 O\n0.305245 0.249037 0.760561 O\n0.952182 0.237255 0.521645 O\n0.547818 0.237255 0.021645 O\n0.047818 0.762745 0.478355 O\n0.464697 0.441542 0.800394 O\n0.964697 0.558458 0.699606 O\n0.535303 0.558458 0.199606 O\n0.035303 0.441542 0.300394 O\n0.194755 0.249037 0.260561 O\n0.694755 0.750963 0.239439 O\n0.805245 0.750963 0.739439 O\n0.266660 0.457717 0.994502 O\n0.424407 0.916243 0.636542 O\n0.924407 0.083757 0.863458 O\n0.575593 0.083757 0.363458 O\n0.075593 0.916243 0.136542 O\n0.364506 0.560606 0.877079 O\n0.864506 0.439394 0.622921 O\n0.635494 0.439394 0.122921 O\n0.135494 0.560606 0.377079 O\n0.343760 0.080396 0.092893 O\n0.843760 0.919604 0.407107 O\n0.656240 0.919604 0.907107 O\n0.156240 0.080396 0.592893 O\n0.233340 0.457717 0.494502 O\n0.733340 0.542283 0.005498 O\n0.766660 0.542283 0.505498 O\n0.452182 0.762745 0.978355 O\n",
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"elements": [
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],
"chemical_system": "O-P-Zn",
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"volume": 871.5234298423212,
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"formula_full": "Zn4 P16 O44",
"formula_reduced": "ZnP4O11",
"formula_anonymous": "AB4C11",
"energy": -468.06383663,
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"updated_at": "2021-11-28T01:36:30.074000Z",
"spacegroup": 14
},
{
"id": "mp-1200061",
"created_at": "2022-09-04T14:44:20.991012Z",
"structure_string": "Li4 B24 H84 N20\n1.0\n8.818279 0.000000 0.000000\n0.000000 9.811894 0.000000\n0.000000 6.426687 16.532126\nLi B H N\n4 24 84 20\ndirect\n0.108947 0.453077 0.144868 Li\n0.608947 0.546923 0.355132 Li\n0.891053 0.546923 0.855132 Li\n0.391053 0.453077 0.644868 Li\n0.412955 0.040190 0.074423 B\n0.912955 0.959810 0.425577 B\n0.587045 0.959810 0.925577 B\n0.087045 0.040190 0.574423 B\n0.586234 0.940670 0.091423 B\n0.086234 0.059330 0.408577 B\n0.413766 0.059330 0.908577 B\n0.913766 0.940670 0.591423 B\n0.583703 0.128593 0.028725 B\n0.083703 0.871407 0.471275 B\n0.416297 0.871407 0.971275 B\n0.916297 0.128593 0.528725 B\n0.411808 0.163553 0.972376 B\n0.911808 0.836447 0.527624 B\n0.588192 0.836447 0.027624 B\n0.088192 0.163553 0.472376 B\n0.307839 0.997402 0.000156 B\n0.807839 0.002598 0.499844 B\n0.692161 0.002598 0.999844 B\n0.192161 0.997402 0.500156 B\n0.415968 0.859597 0.073772 B\n0.915968 0.140403 0.426228 B\n0.584032 0.140403 0.926228 B\n0.084032 0.859597 0.573772 B\n0.397729 0.367437 0.147324 H\n0.897729 0.632563 0.352676 H\n0.602271 0.632563 0.852676 H\n0.102271 0.367437 0.647324 H\n0.377427 0.527437 0.075169 H\n0.877427 0.472563 0.424831 H\n0.622573 0.472563 0.924831 H\n0.122573 0.527437 0.575169 H\n0.339073 0.377212 0.058876 H\n0.839073 0.622788 0.441124 H\n0.660927 0.622788 0.941124 H\n0.160927 0.377212 0.558876 H\n0.100076 0.722339 0.042918 H\n0.600076 0.277661 0.457082 H\n0.899924 0.277661 0.957082 H\n0.399924 0.722339 0.542918 H\n0.984669 0.635490 0.004236 H\n0.484669 0.364510 0.495764 H\n0.015331 0.364510 0.995764 H\n0.515331 0.635490 0.504236 H\n0.924475 0.694131 0.073143 H\n0.424475 0.305869 0.426857 H\n0.075525 0.305869 0.926857 H\n0.575525 0.694131 0.573143 H\n0.016589 0.181943 0.155229 H\n0.516589 0.818057 0.344771 H\n0.983411 0.818057 0.844771 H\n0.483411 0.181943 0.655229 H\n0.858594 0.271607 0.146969 H\n0.358594 0.728393 0.353031 H\n0.141406 0.728393 0.853031 H\n0.641406 0.271607 0.646969 H\n0.953862 0.219107 0.231732 H\n0.453862 0.780893 0.268268 H\n0.046138 0.780893 0.768268 H\n0.546138 0.219107 0.731732 H\n0.110548 0.588603 0.252210 H\n0.610548 0.411397 0.247790 H\n0.889452 0.411397 0.747790 H\n0.389452 0.588603 0.752210 H\n0.107725 0.411223 0.305928 H\n0.607725 0.588777 0.194072 H\n0.892275 0.588777 0.694072 H\n0.392275 0.411223 0.805928 H\n0.263554 0.489265 0.262145 H\n0.763554 0.510735 0.237855 H\n0.736446 0.510735 0.737855 H\n0.236446 0.489265 0.762145 H\n0.432567 0.135780 0.305032 H\n0.932567 0.864220 0.194968 H\n0.567433 0.864220 0.694968 H\n0.067433 0.135780 0.805032 H\n0.617421 0.127578 0.313941 H\n0.117421 0.872422 0.186059 H\n0.382579 0.872422 0.686059 H\n0.882579 0.127578 0.813941 H\n0.536536 0.120096 0.232140 H\n0.036536 0.879904 0.267860 H\n0.463464 0.879904 0.767860 H\n0.963464 0.120096 0.732140 H\n0.350990 0.068626 0.127439 H\n0.850990 0.931374 0.372561 H\n0.649010 0.931374 0.872561 H\n0.149010 0.068626 0.627439 H\n0.647384 0.898819 0.156598 H\n0.147384 0.101181 0.343402 H\n0.352616 0.101181 0.843402 H\n0.852616 0.898819 0.656598 H\n0.643354 0.219826 0.049508 H\n0.143354 0.780174 0.450492 H\n0.356646 0.780174 0.950492 H\n0.856646 0.219826 0.549508 H\n0.348674 0.280433 0.952787 H\n0.848674 0.719567 0.547213 H\n0.651326 0.719567 0.047213 H\n0.151326 0.280433 0.452787 H\n0.171614 0.995666 0.000177 H\n0.671614 0.004334 0.499823 H\n0.828386 0.004334 0.999823 H\n0.328386 0.995666 0.500177 H\n0.355642 0.759836 0.126509 H\n0.855642 0.240164 0.373491 H\n0.644358 0.240164 0.873491 H\n0.144358 0.759836 0.626509 H\n0.328211 0.426475 0.100569 N\n0.828211 0.573525 0.399431 N\n0.671789 0.573525 0.899431 N\n0.171789 0.426475 0.600569 N\n0.015611 0.645298 0.057656 N\n0.515611 0.354702 0.442344 N\n0.984389 0.354702 0.942344 N\n0.484389 0.645298 0.557656 N\n0.966163 0.262554 0.170047 N\n0.466163 0.737446 0.329953 N\n0.033837 0.737446 0.829953 N\n0.533837 0.262554 0.670047 N\n0.148813 0.488537 0.253937 N\n0.648813 0.511463 0.246063 N\n0.851187 0.511463 0.746063 N\n0.351187 0.488537 0.753937 N\n0.531344 0.170252 0.273516 N\n0.031344 0.829748 0.226484 N\n0.468656 0.829748 0.726484 N\n0.968656 0.170252 0.773516 N\n",
"nsites": 132,
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"elements": [
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],
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"spacegroup": 14
},
{
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