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{
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"results": [
{
"id": "mp-777467",
"created_at": "2022-09-04T14:47:57.966591Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.349453 0.000000 0.000000\n-0.350982 10.266055 0.000000\n-2.626332 -0.228583 13.680281\nLi Mn B O\n6 12 12 36\ndirect\n0.148117 0.080319 0.002003 Li\n0.446784 0.669655 0.669985 Li\n0.479729 0.184664 0.658769 Li\n0.803915 0.678544 0.341442 Li\n0.791601 0.157926 0.323346 Li\n0.868973 0.413115 0.008863 Li\n0.057600 0.133705 0.769713 Mn\n0.296843 0.876754 0.874510 Mn\n0.055367 0.385986 0.432222 Mn\n0.256520 0.630865 0.212507 Mn\n0.621013 0.632005 0.907556 Mn\n0.365622 0.130232 0.453346 Mn\n0.624046 0.888389 0.569084 Mn\n0.399542 0.367397 0.117150 Mn\n0.751775 0.382988 0.786010 Mn\n0.902414 0.632870 0.544338 Mn\n0.710318 0.116359 0.099402 Mn\n0.957534 0.877509 0.219377 Mn\n0.050378 0.629205 0.772869 B\n0.062291 0.876915 0.451292 B\n0.284514 0.378608 0.891161 B\n0.373009 0.638539 0.442430 B\n0.273682 0.116691 0.225010 B\n0.624639 0.130901 0.879915 B\n0.395518 0.873457 0.104455 B\n0.732698 0.870407 0.795073 B\n0.608670 0.378890 0.551288 B\n0.740477 0.622047 0.126219 B\n0.940471 0.134693 0.549267 B\n0.933809 0.368901 0.210074 B\n0.125692 0.340785 0.803171 O\n0.197849 0.377350 0.976531 O\n0.220656 0.686897 0.852332 O\n0.103904 0.628574 0.681991 O\n0.994952 0.166598 0.457522 O\n0.126259 0.135591 0.629858 O\n0.118016 0.596958 0.442082 O\n0.016816 0.067113 0.217409 O\n0.379576 0.073219 0.872097 O\n0.295146 0.946278 0.473812 O\n0.153276 0.444176 0.202795 O\n0.539393 0.419839 0.889388 O\n0.302171 0.817935 0.184031 O\n0.653903 0.835089 0.882362 O\n0.243184 0.899129 0.018565 O\n0.577733 0.846217 0.707572 O\n0.433352 0.318814 0.473176 O\n0.577857 0.365573 0.644285 O\n0.525861 0.672972 0.534374 O\n0.462946 0.641995 0.358440 O\n0.342358 0.157676 0.137477 O\n0.678713 0.190036 0.793467 O\n0.432307 0.122734 0.312654 O\n0.800677 0.131027 0.962859 O\n0.819274 0.572787 0.792483 O\n0.506660 0.572878 0.138587 O\n0.686701 0.098351 0.555056 O\n0.970034 0.932842 0.802047 O\n0.652024 0.913010 0.120256 O\n0.811248 0.449471 0.524163 O\n0.968339 0.821230 0.530621 O\n0.929737 0.860399 0.359511 O\n0.785393 0.322326 0.121805 O\n0.870142 0.338159 0.296087 O\n0.893603 0.682689 0.211788 O\n0.831295 0.604614 0.043748 O\n",
"nsites": 66,
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"elements": [
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.1089642267685638,
"density_atomic": 0.08784882450034544,
"volume": 751.2906447568969,
"volume_molar": 6.855118203632104,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.8069688,
"energy_per_atom": -8.178893466666667,
"energy_above_hull": null,
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"energy_uncorrected": -495.0589688,
"band_gap": 0.4484000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.925000Z",
"spacegroup": 1
},
{
"id": "mp-1174010",
"created_at": "2022-09-04T14:47:57.997564Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n-3.027597 0.000000 0.000000\n1.144754 4.950777 0.000000\n-0.460673 -2.264429 -12.185954\nLi Mn Co O\n6 2 2 10\ndirect\n0.603507 0.198579 0.202610 Li\n0.200945 0.393814 0.399542 Li\n0.799055 0.606186 0.600458 Li\n0.396493 0.801421 0.797390 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.304093 0.602394 0.103004 Mn\n0.695907 0.397606 0.896996 Mn\n0.910688 0.809508 0.310421 Co\n0.089312 0.190492 0.689579 Co\n0.965879 0.884798 0.160974 O\n0.558591 0.072545 0.347138 O\n0.153974 0.299511 0.564478 O\n0.762417 0.478662 0.751029 O\n0.373488 0.690855 0.954628 O\n0.237583 0.521338 0.248971 O\n0.846026 0.700489 0.435522 O\n0.441409 0.927455 0.652862 O\n0.034121 0.115202 0.839026 O\n0.626512 0.309145 0.045372 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.903574319291154,
"density_atomic": 0.1094961956809059,
"volume": 182.65474773465237,
"volume_molar": 5.499863006701839,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -130.8961604,
"energy_per_atom": -6.5448080200000005,
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"updated_at": "2021-11-28T01:38:18.602000Z",
"spacegroup": 2
},
{
"id": "mp-568385",
"created_at": "2022-09-04T14:47:57.998066Z",
"structure_string": "Sr6 Li6 Ga6 N12\n1.0\n5.133228 3.063475 0.000000\n-5.133228 3.063475 0.000000\n0.000000 0.305237 12.741351\nSr Li Ga N\n6 6 6 12\ndirect\n0.947526 0.947526 0.256586 Sr\n0.820787 0.179213 0.500000 Sr\n0.179213 0.820787 0.500000 Sr\n0.166060 0.833940 0.000000 Sr\n0.833940 0.166060 0.000000 Sr\n0.052474 0.052474 0.743414 Sr\n0.812892 0.447103 0.318009 Li\n0.187108 0.552897 0.681991 Li\n0.447103 0.812892 0.318009 Li\n0.594956 0.594956 0.081118 Li\n0.552897 0.187108 0.681991 Li\n0.405044 0.405044 0.918882 Li\n0.488879 0.813822 0.812498 Ga\n0.813822 0.488879 0.812498 Ga\n0.511121 0.186178 0.187502 Ga\n0.391766 0.391766 0.411352 Ga\n0.608234 0.608234 0.588648 Ga\n0.186178 0.511121 0.187502 Ga\n0.455284 0.137371 0.343142 N\n0.748719 0.748719 0.891251 N\n0.503226 0.147414 0.850965 N\n0.251281 0.251281 0.108749 N\n0.137371 0.455284 0.343142 N\n0.544716 0.862629 0.656858 N\n0.852586 0.496774 0.149035 N\n0.147414 0.503226 0.850965 N\n0.719372 0.719372 0.433112 N\n0.280628 0.280628 0.566888 N\n0.496774 0.852586 0.149035 N\n0.862629 0.544716 0.656858 N\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Ga",
"N"
],
"chemical_system": "Ga-Li-N-Sr",
"density": 4.781051144861461,
"density_atomic": 0.07486363046267092,
"volume": 400.72862903648297,
"volume_molar": 8.044147368731746,
"formula_full": "Sr6 Li6 Ga6 N12",
"formula_reduced": "SrLiGaN2",
"formula_anonymous": "ABCD2",
"energy": -161.66248321999998,
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"updated_at": "2021-11-28T01:38:17.762000Z",
"spacegroup": 12
},
{
"id": "mp-769605",
"created_at": "2022-09-04T14:47:58.006064Z",
"structure_string": "Li8 V2 Cr6 O16\n1.0\n5.134071 0.000000 0.000000\n2.564298 7.440354 0.000000\n0.865664 0.848510 7.776216\nLi V Cr O\n8 2 6 16\ndirect\n0.501147 0.561760 0.812912 Li\n0.500896 0.311989 0.562355 Li\n0.498853 0.438240 0.187088 Li\n0.500927 0.938078 0.686170 Li\n0.499073 0.061922 0.313830 Li\n0.497737 0.190601 0.934970 Li\n0.499104 0.688011 0.437645 Li\n0.502263 0.809399 0.065030 Li\n0.000004 0.123474 0.123511 V\n0.999996 0.876526 0.876489 V\n0.999987 0.251825 0.748092 Cr\n0.999980 0.374545 0.374459 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000020 0.625455 0.625541 Cr\n0.000013 0.748175 0.251908 Cr\n0.224916 0.413305 0.781526 O\n0.775367 0.464174 0.591942 O\n0.224633 0.535826 0.408058 O\n0.772917 0.092118 0.716226 O\n0.225392 0.162101 0.530353 O\n0.225429 0.286520 0.155868 O\n0.774652 0.212259 0.342668 O\n0.225348 0.787741 0.657332 O\n0.227083 0.907882 0.283774 O\n0.772766 0.340285 0.964745 O\n0.774608 0.837899 0.469647 O\n0.231088 0.037989 0.904198 O\n0.768912 0.962011 0.095802 O\n0.227234 0.659715 0.035255 O\n0.775084 0.586695 0.218474 O\n0.774571 0.713480 0.844132 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.0549891109610385,
"density_atomic": 0.10772740376427657,
"volume": 297.0460521820494,
"volume_molar": 5.590166057633145,
"formula_full": "Li8 V2 Cr6 O16",
"formula_reduced": "Li4VCr3O8",
"formula_anonymous": "AB3C4D8",
"energy": -247.95989008,
"energy_per_atom": -7.748746565,
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"updated_at": "2021-11-28T01:38:23.087000Z",
"spacegroup": 2
},
{
"id": "mp-1201786",
"created_at": "2022-09-04T14:47:58.022424Z",
"structure_string": "K4 B12 Se4 O28\n1.0\n17.863623 0.000000 0.000000\n0.000000 4.677400 0.000000\n0.000000 0.925635 8.735341\nK B Se O\n4 12 4 28\ndirect\n0.604171 0.320827 0.937388 K\n0.104171 0.679173 0.562612 K\n0.395829 0.679173 0.062612 K\n0.895829 0.320827 0.437388 K\n0.391896 0.293271 0.723584 B\n0.891896 0.706729 0.776416 B\n0.608104 0.706729 0.276416 B\n0.108104 0.293271 0.223584 B\n0.263112 0.470071 0.760795 B\n0.763112 0.529929 0.739205 B\n0.736888 0.529929 0.239205 B\n0.236888 0.470071 0.260795 B\n0.189241 0.471971 0.004329 B\n0.689241 0.528029 0.495671 B\n0.810759 0.528029 0.995671 B\n0.310759 0.471971 0.504329 B\n0.484903 0.799562 0.686686 Se\n0.984903 0.200438 0.813314 Se\n0.515097 0.200438 0.313314 Se\n0.015097 0.799562 0.186686 Se\n0.406239 0.979920 0.762040 O\n0.906239 0.020080 0.737960 O\n0.593761 0.020080 0.237960 O\n0.093761 0.979920 0.262040 O\n0.555047 0.860232 0.801429 O\n0.055047 0.139768 0.698571 O\n0.444953 0.139768 0.198571 O\n0.944953 0.860232 0.301429 O\n0.459985 0.449400 0.772745 O\n0.959985 0.550600 0.727255 O\n0.540015 0.550600 0.227255 O\n0.040015 0.449400 0.272745 O\n0.327770 0.355619 0.820018 O\n0.827770 0.644381 0.679982 O\n0.672230 0.644381 0.179982 O\n0.172230 0.355619 0.320018 O\n0.253700 0.538721 0.603047 O\n0.753700 0.461279 0.896953 O\n0.746300 0.461279 0.396953 O\n0.246300 0.538721 0.103047 O\n0.201099 0.517525 0.848040 O\n0.701099 0.482475 0.651960 O\n0.798901 0.482475 0.151960 O\n0.298901 0.517525 0.348040 O\n0.122087 0.369529 0.058569 O\n0.622087 0.630471 0.441431 O\n0.877913 0.630471 0.941431 O\n0.377913 0.369529 0.558569 O\n",
"nsites": 48,
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"Se",
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],
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"density_atomic": 0.0657638633524803,
"volume": 729.8841271342321,
"volume_molar": 9.157218650191837,
"formula_full": "K4 B12 Se4 O28",
"formula_reduced": "KB3SeO7",
"formula_anonymous": "ABC3D7",
"energy": -353.67746716,
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"spacegroup": 14
},
{
"id": "mp-1112191",
"created_at": "2022-09-04T14:47:58.051039Z",
"structure_string": "K2 Al1 In1 Br6\n1.0\n0.000000 5.632599 5.632599\n5.632599 0.000000 5.632599\n5.632599 5.632599 0.000000\nK Al In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.775130 0.224870 0.224870 Br\n0.224870 0.224870 0.775130 Br\n0.224870 0.775130 0.775130 Br\n0.224870 0.775130 0.224870 Br\n0.775130 0.224870 0.775130 Br\n0.775130 0.775130 0.224870 Br\n",
"nsites": 10,
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"elements": [
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"Al",
"In",
"Br"
],
"chemical_system": "Al-Br-In-K",
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"density_atomic": 0.02797972895837488,
"volume": 357.4016036708892,
"volume_molar": 21.523227651558276,
"formula_full": "K2 Al1 In1 Br6",
"formula_reduced": "K2AlInBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.05292935,
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"updated_at": "2021-11-28T01:38:19.510000Z",
"spacegroup": 225
},
{
"id": "mp-1174773",
"created_at": "2022-09-04T14:48:00.030988Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n9.962328 2.586693 0.000000\n-9.962328 2.586693 0.000000\n0.000000 1.941047 4.802413\nLi Mn Co O\n8 2 4 14\ndirect\n0.926155 0.073845 0.500000 Li\n0.355478 0.644522 0.500000 Li\n0.784372 0.215628 0.500000 Li\n0.218143 0.781857 0.500000 Li\n0.644121 0.355879 0.500000 Li\n0.070880 0.929120 0.500000 Li\n0.499881 0.500119 0.500000 Li\n0.285419 0.714581 0.000000 Li\n0.998725 0.001275 0.000000 Mn\n0.145517 0.854483 0.000000 Mn\n0.427465 0.572535 0.000000 Co\n0.857388 0.142612 0.000000 Co\n0.717344 0.282656 0.000000 Co\n0.570968 0.429032 0.000000 Co\n0.699047 0.845740 0.235982 O\n0.103396 0.382054 0.206593 O\n0.571481 0.996651 0.228926 O\n0.974471 0.556078 0.239411 O\n0.397253 0.110174 0.207318 O\n0.843284 0.700958 0.235010 O\n0.278604 0.277736 0.227551 O\n0.154260 0.300953 0.764018 O\n0.617946 0.896604 0.793407 O\n0.003349 0.428519 0.771074 O\n0.443922 0.025529 0.760589 O\n0.889826 0.602747 0.792682 O\n0.299042 0.156716 0.764990 O\n0.722264 0.721396 0.772449 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.193949047814101,
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"volume": 247.51141090279125,
"volume_molar": 5.323387700581456,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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"energy": -182.71496884,
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"updated_at": "2021-11-28T01:38:27.765000Z",
"spacegroup": 5
},
{
"id": "mp-1235314",
"created_at": "2022-09-04T14:48:00.062031Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.869198 -0.025104 -0.127690\n-2.960376 5.109322 0.746720\n-0.115930 0.892541 7.756301\nBa Li Ti O\n3 1 3 8\ndirect\n0.054128 0.109634 0.055793 Ba\n0.287630 0.594062 0.616645 Ba\n0.671411 0.349218 0.312649 Ba\n0.812147 0.644797 0.886679 Li\n0.965720 0.969653 0.498962 Ti\n0.356265 0.707251 0.158054 Ti\n0.596666 0.185461 0.764206 Ti\n0.064481 0.634522 0.042085 O\n0.176522 0.357165 0.342451 O\n0.552100 0.106898 0.011164 O\n0.689939 0.860426 0.347175 O\n0.290621 0.056058 0.653235 O\n0.545492 0.616611 0.033803 O\n0.779855 0.554542 0.663739 O\n0.813270 0.076622 0.687468 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"volume": 228.36883546913486,
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"formula_full": "Ba3 Li1 Ti3 O8",
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"energy": -116.37828948,
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{
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