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{
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"results": [
{
"id": "mp-769567",
"created_at": "2022-09-04T14:47:56.357892Z",
"structure_string": "Li10 Ti11 Cr9 O40\n1.0\n4.202520 -4.216064 -0.007491\n-4.212437 -0.017359 -4.212249\n12.663925 16.898060 -12.593714\nLi Ti Cr O\n10 11 9 40\ndirect\n0.849902 0.676464 0.024164 Li\n0.949506 0.723301 0.174957 Li\n0.450494 0.476699 0.425043 Li\n0.249973 0.876361 0.625463 Li\n0.651481 0.077242 0.225480 Li\n0.748519 0.122759 0.374520 Li\n0.550098 0.523536 0.575836 Li\n0.351318 0.923723 0.775530 Li\n0.048682 0.276277 0.824470 Li\n0.150027 0.323639 0.974537 Li\n0.200000 0.600000 0.300000 Ti\n0.492637 0.998386 0.999288 Ti\n0.402505 0.205190 0.101342 Ti\n0.902547 0.202487 0.100604 Ti\n0.700000 0.600000 0.300000 Ti\n0.997495 0.994810 0.498658 Ti\n0.497453 0.997513 0.499396 Ti\n0.601925 0.801805 0.899943 Ti\n0.798075 0.398195 0.700057 Ti\n0.907363 0.201614 0.600712 Ti\n0.700000 0.600000 0.800000 Ti\n0.399765 0.699908 0.099503 Cr\n0.300296 0.400876 0.200391 Cr\n0.099704 0.799124 0.399609 Cr\n0.200000 0.100000 0.300000 Cr\n0.000235 0.500092 0.500497 Cr\n0.300688 0.400815 0.700214 Cr\n0.099312 0.799185 0.899786 Cr\n0.799308 0.899425 0.700042 Cr\n0.600692 0.300575 0.899958 Cr\n0.236840 0.873920 0.051544 O\n0.688897 0.874710 0.051894 O\n0.000574 0.744770 0.257300 O\n0.201747 0.346140 0.057303 O\n0.109614 0.528178 0.146313 O\n0.364295 0.925947 0.346811 O\n0.113236 0.078594 0.146522 O\n0.565351 0.528287 0.146632 O\n0.487144 0.721457 0.253911 O\n0.684612 0.317736 0.052568 O\n0.035705 0.274053 0.253189 O\n0.399426 0.455230 0.342700 O\n0.290386 0.671822 0.453687 O\n0.491429 0.273522 0.253391 O\n0.198253 0.853860 0.542697 O\n0.597981 0.053271 0.142382 O\n0.908571 0.926478 0.346609 O\n0.163160 0.326080 0.548456 O\n0.715388 0.882264 0.547432 O\n0.912856 0.478543 0.346089 O\n0.286764 0.121406 0.453478 O\n0.079359 0.517340 0.651611 O\n0.834649 0.671713 0.453368 O\n0.082044 0.067698 0.650924 O\n0.711103 0.325290 0.548106 O\n0.802019 0.146729 0.457618 O\n0.518252 0.731640 0.748962 O\n0.608376 0.548198 0.657726 O\n0.408624 0.948111 0.857905 O\n0.964801 0.727050 0.748399 O\n0.520847 0.282522 0.748197 O\n0.320641 0.682660 0.948389 O\n0.435199 0.472950 0.851601 O\n0.879153 0.917478 0.851803 O\n0.635384 0.072953 0.651564 O\n0.881748 0.468360 0.851038 O\n0.991376 0.251889 0.742095 O\n0.791624 0.651802 0.942274 O\n0.317956 0.132302 0.949076 O\n0.764616 0.127047 0.948436 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.776807171145659,
"density_atomic": 0.09343997977281017,
"volume": 749.1439977855078,
"volume_molar": 6.444929434533509,
"formula_full": "Li10 Ti11 Cr9 O40",
"formula_reduced": "Li10Ti11Cr9O40",
"formula_anonymous": "A9B10C11D40",
"energy": -595.26359309,
"energy_per_atom": -8.503765615571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.79259309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.999131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.747000Z",
"spacegroup": 2
},
{
"id": "mp-1247583",
"created_at": "2022-09-04T14:40:40.037461Z",
"structure_string": "Ca8 Ti2 Mn6 O20\n1.0\n7.833956 0.005273 -0.061918\n0.001017 7.765796 0.022617\n-0.057380 0.017625 8.038347\nCa Ti Mn O\n8 2 6 20\ndirect\n0.237040 0.269206 0.230871 Ca\n0.219376 0.296936 0.702761 Ca\n0.248077 0.728122 0.254636 Ca\n0.229562 0.732166 0.689571 Ca\n0.741162 0.252293 0.296258 Ca\n0.752237 0.298002 0.715113 Ca\n0.741988 0.746800 0.295760 Ca\n0.763773 0.730542 0.718394 Ca\n0.991076 0.015146 0.993357 Ti\n0.560399 0.001428 0.020437 Ti\n0.001104 0.997622 0.519870 Mn\n0.983476 0.497070 0.982198 Mn\n0.991513 0.503324 0.469332 Mn\n0.498011 0.003142 0.534768 Mn\n0.486417 0.518990 0.984996 Mn\n0.484988 0.503006 0.501260 Mn\n0.999492 0.880299 0.811812 O\n0.921824 0.488964 0.218996 O\n0.019694 0.524084 0.731513 O\n0.784381 0.998218 0.114535 O\n0.583101 0.009442 0.799065 O\n0.427448 0.508073 0.744399 O\n0.157322 0.990401 0.148989 O\n0.252397 0.026352 0.579802 O\n0.232769 0.509833 0.051959 O\n0.249143 0.469762 0.437678 O\n0.745023 0.966706 0.489987 O\n0.738053 0.514119 0.923865 O\n0.729441 0.530641 0.506622 O\n0.006461 0.230687 0.916216 O\n0.966177 0.250199 0.499952 O\n0.024305 0.753936 0.449273 O\n0.494474 0.210382 0.106485 O\n0.530942 0.253204 0.494744 O\n0.499797 0.785051 0.094062 O\n0.457558 0.755853 0.470462 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.619839259438103,
"density_atomic": 0.07362002612239175,
"volume": 488.997381502565,
"volume_molar": 8.180030729666298,
"formula_full": "Ca8 Ti2 Mn6 O20",
"formula_reduced": "Ca4TiMn3O10",
"formula_anonymous": "AB3C4D10",
"energy": -287.21615572,
"energy_per_atom": -7.978226547777778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -263.46815572,
"band_gap": 0.0181,
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"is_magnetic": true,
"total_magnetization": 25.9991365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.690000Z",
"spacegroup": 1
},
{
"id": "mp-1100481",
"created_at": "2022-09-04T14:42:11.749195Z",
"structure_string": "Li9 Mn7 O16\n1.0\n11.476372 0.000000 0.000000\n0.000000 5.277100 0.000000\n0.000000 2.129945 4.894389\nLi Mn O\n9 7 16\ndirect\n0.248203 0.500000 0.000000 Li\n0.375949 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.624051 0.500000 0.500000 Li\n0.751797 0.500000 0.000000 Li\n0.878714 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.121286 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.123394 0.000000 0.000000 Mn\n0.876606 0.000000 0.000000 Mn\n0.246953 0.000000 0.500000 Mn\n0.373788 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.626212 0.000000 0.000000 Mn\n0.753047 0.000000 0.500000 Mn\n0.247252 0.235335 0.774370 O\n0.374802 0.232817 0.275847 O\n0.500000 0.234578 0.778654 O\n0.625198 0.232817 0.275847 O\n0.752748 0.235335 0.774370 O\n0.870230 0.208339 0.235373 O\n0.000000 0.236368 0.780307 O\n0.129770 0.208339 0.235373 O\n0.247252 0.764665 0.225630 O\n0.374802 0.767183 0.724153 O\n0.500000 0.765422 0.221346 O\n0.625198 0.767183 0.724153 O\n0.752748 0.764665 0.225630 O\n0.870230 0.791661 0.764627 O\n0.000000 0.763632 0.219693 O\n0.129770 0.791661 0.764627 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9384186868660676,
"density_atomic": 0.10795718543441632,
"volume": 296.41380396527575,
"volume_molar": 5.578267658393552,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.02198176,
"energy_per_atom": -7.15693693,
"energy_above_hull": null,
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"energy_uncorrected": -206.35398176,
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"is_magnetic": true,
"total_magnetization": 25.9991367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.452000Z",
"spacegroup": 10
},
{
"id": "mp-1100501",
"created_at": "2022-09-04T14:44:06.522105Z",
"structure_string": "Li9 Mn7 O16\n1.0\n3.006721 0.000000 0.000000\n0.670919 9.920877 0.000000\n0.623112 2.110627 9.945495\nLi Mn O\n9 7 16\ndirect\n0.006464 0.254861 0.875004 Li\n0.503320 0.752246 0.875432 Li\n0.496680 0.247754 0.124568 Li\n0.993536 0.745139 0.124996 Li\n0.010685 0.241696 0.387741 Li\n0.512147 0.758275 0.380241 Li\n0.487853 0.241725 0.619759 Li\n0.989315 0.758304 0.612259 Li\n0.500000 0.000000 0.500000 Li\n0.996691 0.001634 0.740939 Mn\n0.003309 0.998366 0.259061 Mn\n0.499192 0.501861 0.749586 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500808 0.498139 0.250414 Mn\n0.000000 0.500000 0.500000 Mn\n0.467435 0.105770 0.809970 O\n0.035953 0.618102 0.820229 O\n0.029050 0.113629 0.066170 O\n0.532970 0.618555 0.069604 O\n0.473305 0.107522 0.302679 O\n0.034452 0.615004 0.318241 O\n0.006688 0.118159 0.577345 O\n0.534201 0.619334 0.568770 O\n0.467030 0.381445 0.930396 O\n0.970950 0.886371 0.933830 O\n0.964047 0.381898 0.179771 O\n0.532565 0.894230 0.190030 O\n0.465799 0.380666 0.431230 O\n0.993312 0.881841 0.422655 O\n0.965548 0.384996 0.681759 O\n0.526695 0.892478 0.697321 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.935054111032638,
"density_atomic": 0.10786495802894287,
"volume": 296.66724564444365,
"volume_molar": 5.583037225476052,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.46395024,
"energy_per_atom": -7.139498445,
"energy_above_hull": null,
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"energy_uncorrected": -205.79595024,
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"updated_at": "2021-11-28T01:36:32.756000Z",
"spacegroup": 2
},
{
"id": "mp-1177924",
"created_at": "2022-09-04T14:44:08.553977Z",
"structure_string": "Li4 Mn6 W2 O16\n1.0\n0.000292 -3.520353 4.978091\n6.216682 0.073989 0.052674\n0.128377 7.108220 5.025829\nLi Mn W O\n4 6 2 16\ndirect\n0.999995 0.269767 0.134962 Li\n0.499997 0.769744 0.634983 Li\n0.999998 0.730234 0.865040 Li\n0.499998 0.230253 0.365017 Li\n0.000044 0.500012 0.499992 Mn\n0.500016 0.000015 0.999964 Mn\n0.250131 0.750352 0.250095 Mn\n0.749857 0.249643 0.749913 Mn\n0.749875 0.750338 0.250111 Mn\n0.250143 0.249635 0.749927 Mn\n0.499998 0.500008 0.999997 W\n0.000005 0.000003 0.499996 W\n0.000011 0.546143 0.273522 O\n0.500020 0.046030 0.773476 O\n0.999972 0.453846 0.726479 O\n0.499987 0.953977 0.226523 O\n0.224370 0.772863 0.498776 O\n0.724383 0.272847 0.998742 O\n0.775642 0.772838 0.498726 O\n0.275635 0.272822 0.998698 O\n0.000015 0.997791 0.274260 O\n0.500019 0.497741 0.774248 O\n0.999974 0.002202 0.725739 O\n0.499980 0.502255 0.225749 O\n0.224348 0.227164 0.501275 O\n0.724358 0.727182 0.001305 O\n0.775619 0.227136 0.501231 O\n0.275614 0.727155 0.001254 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-W",
"density": 4.938166692813204,
"density_atomic": 0.08487463681201611,
"volume": 329.89831888194783,
"volume_molar": 7.095336117123057,
"formula_full": "Li4 Mn6 W2 O16",
"formula_reduced": "Li2Mn3WO8",
"formula_anonymous": "AB2C3D8",
"energy": -227.24632315,
"energy_per_atom": -8.1159401125,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -197.37032315,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:27.875000Z",
"spacegroup": 166
},
{
"id": "mp-777345",
"created_at": "2022-09-04T14:39:10.824317Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n5.059064 0.000000 0.000000\n-0.013994 8.720757 0.000000\n-1.705162 -2.874151 19.253027\nLi Ti Cr O\n32 3 13 48\ndirect\n0.990935 0.169316 0.249145 Li\n0.872843 0.374997 0.375617 Li\n0.747171 0.250658 0.999813 Li\n0.742736 0.919097 0.999755 Li\n0.994614 0.170929 0.750244 Li\n0.751790 0.578916 0.500284 Li\n0.875917 0.376043 0.875308 Li\n0.743033 0.252979 0.500250 Li\n0.746395 0.921680 0.500417 Li\n0.626842 0.126072 0.125148 Li\n0.760714 0.581831 0.000100 Li\n0.510391 0.333397 0.250134 Li\n0.625845 0.126110 0.625162 Li\n0.502151 0.999193 0.250383 Li\n0.485306 0.666760 0.249672 Li\n0.512910 0.331945 0.749702 Li\n0.374659 0.873735 0.374762 Li\n0.499360 0.999495 0.749595 Li\n0.250016 0.748162 0.000670 Li\n0.492414 0.668034 0.749543 Li\n0.243269 0.420981 0.000906 Li\n0.377603 0.874524 0.874260 Li\n0.253288 0.078397 0.499337 Li\n0.258062 0.746636 0.499818 Li\n0.127826 0.624360 0.124900 Li\n0.248098 0.422020 0.499893 Li\n0.008592 0.830775 0.250191 Li\n0.255431 0.080093 0.000616 Li\n0.127659 0.624710 0.624159 Li\n0.002622 0.499833 0.249250 Li\n0.005065 0.830211 0.751189 Li\n0.994237 0.500852 0.750722 Li\n0.873098 0.710833 0.373910 Ti\n0.378350 0.539040 0.876775 Ti\n0.128368 0.289271 0.626549 Ti\n0.876294 0.047175 0.374957 Cr\n0.878720 0.711800 0.875157 Cr\n0.870976 0.046846 0.874148 Cr\n0.622334 0.797358 0.124446 Cr\n0.629756 0.462014 0.125639 Cr\n0.622122 0.796925 0.624075 Cr\n0.628729 0.461580 0.624976 Cr\n0.372428 0.538155 0.374549 Cr\n0.376620 0.202874 0.375531 Cr\n0.371443 0.202630 0.874707 Cr\n0.121426 0.953037 0.124366 Cr\n0.130749 0.288485 0.125763 Cr\n0.122461 0.952444 0.624654 Cr\n0.964456 0.101907 0.068900 O\n0.934613 0.787450 0.068691 O\n0.921071 0.424776 0.068715 O\n0.964644 0.103326 0.568806 O\n0.815637 0.961326 0.181426 O\n0.829076 0.321338 0.182548 O\n0.934736 0.787495 0.568533 O\n0.919581 0.428593 0.567634 O\n0.781218 0.643734 0.180279 O\n0.713052 0.859845 0.318304 O\n0.816493 0.959706 0.681409 O\n0.825633 0.321576 0.683760 O\n0.674218 0.533399 0.318659 O\n0.684149 0.174922 0.317641 O\n0.782646 0.642030 0.679599 O\n0.711971 0.860537 0.818658 O\n0.465318 0.610294 0.068939 O\n0.570173 0.713416 0.431216 O\n0.566255 0.075501 0.432321 O\n0.681004 0.537155 0.818892 O\n0.682644 0.174810 0.817677 O\n0.433231 0.925153 0.067460 O\n0.421027 0.286991 0.069560 O\n0.537105 0.389067 0.430809 O\n0.462138 0.610731 0.568761 O\n0.575763 0.717279 0.931321 O\n0.564285 0.075192 0.932167 O\n0.315918 0.826776 0.182231 O\n0.328895 0.465425 0.181113 O\n0.433449 0.924856 0.567446 O\n0.430437 0.287041 0.568776 O\n0.536847 0.390317 0.931907 O\n0.283046 0.143495 0.180693 O\n0.217217 0.357623 0.320120 O\n0.315211 0.825127 0.681978 O\n0.325590 0.467253 0.681348 O\n0.174638 0.678265 0.316066 O\n0.182936 0.039531 0.318173 O\n0.287718 0.140227 0.681605 O\n0.215935 0.353343 0.818821 O\n0.080819 0.571658 0.432171 O\n0.064653 0.212163 0.431082 O\n0.169598 0.678592 0.817623 O\n0.183647 0.037323 0.818733 O\n0.035933 0.896950 0.431142 O\n0.075650 0.571451 0.933842 O\n0.065319 0.209743 0.931447 O\n0.032738 0.892074 0.929845 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5376620778536454,
"density_atomic": 0.11301806162104427,
"volume": 849.4217527981788,
"volume_molar": 5.328476416621412,
"formula_full": "Li32 Ti3 Cr13 O48",
"formula_reduced": "Li32Ti3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -675.63514556,
"energy_per_atom": -7.037866099583333,
"energy_above_hull": null,
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"energy_uncorrected": -616.67214556,
"band_gap": 1.0789,
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"total_magnetization": 25.999242,
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"updated_at": "2021-11-28T01:34:40.753000Z",
"spacegroup": 1
},
{
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