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{
"id": "mp-720205",
"created_at": "2022-09-04T14:47:09.572828Z",
"structure_string": "Sr6 Tm6 Al8 Si16 N34 O8\n1.0\n6.090356 0.000000 0.000000\n2.651842 5.845339 0.000000\n1.001440 1.127452 28.483632\nSr Tm Al Si N O\n6 6 8 16 34 8\ndirect\n0.392833 0.323283 0.622235 Sr\n0.354133 0.250844 0.962887 Sr\n0.227713 0.378762 0.297918 Sr\n0.697291 0.583983 0.450304 Sr\n0.670865 0.727528 0.125896 Sr\n0.685733 0.608701 0.790741 Sr\n0.223249 0.400715 0.080137 Tm\n0.377583 0.141215 0.415502 Tm\n0.446801 0.163999 0.743133 Tm\n0.765424 0.554335 0.925393 Tm\n0.733186 0.636306 0.569251 Tm\n0.624311 0.795607 0.244859 Tm\n0.680493 0.235980 0.199958 Al\n0.657665 0.139821 0.518798 Al\n0.884052 0.802913 0.689988 Al\n0.753755 0.870236 0.347539 Al\n0.882608 0.809200 0.012870 Al\n0.357338 0.840709 0.679022 Al\n0.374782 0.752111 0.352063 Al\n0.359834 0.817348 0.023027 Al\n0.965242 0.042664 0.758065 Si\n0.998238 0.957431 0.934334 Si\n0.669385 0.145837 0.851109 Si\n0.148592 0.159861 0.517860 Si\n0.239865 0.156987 0.186829 Si\n0.998309 0.991187 0.427056 Si\n0.141889 0.200718 0.850155 Si\n0.061430 0.018912 0.098808 Si\n0.220550 0.577509 0.527863 Si\n0.199910 0.663632 0.191574 Si\n0.250801 0.565128 0.871340 Si\n0.850681 0.392606 0.672905 Si\n0.768809 0.343160 0.349580 Si\n0.801138 0.387510 0.033878 Si\n0.987906 0.944308 0.605049 Si\n0.104691 0.913200 0.277673 Si\n0.478378 0.499859 0.027625 N\n0.067272 0.175157 0.909916 N\n0.667603 0.340370 0.986655 N\n0.941413 0.116749 0.818473 N\n0.121515 0.125922 0.583150 N\n0.890844 0.295335 0.610966 N\n0.961253 0.058057 0.488406 N\n0.212157 0.084835 0.245895 N\n0.828166 0.101384 0.307315 N\n0.862485 0.302508 0.091066 N\n0.764447 0.288799 0.724000 N\n0.962096 0.254649 0.394837 N\n0.060536 0.493163 0.684703 N\n0.742068 0.602961 0.323743 N\n0.999125 0.491852 0.011477 N\n0.040255 0.501401 0.847433 N\n0.036399 0.460377 0.508770 N\n0.126938 0.451964 0.165408 N\n0.193759 0.686001 0.922730 N\n0.110693 0.681542 0.579679 N\n0.024076 0.742087 0.242865 N\n0.995241 0.813732 0.072941 N\n0.105156 0.973092 0.161164 N\n0.814024 0.875908 0.751788 N\n0.781151 0.911096 0.409091 N\n0.553842 0.432054 0.866861 N\n0.523407 0.461342 0.524732 N\n0.514398 0.556541 0.200233 N\n0.440854 0.089550 0.826483 N\n0.441782 0.031347 0.497943 N\n0.551546 0.045690 0.180373 N\n0.329681 0.008469 0.070644 N\n0.260682 0.922382 0.738963 N\n0.292854 0.820106 0.414940 N\n0.712740 0.006050 0.578051 O\n0.745161 0.982903 0.901667 O\n0.657764 0.174232 0.266487 O\n0.559991 0.979868 0.672717 O\n0.434748 0.013798 0.341203 O\n0.591065 0.847563 0.985177 O\n0.568852 0.589751 0.651247 O\n0.476496 0.415311 0.364748 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Sr",
"Tm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr-Tm",
"density": 4.599570771357809,
"density_atomic": 0.07692134229785176,
"volume": 1014.0228663453571,
"volume_molar": 7.828959532038984,
"formula_full": "Sr6 Tm6 Al8 Si16 N34 O8",
"formula_reduced": "Sr3Tm3Al4Si8N17O4",
"formula_anonymous": "A3B3C4D4E8F17",
"energy": -589.6831657399999,
"energy_per_atom": -7.560040586410255,
"energy_above_hull": null,
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"energy_uncorrected": -571.91316574,
"band_gap": 1.6189999999999998,
"is_gap_direct": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.778000Z",
"spacegroup": 1
},
{
"id": "mp-1190660",
"created_at": "2022-09-04T14:47:09.578043Z",
"structure_string": "Tb6 Mn2 B14\n1.0\n1.727132 -7.901204 0.000000\n1.727132 7.901204 0.000000\n0.000000 0.000000 9.348373\nTb Mn B\n6 2 14\ndirect\n0.896217 0.103783 0.440623 Tb\n0.103783 0.896217 0.559377 Tb\n0.896217 0.103783 0.059377 Tb\n0.103783 0.896217 0.940623 Tb\n0.240554 0.759446 0.250000 Tb\n0.759446 0.240554 0.750000 Tb\n0.053614 0.946386 0.250000 Mn\n0.946386 0.053614 0.750000 Mn\n0.726866 0.273134 0.467778 B\n0.273134 0.726866 0.532222 B\n0.726866 0.273134 0.032222 B\n0.273134 0.726866 0.967778 B\n0.629810 0.370190 0.153464 B\n0.370190 0.629810 0.846537 B\n0.629810 0.370190 0.346537 B\n0.370190 0.629810 0.653463 B\n0.521866 0.478134 0.099410 B\n0.478134 0.521866 0.900590 B\n0.521866 0.478134 0.400590 B\n0.478134 0.521866 0.599410 B\n0.460372 0.539628 0.250000 B\n0.539628 0.460372 0.750000 B\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
"B"
],
"chemical_system": "B-Mn-Tb",
"density": 7.906106855021877,
"density_atomic": 0.08622592202655828,
"volume": 255.14369093349703,
"volume_molar": 6.984141912852068,
"formula_full": "Tb6 Mn2 B14",
"formula_reduced": "Tb3MnB7",
"formula_anonymous": "AB3C7",
"energy": -152.38286233,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:52.342000Z",
"spacegroup": 63
},
{
"id": "mp-1215968",
"created_at": "2022-09-04T14:47:09.569646Z",
"structure_string": "Y1 Be1 Cu4\n1.0\n2.529707 -4.381582 0.000000\n2.529707 4.381582 0.000000\n0.000000 0.000000 3.869766\nY Be Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.000000 Be\n0.666667 0.333333 0.000000 Cu\n0.009247 0.504623 0.500000 Cu\n0.495377 0.504623 0.500000 Cu\n0.495377 0.990753 0.500000 Cu\n",
"nsites": 6,
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"elements": [
"Y",
"Be",
"Cu"
],
"chemical_system": "Be-Cu-Y",
"density": 6.815563404667483,
"density_atomic": 0.06994157113378394,
"volume": 85.78589103357753,
"volume_molar": 8.61024518377043,
"formula_full": "Y1 Be1 Cu4",
"formula_reduced": "YBeCu4",
"formula_anonymous": "ABC4",
"energy": -27.53454225,
"energy_per_atom": -4.5890903750000005,
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"energy_uncorrected": -27.53454225,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.665000Z",
"spacegroup": 187
},
{
"id": "mp-554453",
"created_at": "2022-09-04T14:47:09.582594Z",
"structure_string": "Cr12 P12 O42\n1.0\n4.269027 10.248563 0.000000\n-4.269027 10.248563 0.000000\n0.000000 1.061106 9.368124\nCr P O\n12 12 42\ndirect\n0.367819 0.989368 0.810426 Cr\n0.698975 0.321910 0.976854 Cr\n0.021175 0.650919 0.160914 Cr\n0.989368 0.367819 0.310426 Cr\n0.010632 0.632181 0.689574 Cr\n0.301025 0.678090 0.023146 Cr\n0.321910 0.698975 0.476854 Cr\n0.650919 0.021175 0.660914 Cr\n0.632181 0.010632 0.189574 Cr\n0.978825 0.349081 0.839086 Cr\n0.678090 0.301025 0.523146 Cr\n0.349081 0.978825 0.339086 Cr\n0.381043 0.407319 0.323104 P\n0.618957 0.592681 0.676896 P\n0.250719 0.283512 0.530561 P\n0.407319 0.381043 0.823104 P\n0.283512 0.250719 0.030561 P\n0.749281 0.716488 0.469439 P\n0.955267 0.919170 0.852626 P\n0.044733 0.080830 0.147374 P\n0.716488 0.749281 0.969439 P\n0.919170 0.955267 0.352626 P\n0.592681 0.618957 0.176896 P\n0.080830 0.044733 0.647374 P\n0.084014 0.915986 0.750000 O\n0.210680 0.220860 0.421828 O\n0.730485 0.598901 0.557327 O\n0.598901 0.730485 0.057327 O\n0.810747 0.092417 0.911465 O\n0.779140 0.789320 0.078172 O\n0.189253 0.907583 0.088535 O\n0.413195 0.132659 0.605080 O\n0.901008 0.594199 0.366162 O\n0.401099 0.269515 0.942673 O\n0.071136 0.776905 0.965101 O\n0.542430 0.547223 0.093206 O\n0.744444 0.452356 0.785495 O\n0.789320 0.779140 0.578172 O\n0.586805 0.867341 0.394920 O\n0.092417 0.810747 0.411465 O\n0.547644 0.255556 0.714505 O\n0.452777 0.457570 0.406794 O\n0.870594 0.888562 0.258589 O\n0.776905 0.071136 0.465101 O\n0.763512 0.478677 0.240331 O\n0.521323 0.236488 0.259669 O\n0.452356 0.744445 0.285495 O\n0.478677 0.763512 0.740331 O\n0.269515 0.401099 0.442673 O\n0.594199 0.901008 0.866162 O\n0.236488 0.521323 0.759669 O\n0.888562 0.870594 0.758589 O\n0.223095 0.928864 0.534899 O\n0.111438 0.129406 0.241411 O\n0.867341 0.586805 0.894920 O\n0.098991 0.405801 0.633838 O\n0.547223 0.542430 0.593206 O\n0.220860 0.210680 0.921828 O\n0.928864 0.223095 0.034899 O\n0.405801 0.098992 0.133838 O\n0.915986 0.084014 0.250000 O\n0.457570 0.452777 0.906794 O\n0.129406 0.111438 0.741411 O\n0.132659 0.413195 0.105080 O\n0.255555 0.547644 0.214505 O\n0.907583 0.189253 0.588535 O\n",
"nsites": 66,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.3780797952813506,
"density_atomic": 0.08051363465146373,
"volume": 819.7369338213093,
"volume_molar": 7.479653335822318,
"formula_full": "Cr12 P12 O42",
"formula_reduced": "Cr2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -555.18437154,
"energy_per_atom": -8.411884417272727,
"energy_above_hull": null,
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"energy_uncorrected": -502.34237154,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.443000Z",
"spacegroup": 15
},
{
"id": "mp-1218102",
"created_at": "2022-09-04T14:47:09.595746Z",
"structure_string": "Sr1 Nd1 Mn2 O6\n1.0\n-2.731326 2.731326 3.986658\n2.731326 -2.731326 3.986658\n2.731326 2.731326 -3.986658\nSr Nd Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Nd\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.463225 0.060387 0.000000 O\n0.060387 0.463225 0.000000 O\n0.536775 0.536775 0.597162 O\n0.939613 0.939613 0.402838 O\n",
"nsites": 10,
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"elements": [
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"Mn",
"O"
],
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"density": 6.110036639081669,
"density_atomic": 0.08405894792988067,
"volume": 118.96413464919506,
"volume_molar": 7.164187642490458,
"formula_full": "Sr1 Nd1 Mn2 O6",
"formula_reduced": "SrNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -81.75169051,
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"spacegroup": 121
},
{
"id": "mp-754159",
"created_at": "2022-09-04T14:47:09.608524Z",
"structure_string": "Na4 Mn2 S4 O16\n1.0\n5.111029 4.119033 -0.136434\n-5.111005 4.119006 0.136437\n-3.897910 -0.000008 8.070180\nNa Mn S O\n4 2 4 16\ndirect\n0.309228 0.587961 0.559491 Na\n0.587961 0.309211 0.940520 Na\n0.412076 0.690840 0.059484 Na\n0.690839 0.412082 0.440531 Na\n0.078988 0.079049 0.250004 Mn\n0.920720 0.920725 0.749981 Mn\n0.024073 0.396827 0.820322 S\n0.603145 0.975972 0.320323 S\n0.396831 0.024074 0.679680 S\n0.975975 0.603150 0.179673 S\n0.285191 0.974292 0.810624 O\n0.025769 0.714715 0.310677 O\n0.974299 0.285203 0.689367 O\n0.714729 0.025755 0.189325 O\n0.239608 0.960190 0.532495 O\n0.039868 0.760449 0.032527 O\n0.960174 0.239600 0.967494 O\n0.760456 0.039872 0.467471 O\n0.261269 0.473796 0.866558 O\n0.526260 0.738761 0.366582 O\n0.473810 0.261268 0.633457 O\n0.738762 0.526252 0.133420 O\n0.585316 0.887474 0.755325 O\n0.112525 0.414640 0.255260 O\n0.887479 0.585321 0.744675 O\n0.414648 0.112521 0.244733 O\n",
"nsites": 26,
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],
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"volume": 335.41187217079204,
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"formula_full": "Na4 Mn2 S4 O16",
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"spacegroup": 15
},
{
"id": "mp-1643372",
"created_at": "2022-09-04T14:47:09.609658Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n0.000567 4.602744 -0.000265\n-0.662793 -0.000282 5.495651\n10.225705 0.001301 -0.059118\nLi Co O F\n2 6 4 12\ndirect\n0.999127 0.999036 0.999807 Li\n0.500536 0.998932 0.499475 Li\n0.008699 0.496909 0.495262 Co\n0.529603 0.734467 0.744299 Co\n0.025411 0.268508 0.754689 Co\n0.491359 0.496868 0.995352 Co\n0.970365 0.734481 0.244313 Co\n0.474687 0.268547 0.254587 Co\n0.687845 0.527506 0.170625 O\n0.190144 0.469071 0.333586 O\n0.812133 0.527659 0.670660 O\n0.309741 0.469152 0.833517 O\n0.190798 0.727064 0.077425 F\n0.688747 0.276446 0.423477 F\n0.309250 0.727096 0.577436 F\n0.811401 0.276541 0.923665 F\n0.299926 0.227047 0.075876 F\n0.802342 0.772965 0.425321 F\n0.200210 0.226971 0.575851 F\n0.697887 0.772740 0.925198 F\n0.775621 0.032847 0.182991 F\n0.275550 0.968142 0.316782 F\n0.724238 0.032900 0.683039 F\n0.224381 0.968104 0.816769 F\n",
"nsites": 24,
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"elements": [
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"volume": 258.4796176084573,
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"formula_full": "Li2 Co6 O4 F12",
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},
{
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{
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{
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{
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}