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{
"id": "mp-11512",
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"formula_full": "Li1 Al2 Ir1",
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{
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"structure_string": "Sr5 Ir6 O18\n1.0\n-4.703417 4.703417 4.703417\n4.703417 -4.703417 4.703417\n4.703417 4.703417 -4.703417\nSr Ir O\n5 6 18\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.844672 0.344672 Ir\n0.155328 0.655328 0.500000 Ir\n0.344672 0.500000 0.844672 Ir\n0.655328 0.500000 0.155328 Ir\n0.500000 0.155328 0.655328 Ir\n0.844672 0.344672 0.500000 Ir\n0.665099 0.711355 0.376454 O\n0.288645 0.623546 0.334901 O\n0.000000 0.347936 0.347936 O\n0.000000 0.652064 0.652064 O\n0.288645 0.953744 0.665099 O\n0.347936 0.347936 0.000000 O\n0.652064 0.652064 0.000000 O\n0.334901 0.711355 0.046256 O\n0.953744 0.665099 0.288645 O\n0.623546 0.334901 0.288645 O\n0.046256 0.334901 0.711355 O\n0.376454 0.665099 0.711355 O\n0.665099 0.288645 0.953744 O\n0.652064 0.000000 0.652064 O\n0.711355 0.046256 0.334901 O\n0.711355 0.376454 0.665099 O\n0.347936 0.000000 0.347936 O\n0.334901 0.288645 0.623546 O\n",
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"elements": [
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"formula_full": "Sr5 Ir6 O18",
"formula_reduced": "Sr5(IrO3)6",
"formula_anonymous": "A5B6C18",
"energy": -204.10565025,
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"updated_at": "2021-11-28T01:34:35.368000Z",
"spacegroup": 204
},
{
"id": "mp-1079111",
"created_at": "2022-09-04T14:39:33.343532Z",
"structure_string": "Eu2 Ti2 O6\n1.0\n-2.768896 2.768896 3.967107\n2.768896 -2.768896 3.967107\n2.768896 2.768896 -3.967107\nEu Ti O\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Eu\n0.750000 0.250000 0.500000 Eu\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.713517 0.213517 0.927034 O\n0.286483 0.786483 0.072966 O\n0.213517 0.286483 0.500000 O\n0.786483 0.713517 0.500000 O\n",
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"elements": [
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"density": 6.76525817299009,
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"volume": 121.65982669729743,
"volume_molar": 7.326526012083311,
"formula_full": "Eu2 Ti2 O6",
"formula_reduced": "EuTiO3",
"formula_anonymous": "ABC3",
"energy": -101.64019363,
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"updated_at": "2021-11-28T01:34:33.351000Z",
"spacegroup": 140
},
{
"id": "mp-1234260",
"created_at": "2022-09-04T14:39:33.344922Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.606677 -0.145588 -0.180417\n4.398698 -7.585270 -0.004530\n4.463541 -2.506291 -7.156266\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.254734 0.628456 0.244791 Mg\n0.045705 0.652017 0.655571 Mn\n0.458994 0.860065 0.838925 Mn\n0.936621 0.351164 0.351732 Mn\n0.566333 0.137165 0.151206 V\n0.996238 0.007032 0.992676 Cr\n0.504591 0.495537 0.504670 Cr\n0.254952 0.239981 0.549025 P\n0.249577 0.954516 0.248884 P\n0.239861 0.540386 0.960099 P\n0.724650 0.448883 0.069188 P\n0.756099 0.060347 0.747571 P\n0.777344 0.741503 0.426077 P\n0.063545 0.104853 0.322229 O\n0.051148 0.495737 0.096330 O\n0.081284 0.321450 0.495049 O\n0.211723 0.102653 0.756309 O\n0.440956 0.142305 0.411042 O\n0.298462 0.407989 0.529848 O\n0.212857 0.925486 0.106666 O\n0.289433 0.744956 0.392340 O\n0.525592 0.592244 0.055008 O\n0.295002 0.555643 0.754348 O\n0.767014 0.245910 0.078386 O\n0.569422 0.029061 0.818305 O\n0.431677 0.996362 0.174925 O\n0.199229 0.735784 0.970242 O\n0.702110 0.425683 0.267686 O\n0.402491 0.392793 0.034580 O\n0.727848 0.262747 0.590527 O\n0.778950 0.086653 0.900333 O\n0.732689 0.591381 0.419082 O\n0.619185 0.796517 0.597612 O\n0.787709 0.901967 0.230002 O\n0.980498 0.675346 0.427683 O\n0.888731 0.510505 0.902208 O\n0.942365 0.910354 0.678844 O\n",
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.3105590417165884,
"density_atomic": 0.08071686999888757,
"volume": 458.39240298230015,
"volume_molar": 7.46082047047042,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.60612912,
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"updated_at": "2021-11-28T01:34:25.237000Z",
"spacegroup": 1
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{
"id": "mp-1294540",
"created_at": "2022-09-04T14:39:33.352021Z",
"structure_string": "Na8 Co4 O12\n1.0\n-5.414448 0.047314 0.056847\n0.856532 -4.633852 5.412827\n0.773373 4.478275 5.293036\nNa Co O\n8 4 12\ndirect\n0.252708 0.747512 0.751592 Na\n0.751279 0.250941 0.250360 Na\n0.005866 0.999284 0.998042 Na\n0.495946 0.499214 0.501505 Na\n0.247141 0.086195 0.404367 Na\n0.742272 0.587431 0.903513 Na\n0.251798 0.412886 0.097496 Na\n0.754958 0.913694 0.592902 Na\n0.523113 0.840767 0.174779 Co\n0.983528 0.670087 0.327839 Co\n0.998760 0.327575 0.668858 Co\n0.490052 0.162665 0.833479 Co\n0.590322 0.898010 0.908246 O\n0.084917 0.388236 0.412744 O\n0.910322 0.622020 0.583382 O\n0.416741 0.107275 0.094904 O\n0.384609 0.802955 0.402017 O\n0.838694 0.286787 0.901711 O\n0.330701 0.402128 0.789771 O\n0.866938 0.921119 0.290195 O\n0.100638 0.692234 0.096694 O\n0.660897 0.211742 0.593093 O\n0.189059 0.074100 0.718444 O\n0.628742 0.595142 0.204067 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.8405975920871365,
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"volume": 264.4531980229353,
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"formula_full": "Na8 Co4 O12",
"formula_reduced": "Na2CoO3",
"formula_anonymous": "AB2C3",
"energy": -133.45702171,
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{
"id": "mp-1211342",
"created_at": "2022-09-04T14:39:33.354663Z",
"structure_string": "K1 Sc1 S2 O8\n1.0\n4.259257 2.684489 -0.309754\n4.259257 -2.684489 -0.309754\n0.070408 0.000000 -8.182483\nK Sc S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.369470 0.369470 0.797522 S\n0.630530 0.630530 0.202478 S\n0.313532 0.313532 0.633802 O\n0.686468 0.686468 0.366198 O\n0.695409 0.243498 0.819661 O\n0.304591 0.756502 0.180339 O\n0.756502 0.304591 0.180339 O\n0.243498 0.695409 0.819661 O\n0.240150 0.240150 0.931097 O\n0.759850 0.759850 0.068903 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.452458533474597,
"density_atomic": 0.06417154875433394,
"volume": 186.99875930903974,
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"formula_full": "K1 Sc1 S2 O8",
"formula_reduced": "KSc(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -85.43155766999999,
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"updated_at": "2021-11-28T01:34:31.212000Z",
"spacegroup": 12
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{
"id": "mp-759921",
"created_at": "2022-09-04T14:39:34.571624Z",
"structure_string": "Co6 O8 F4\n1.0\n5.440070 0.000000 0.000000\n1.198502 5.320306 0.000000\n1.813993 1.419959 6.418317\nCo O F\n6 8 4\ndirect\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.203123 0.126481 0.332220 Co\n0.177952 0.167758 0.827682 Co\n0.822048 0.832242 0.172318 Co\n0.796877 0.873519 0.667780 Co\n0.406913 0.386342 0.298189 O\n0.718350 0.741807 0.963598 O\n0.069409 0.065769 0.626935 O\n0.281650 0.258193 0.036402 O\n0.593087 0.613658 0.701811 O\n0.930591 0.934231 0.373065 O\n0.481425 0.839058 0.336849 O\n0.518575 0.160942 0.663151 O\n0.179303 0.799822 0.010229 F\n0.870543 0.456292 0.334652 F\n0.820697 0.200178 0.989771 F\n0.129457 0.543708 0.665348 F\n",
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"density": 4.98425484798646,
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"volume": 185.76430313954205,
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"formula_full": "Co6 O8 F4",
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{
"id": "mp-1217030",
"created_at": "2022-09-04T14:39:34.582490Z",
"structure_string": "Ti1 Bi2 O4 F2\n1.0\n-1.935348 1.935348 7.825313\n1.935348 -1.935348 7.825313\n1.935348 1.935348 -7.825313\nTi Bi O F\n1 2 4 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.668381 0.668381 0.000000 Bi\n0.331619 0.331619 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.872695 0.872695 0.000000 F\n0.127305 0.127305 0.000000 F\n",
"nsites": 9,
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"formula_full": "Ti1 Bi2 O4 F2",
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{
"id": "mp-1210683",
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"structure_string": "Nd4 Rh6 Pb19\n1.0\n-5.937661 5.937661 5.937661\n5.937661 -5.937661 5.937661\n5.937661 5.937661 -5.937661\nNd Rh Pb\n4 6 19\ndirect\n0.659268 0.659268 0.659268 Nd\n0.340732 0.000000 0.000000 Nd\n0.000000 0.340732 0.000000 Nd\n0.000000 0.000000 0.340732 Nd\n0.379106 0.879106 0.500000 Rh\n0.620894 0.120894 0.500000 Rh\n0.879106 0.500000 0.379106 Rh\n0.120894 0.500000 0.620894 Rh\n0.500000 0.379106 0.879106 Rh\n0.500000 0.620894 0.120894 Rh\n0.693475 0.693475 0.000000 Pb\n0.306525 0.306525 0.000000 Pb\n0.693475 0.000000 0.693475 Pb\n0.306525 0.000000 0.306525 Pb\n0.000000 0.693475 0.693475 Pb\n0.000000 0.306525 0.306525 Pb\n0.000000 0.000000 0.000000 Pb\n0.371324 0.601104 0.331333 Pb\n0.628676 0.960009 0.229781 Pb\n0.730229 0.398896 0.770219 Pb\n0.601104 0.331333 0.371324 Pb\n0.269771 0.039991 0.668667 Pb\n0.960009 0.229781 0.628676 Pb\n0.398896 0.770219 0.730229 Pb\n0.039991 0.668667 0.269771 Pb\n0.331333 0.371324 0.601104 Pb\n0.770219 0.730229 0.398896 Pb\n0.668667 0.269771 0.039991 Pb\n0.229781 0.628676 0.960009 Pb\n",
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"volume": 837.348385831263,
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{
"id": "mp-1180332",
"created_at": "2022-09-04T14:39:34.589548Z",
"structure_string": "Mg1 Al1 Cu3 Se4\n1.0\n5.785495 0.000000 0.000000\n0.000000 5.785495 0.000000\n0.000000 0.000000 5.785495\nMg Al Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.241947 0.241947 0.241947 Se\n0.758053 0.758053 0.241947 Se\n0.241947 0.758053 0.758053 Se\n0.758053 0.241947 0.758053 Se\n",
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{
"id": "mp-1199018",
"created_at": "2022-09-04T14:39:34.593607Z",
"structure_string": "Ba16 Cr4 Ga8 S24 F16\n1.0\n6.242660 0.000000 0.000000\n0.000000 13.265562 0.000000\n0.000000 0.000000 18.717706\nBa Cr Ga S F\n16 4 8 24 16\ndirect\n0.268660 0.748804 0.078246 Ba\n0.231340 0.248804 0.421754 Ba\n0.731340 0.251196 0.578246 Ba\n0.768660 0.751196 0.921754 Ba\n0.731340 0.251196 0.921754 Ba\n0.768660 0.751196 0.578246 Ba\n0.268660 0.748804 0.421754 Ba\n0.231340 0.248804 0.078246 Ba\n0.756445 0.000008 0.077865 Ba\n0.743555 0.500008 0.422135 Ba\n0.243555 0.999992 0.577865 Ba\n0.256445 0.499992 0.922135 Ba\n0.243555 0.999992 0.922135 Ba\n0.256445 0.499992 0.577865 Ba\n0.756445 0.000008 0.422135 Ba\n0.743555 0.500008 0.077865 Ba\n0.497337 0.124968 0.250000 Cr\n0.002663 0.624968 0.250000 Cr\n0.502663 0.875032 0.750000 Cr\n0.997337 0.375032 0.750000 Cr\n0.654690 0.799035 0.250000 Ga\n0.845310 0.299035 0.250000 Ga\n0.345310 0.200965 0.750000 Ga\n0.154690 0.700965 0.750000 Ga\n0.151695 0.949914 0.250000 Ga\n0.348305 0.449914 0.250000 Ga\n0.848305 0.050086 0.750000 Ga\n0.651695 0.550086 0.750000 Ga\n0.283507 0.028108 0.348227 S\n0.216493 0.528108 0.151773 S\n0.716493 0.971892 0.848227 S\n0.783507 0.471892 0.651773 S\n0.716493 0.971892 0.651773 S\n0.783507 0.471892 0.848227 S\n0.283507 0.028108 0.151773 S\n0.216493 0.528108 0.348227 S\n0.788687 0.721680 0.151716 S\n0.711313 0.221680 0.348284 S\n0.211313 0.278320 0.651716 S\n0.288687 0.778320 0.848284 S\n0.211313 0.278320 0.848284 S\n0.288687 0.778320 0.651716 S\n0.788687 0.721680 0.348284 S\n0.711313 0.221680 0.151716 S\n0.284051 0.786884 0.250000 S\n0.215949 0.286884 0.250000 S\n0.715949 0.213116 0.750000 S\n0.784051 0.713116 0.750000 S\n0.781387 0.962664 0.250000 S\n0.718613 0.462664 0.250000 S\n0.218613 0.037336 0.750000 S\n0.281387 0.537336 0.750000 S\n0.013313 0.874704 0.003599 F\n0.486687 0.374704 0.496401 F\n0.986687 0.125296 0.503599 F\n0.513313 0.625296 0.996401 F\n0.986687 0.125296 0.996401 F\n0.513313 0.625296 0.503599 F\n0.013313 0.874704 0.496401 F\n0.486687 0.374704 0.003599 F\n0.010771 0.625351 0.998319 F\n0.489229 0.125351 0.501681 F\n0.989229 0.374649 0.498319 F\n0.510771 0.874649 0.001681 F\n0.989229 0.374649 0.001681 F\n0.510771 0.874649 0.498319 F\n0.010771 0.625351 0.501681 F\n0.489229 0.125351 0.998319 F\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Ba",
"Cr",
"Ga",
"S",
"F"
],
"chemical_system": "Ba-Cr-F-Ga-S",
"density": 4.324240565400157,
"density_atomic": 0.04386932531751972,
"volume": 1550.0580304763296,
"volume_molar": 13.727452420142393,
"formula_full": "Ba16 Cr4 Ga8 S24 F16",
"formula_reduced": "Ba4CrGa2(S3F2)2",
"formula_anonymous": "AB2C4D4E6",
"energy": -386.90908987,
"energy_per_atom": -5.689839556911765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.44908987,
"band_gap": 2.1491,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9911292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.869000Z",
"spacegroup": 62
},
{
"id": "mp-729934",
"created_at": "2022-09-04T14:39:34.594580Z",
"structure_string": "Pt1 C4 N2 Cl6\n1.0\n-3.373048 4.256886 5.132116\n3.373048 -4.256886 5.132116\n3.373048 4.256886 -5.132116\nPt C N Cl\n1 4 2 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.102661 0.377976 0.724685 C\n0.346710 0.622024 0.724685 C\n0.653290 0.377976 0.275315 C\n0.897339 0.622024 0.275315 C\n0.227349 0.500000 0.727349 N\n0.772651 0.500000 0.272651 N\n0.835995 0.079741 0.243746 Cl\n0.164005 0.920259 0.756254 Cl\n0.835995 0.592248 0.756254 Cl\n0.164005 0.407752 0.243746 Cl\n0.276463 0.000000 0.276463 Cl\n0.723537 0.000000 0.723537 Cl\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Pt",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Pt",
"density": 2.7258139276491207,
"density_atomic": 0.04410342888186556,
"volume": 294.7616620653579,
"volume_molar": 13.654586304685672,
"formula_full": "Pt1 C4 N2 Cl6",
"formula_reduced": "PtC4(NCl3)2",
"formula_anonymous": "AB2C4D6",
"energy": -65.06261453,
"energy_per_atom": -5.004816502307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.65661453,
"band_gap": 0.7987,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.797000Z",
"spacegroup": 71
}
]
}