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{
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"results": [
{
"id": "mp-1195390",
"created_at": "2022-09-04T14:45:26.028195Z",
"structure_string": "H26 Pd5 C22 O16\n1.0\n9.515923 0.002773 -3.837033\n-5.261322 8.735548 -0.709473\n-0.136805 0.006122 10.984120\nH Pd C O\n26 5 22 16\ndirect\n0.891100 0.585094 0.161372 H\n0.108900 0.414906 0.838628 H\n0.892836 0.666484 0.312326 H\n0.107164 0.333516 0.687674 H\n0.720970 0.602211 0.146229 H\n0.279030 0.397789 0.853771 H\n0.007642 0.926214 0.387012 H\n0.992358 0.073786 0.612988 H\n0.311233 0.318624 0.427522 H\n0.688767 0.681376 0.572478 H\n0.124829 0.261493 0.437371 H\n0.875171 0.738507 0.562629 H\n0.244638 0.178908 0.515731 H\n0.755362 0.821092 0.484269 H\n0.437547 0.798138 0.476515 H\n0.562453 0.201862 0.523485 H\n0.237039 0.680432 0.461304 H\n0.762961 0.319568 0.538696 H\n0.283446 0.848853 0.407388 H\n0.716554 0.151147 0.592612 H\n0.397580 0.526885 0.278819 H\n0.602420 0.473115 0.721181 H\n0.204945 0.520306 0.228565 H\n0.795055 0.479694 0.771435 H\n0.239873 0.440150 0.106145 H\n0.760127 0.559850 0.893855 H\n0.000000 0.000000 0.000000 Pd\n0.661680 0.049745 0.931393 Pd\n0.338320 0.950255 0.068607 Pd\n0.653514 0.963915 0.155389 Pd\n0.346486 0.036085 0.844611 Pd\n0.855940 0.657197 0.203014 C\n0.144060 0.342803 0.796986 C\n0.934131 0.812776 0.182453 C\n0.065869 0.187224 0.817547 C\n0.010039 0.944434 0.290902 C\n0.989961 0.055566 0.709098 C\n0.107768 0.096562 0.294139 C\n0.892232 0.903438 0.705861 C\n0.204606 0.221537 0.427653 C\n0.795394 0.778463 0.572347 C\n0.391947 0.888844 0.627757 C\n0.608053 0.111156 0.372243 C\n0.334859 0.799063 0.484308 C\n0.665141 0.200937 0.515692 C\n0.370988 0.687041 0.167588 C\n0.629012 0.312959 0.832412 C\n0.299844 0.535495 0.198500 C\n0.700156 0.464505 0.801500 C\n0.785067 0.165072 0.130173 C\n0.214933 0.834928 0.869827 C\n0.594823 0.847633 0.971328 C\n0.405177 0.152367 0.028672 C\n0.924114 0.809778 0.061353 O\n0.075886 0.190222 0.938647 O\n0.123951 0.142837 0.191619 O\n0.876049 0.857163 0.808381 O\n0.538325 0.930774 0.717462 O\n0.461675 0.069226 0.282538 O\n0.289891 0.915094 0.647155 O\n0.710109 0.084906 0.352845 O\n0.521959 0.751684 0.192279 O\n0.478041 0.248316 0.807721 O\n0.274131 0.737894 0.118617 O\n0.725869 0.262106 0.881383 O\n0.882440 0.291808 0.199179 O\n0.117560 0.708192 0.800821 O\n0.534370 0.719903 0.910834 O\n0.465630 0.280097 0.089166 O\n",
"nsites": 69,
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"elements": [
"H",
"Pd",
"C",
"O"
],
"chemical_system": "C-H-O-Pd",
"density": 1.9706381396989752,
"density_atomic": 0.07592306730850354,
"volume": 908.8147047540564,
"volume_molar": 7.93189866200981,
"formula_full": "H26 Pd5 C22 O16",
"formula_reduced": "H26Pd5(C11O8)2",
"formula_anonymous": "A5B16C22D26",
"energy": -439.66718474,
"energy_per_atom": -6.371988184637681,
"energy_above_hull": null,
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"energy_uncorrected": -428.67518474,
"band_gap": 2.0046,
"is_gap_direct": true,
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"total_magnetization": 0.0012175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.018000Z",
"spacegroup": 2
},
{
"id": "mp-1523145",
"created_at": "2022-09-04T14:45:26.030538Z",
"structure_string": "Ba1 Ca1 Ti4 O12\n1.0\n5.547207 0.000000 0.000000\n0.000000 5.547207 -0.000000\n-0.000000 0.000000 7.829864\nBa Ca Ti O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.746959 Ti\n0.000000 0.500000 0.253041 Ti\n0.500000 -0.000000 0.746959 Ti\n0.500000 -0.000000 0.253041 Ti\n0.245373 0.245373 0.742149 O\n0.245373 0.245373 0.257851 O\n0.754627 0.754627 0.742149 O\n0.754627 0.754627 0.257851 O\n0.754627 0.245373 0.742149 O\n0.754627 0.245373 0.257851 O\n0.245373 0.754627 0.742149 O\n0.245373 0.754627 0.257851 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ba-Ca-O-Ti",
"density": 3.865494795336445,
"density_atomic": 0.0747084182895346,
"volume": 240.93670314689956,
"volume_molar": 8.060859670005357,
"formula_full": "Ba1 Ca1 Ti4 O12",
"formula_reduced": "BaCaTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -148.02145142,
"energy_per_atom": -8.223413967777779,
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"energy_uncorrected": -139.77745142,
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"updated_at": "2021-11-28T01:36:55.181000Z",
"spacegroup": 123
},
{
"id": "mp-1206550",
"created_at": "2022-09-04T14:45:26.035549Z",
"structure_string": "Fe2 Ni2 Ge2\n1.0\n2.034434 -3.523743 0.000000\n2.034434 3.523743 0.000000\n0.000000 0.000000 5.083279\nFe Ni Ge\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
"nsites": 6,
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"elements": [
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"Ni",
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],
"chemical_system": "Fe-Ge-Ni",
"density": 8.52929331516611,
"density_atomic": 0.0823245710162196,
"volume": 72.88225041364478,
"volume_molar": 7.315119514942286,
"formula_full": "Fe2 Ni2 Ge2",
"formula_reduced": "FeNiGe",
"formula_anonymous": "ABC",
"energy": -38.67903872,
"energy_per_atom": -6.446506453333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:59.565000Z",
"spacegroup": 194
},
{
"id": "mp-1110646",
"created_at": "2022-09-04T14:45:26.093578Z",
"structure_string": "Rb2 Na1 Nd1 F6\n1.0\n0.000000 4.599836 4.599836\n4.599836 0.000000 4.599836\n4.599836 4.599836 0.000000\nRb Na Nd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.752214 0.247786 0.247786 F\n0.247786 0.247786 0.752214 F\n0.247786 0.752214 0.752214 F\n0.247786 0.752214 0.247786 F\n0.752214 0.247786 0.752214 F\n0.752214 0.752214 0.247786 F\n",
"nsites": 10,
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"elements": [
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"Na",
"Nd",
"F"
],
"chemical_system": "F-Na-Nd-Rb",
"density": 3.857288071562933,
"density_atomic": 0.051373950241876465,
"volume": 194.65117930232074,
"volume_molar": 11.722168008585744,
"formula_full": "Rb2 Na1 Nd1 F6",
"formula_reduced": "Rb2NaNdF6",
"formula_anonymous": "ABC2D6",
"energy": -54.67320794,
"energy_per_atom": -5.467320794,
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"updated_at": "2021-11-28T01:36:56.689000Z",
"spacegroup": 225
},
{
"id": "mp-698364",
"created_at": "2022-09-04T14:45:26.043572Z",
"structure_string": "P6 H36 Ru2 C12 S12 O12\n1.0\n5.679208 7.178788 0.000000\n-5.679208 7.178788 0.000000\n0.000000 1.684423 13.085782\nP H Ru C S O\n6 36 2 12 12 12\ndirect\n0.647112 0.709789 0.650102 P\n0.290211 0.352888 0.849898 P\n0.352888 0.290211 0.349898 P\n0.709789 0.647112 0.150102 P\n0.066389 0.933611 0.750000 P\n0.933611 0.066389 0.250000 P\n0.693088 0.082311 0.657217 H\n0.917689 0.306912 0.842783 H\n0.306912 0.917689 0.342783 H\n0.082311 0.693088 0.157217 H\n0.593092 0.983944 0.755039 H\n0.016056 0.406908 0.744961 H\n0.406908 0.016056 0.244961 H\n0.983944 0.593092 0.255039 H\n0.521823 0.034321 0.630795 H\n0.965679 0.478177 0.869205 H\n0.478177 0.965679 0.369205 H\n0.034321 0.521823 0.130795 H\n0.890482 0.405748 0.530418 H\n0.594252 0.109518 0.969582 H\n0.109518 0.594252 0.469582 H\n0.405748 0.890482 0.030418 H\n0.689869 0.456085 0.526050 H\n0.543915 0.310131 0.973950 H\n0.310131 0.543915 0.473950 H\n0.456085 0.689869 0.026050 H\n0.770680 0.388249 0.645754 H\n0.611751 0.229320 0.854246 H\n0.229320 0.611751 0.354246 H\n0.388249 0.770680 0.145754 H\n0.075214 0.204872 0.540292 H\n0.795128 0.924786 0.959708 H\n0.924786 0.795128 0.459708 H\n0.204872 0.075214 0.040292 H\n0.147635 0.006138 0.537157 H\n0.993862 0.852365 0.962843 H\n0.852365 0.993862 0.462844 H\n0.006138 0.147635 0.037157 H\n0.233505 0.114610 0.610917 H\n0.885390 0.766495 0.889083 H\n0.766495 0.885390 0.389083 H\n0.114610 0.233505 0.110917 H\n0.335639 0.664361 0.750000 Ru\n0.664361 0.335639 0.250000 Ru\n0.623405 0.998642 0.672556 C\n0.001358 0.376595 0.827444 C\n0.376595 0.001358 0.327444 C\n0.998642 0.623405 0.172556 C\n0.783551 0.454126 0.572411 C\n0.545874 0.216449 0.927589 C\n0.216449 0.545874 0.427589 C\n0.454126 0.783551 0.072411 C\n0.127593 0.101780 0.584487 C\n0.898220 0.872407 0.915513 C\n0.872407 0.898220 0.415513 C\n0.101780 0.127593 0.084487 C\n0.600748 0.633747 0.794394 S\n0.366253 0.399252 0.705606 S\n0.399252 0.366253 0.205606 S\n0.633747 0.600748 0.294394 S\n0.452385 0.730889 0.584357 S\n0.269111 0.547615 0.915643 S\n0.547615 0.269111 0.415643 S\n0.730889 0.452385 0.084357 S\n0.264904 0.908725 0.811979 S\n0.091275 0.735096 0.688021 S\n0.735096 0.091275 0.188021 S\n0.908725 0.264904 0.311979 S\n0.714468 0.858492 0.636367 O\n0.141508 0.285532 0.863633 O\n0.285532 0.141508 0.363633 O\n0.858492 0.714468 0.136367 O\n0.789254 0.607160 0.589932 O\n0.392840 0.210746 0.910068 O\n0.210746 0.392840 0.410068 O\n0.607160 0.789254 0.089932 O\n0.022120 0.080228 0.672188 O\n0.919772 0.977880 0.827812 O\n0.977880 0.919772 0.327812 O\n0.080228 0.022120 0.172188 O\n",
"nsites": 80,
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"elements": [
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"H",
"Ru",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-P-Ru-S",
"density": 1.7821749412362524,
"density_atomic": 0.07497585158610282,
"volume": 1067.010221392783,
"volume_molar": 8.032107181982628,
"formula_full": "P6 H36 Ru2 C12 S12 O12",
"formula_reduced": "P3H18RuC6(SO)6",
"formula_anonymous": "AB3C6D6E6F18",
"energy": -445.41216461,
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"updated_at": "2021-11-28T01:37:08.837000Z",
"spacegroup": 15
},
{
"id": "mp-1218315",
"created_at": "2022-09-04T14:45:26.045475Z",
"structure_string": "Sr4 La4 Mn8 O20\n1.0\n5.531725 0.000000 0.000000\n0.000000 5.660801 0.000000\n0.000000 0.000000 16.382382\nSr La Mn O\n4 4 8 20\ndirect\n0.247914 0.988718 0.636986 Sr\n0.747914 0.511282 0.363014 Sr\n0.252086 0.011282 0.136986 Sr\n0.752086 0.488718 0.863014 Sr\n0.255888 0.019881 0.857985 La\n0.755888 0.480119 0.142015 La\n0.244112 0.980119 0.357985 La\n0.744112 0.519881 0.642015 La\n0.249880 0.501006 0.749710 Mn\n0.749880 0.998994 0.250290 Mn\n0.250120 0.498994 0.249710 Mn\n0.750120 0.001006 0.750290 Mn\n0.206320 0.443615 0.499887 Mn\n0.706320 0.056385 0.500113 Mn\n0.293680 0.556385 0.999887 Mn\n0.793680 0.943615 0.000113 Mn\n0.323007 0.090023 0.491649 O\n0.823007 0.409977 0.508351 O\n0.176993 0.909977 0.991649 O\n0.676993 0.590023 0.008351 O\n0.989977 0.750210 0.757673 O\n0.489977 0.749790 0.242327 O\n0.510023 0.249790 0.257673 O\n0.010023 0.250210 0.742327 O\n0.514074 0.253534 0.741652 O\n0.014074 0.246466 0.258348 O\n0.985926 0.746466 0.241652 O\n0.485926 0.753534 0.758348 O\n0.270431 0.531194 0.618612 O\n0.770431 0.968806 0.381388 O\n0.229569 0.468806 0.118612 O\n0.729569 0.031194 0.881388 O\n0.247581 0.442321 0.882212 O\n0.747581 0.057679 0.117788 O\n0.252419 0.557679 0.382212 O\n0.752419 0.942321 0.617788 O\n",
"nsites": 36,
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"elements": [
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"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.3914153343906435,
"density_atomic": 0.07017573702821837,
"volume": 512.9978183987442,
"volume_molar": 8.581514088805989,
"formula_full": "Sr4 La4 Mn8 O20",
"formula_reduced": "SrLaMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -298.939678,
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"updated_at": "2021-11-28T01:37:02.621000Z",
"spacegroup": 19
},
{
"id": "mp-773178",
"created_at": "2022-09-04T14:45:26.048652Z",
"structure_string": "Na4 Cr2 C2 S2 O14\n1.0\n0.166586 0.000519 5.208757\n8.940684 -0.000757 0.060113\n-0.000616 7.237474 0.000738\nNa Cr C S O\n4 2 2 2 14\ndirect\n0.232855 0.211148 0.998933 Na\n0.232884 0.211208 0.501012 Na\n0.767048 0.788903 0.498951 Na\n0.767121 0.788913 0.001054 Na\n0.224968 0.639092 0.250109 Cr\n0.775337 0.360870 0.749878 Cr\n0.721838 0.084079 0.749990 C\n0.278073 0.915828 0.249996 C\n0.731028 0.409923 0.249996 S\n0.268995 0.590081 0.749977 S\n0.303423 0.055481 0.250009 O\n0.696440 0.944411 0.750005 O\n0.946823 0.147034 0.749959 O\n0.053229 0.852799 0.250006 O\n0.524514 0.182144 0.749971 O\n0.475487 0.817823 0.249987 O\n0.156412 0.437106 0.749903 O\n0.843504 0.562950 0.250140 O\n0.441197 0.433223 0.250136 O\n0.558855 0.566820 0.749936 O\n0.811915 0.326983 0.082004 O\n0.811855 0.326979 0.418039 O\n0.188114 0.673127 0.582002 O\n0.188084 0.673073 0.918004 O\n",
"nsites": 24,
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"elements": [
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"C",
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],
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"density": 2.50377296866107,
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"formula_full": "Na4 Cr2 C2 S2 O14",
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"energy": -170.07985004,
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},
{
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}