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{
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"results": [
{
"id": "mp-1247186",
"created_at": "2022-09-04T14:41:33.894101Z",
"structure_string": "Mg2 Mn3 Fe1 S8\n1.0\n6.217757 0.006730 3.601051\n2.078535 5.860700 3.601759\n0.009152 0.007324 7.186283\nMg Mn Fe S\n2 3 1 8\ndirect\n0.875623 0.875647 0.875685 Mg\n0.124372 0.124355 0.124321 Mg\n0.500017 0.499970 0.999999 Mn\n0.000009 0.500030 0.499967 Mn\n0.499990 0.999996 0.500031 Mn\n0.500002 0.499992 0.500002 Fe\n0.737313 0.737264 0.737265 S\n0.271965 0.271940 0.708376 S\n0.272028 0.708368 0.271947 S\n0.708298 0.272035 0.272033 S\n0.727988 0.291642 0.728026 S\n0.291695 0.727949 0.727975 S\n0.262680 0.262735 0.262749 S\n0.728025 0.728070 0.291626 S\n",
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{
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"structure_string": "Li3 Co2 C4 O12\n1.0\n6.373189 -0.015233 0.096553\n-0.015270 7.836315 0.025724\n-2.217346 0.020581 4.713035\nLi Co C O\n3 2 4 12\ndirect\n0.335677 0.942843 0.627385 Li\n0.654723 0.067964 0.363964 Li\n0.796237 0.556784 0.606510 Li\n0.001821 0.994328 0.995392 Co\n0.485593 0.501294 0.980546 Co\n0.115837 0.254803 0.868677 C\n0.624833 0.236101 0.848564 C\n0.391371 0.769988 0.153730 C\n0.879584 0.740400 0.143624 C\n0.086150 0.113811 0.718591 O\n0.150540 0.400740 0.790936 O\n0.386441 0.759914 0.901716 O\n0.092702 0.224456 0.102905 O\n0.350354 0.916227 0.246170 O\n0.440809 0.635036 0.307778 O\n0.613807 0.377404 0.715236 O\n0.654537 0.088839 0.749766 O\n0.900705 0.755491 0.903396 O\n0.595050 0.243055 0.080087 O\n0.830569 0.603903 0.233984 O\n0.918931 0.886776 0.281027 O\n",
"nsites": 21,
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"elements": [
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"chemical_system": "C-Co-Li-O",
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"density_atomic": 0.08858743223214895,
"volume": 237.05394174839807,
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"formula_full": "Li3 Co2 C4 O12",
"formula_reduced": "Li3Co2(CO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -155.01632228,
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"updated_at": "2021-11-28T01:35:20.280000Z",
"spacegroup": 1
},
{
"id": "mp-3546",
"created_at": "2022-09-04T14:41:36.867980Z",
"structure_string": "Tb1 Al8 Fe4\n1.0\n-4.353924 4.353924 2.512081\n4.353924 -4.353924 2.512081\n4.353924 4.353924 -2.512081\nTb Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.659416 0.000000 0.659416 Al\n0.000000 0.659416 0.659416 Al\n0.000000 0.340584 0.340584 Al\n0.340584 0.000000 0.340584 Al\n0.721178 0.500000 0.221178 Al\n0.500000 0.721178 0.221178 Al\n0.500000 0.278822 0.778822 Al\n0.278822 0.500000 0.778822 Al\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 13,
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"elements": [
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"Fe"
],
"chemical_system": "Al-Fe-Tb",
"density": 5.214461284296059,
"density_atomic": 0.06824770226981022,
"volume": 190.48260333521333,
"volume_molar": 8.823946535506925,
"formula_full": "Tb1 Al8 Fe4",
"formula_reduced": "Tb(Al2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -74.06531196,
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"updated_at": "2021-11-28T01:35:25.779000Z",
"spacegroup": 139
},
{
"id": "mp-1078672",
"created_at": "2022-09-04T14:41:26.282591Z",
"structure_string": "Ce4 Cd2 Cu4\n1.0\n3.620713 4.335539 0.000000\n-3.620713 4.335539 0.000000\n0.000000 2.179821 7.191848\nCe Cd Cu\n4 2 4\ndirect\n0.799205 0.799205 0.739626 Ce\n0.200795 0.200795 0.260374 Ce\n0.332347 0.332347 0.727092 Ce\n0.667653 0.667653 0.272908 Ce\n0.775587 0.224413 0.000000 Cd\n0.224413 0.775587 0.000000 Cd\n0.673431 0.125513 0.402593 Cu\n0.874487 0.326569 0.597407 Cu\n0.326569 0.874487 0.597407 Cu\n0.125513 0.673431 0.402593 Cu\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cd-Ce-Cu",
"density": 7.644575301936774,
"density_atomic": 0.04428863606895058,
"volume": 225.7915548456164,
"volume_molar": 13.59748525699562,
"formula_full": "Ce4 Cd2 Cu4",
"formula_reduced": "Ce2CdCu2",
"formula_anonymous": "AB2C2",
"energy": -43.50220369,
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"updated_at": "2021-11-28T01:35:19.851000Z",
"spacegroup": 12
},
{
"id": "mp-823",
"created_at": "2022-09-04T14:41:34.908136Z",
"structure_string": "Ti1 Co1\n1.0\n2.978077 0.000000 0.000000\n0.000000 2.978077 0.000000\n0.000000 0.000000 2.978077\nTi Co\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Co\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Co-Ti",
"density": 6.714495321842168,
"density_atomic": 0.07572202648968708,
"volume": 26.412394024774137,
"volume_molar": 7.952957731288639,
"formula_full": "Ti1 Co1",
"formula_reduced": "TiCo",
"formula_anonymous": "AB",
"energy": -15.80484391,
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"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.563000Z",
"spacegroup": 221
},
{
"id": "mp-1075973",
"created_at": "2022-09-04T14:41:34.909192Z",
"structure_string": "Sm1 Mn1 O3\n1.0\n3.895077 0.000000 0.000000\n0.000000 3.895077 0.000000\n0.000000 0.000000 3.895077\nSm Mn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"density": 7.1175365612040435,
"density_atomic": 0.08461003251514758,
"volume": 59.09464695105582,
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"formula_full": "Sm1 Mn1 O3",
"formula_reduced": "SmMnO3",
"formula_anonymous": "ABC3",
"energy": -42.68252143,
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"updated_at": "2021-11-28T01:35:28.232000Z",
"spacegroup": 221
},
{
"id": "mp-1227446",
"created_at": "2022-09-04T14:41:34.913035Z",
"structure_string": "Ca2 Sm1 Y1 Mn4 O12\n1.0\n7.616080 0.000000 0.000000\n0.000000 5.406646 0.000000\n0.000000 0.017850 5.542364\nCa Sm Y Mn O\n2 1 1 4 12\ndirect\n0.500000 0.010733 0.045873 Ca\n0.000000 0.510870 0.452960 Ca\n0.500000 0.484995 0.552582 Sm\n0.000000 0.983205 0.942585 Y\n0.248621 0.999783 0.496670 Mn\n0.751387 0.498846 0.002677 Mn\n0.751379 0.999783 0.496670 Mn\n0.248613 0.498846 0.002677 Mn\n0.500000 0.909292 0.475963 O\n0.500000 0.585039 0.975427 O\n0.000000 0.086886 0.533627 O\n0.000000 0.397949 0.024316 O\n0.198778 0.795787 0.204079 O\n0.798716 0.713932 0.714835 O\n0.704490 0.212949 0.786875 O\n0.295646 0.294220 0.293197 O\n0.295510 0.212949 0.786875 O\n0.704354 0.294220 0.293197 O\n0.801222 0.795787 0.204079 O\n0.201284 0.713932 0.714835 O\n",
"nsites": 20,
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"elements": [
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"Sm",
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],
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"density": 5.319993492526474,
"density_atomic": 0.08763458174203552,
"volume": 228.2204079991248,
"volume_molar": 6.871877106376798,
"formula_full": "Ca2 Sm1 Y1 Mn4 O12",
"formula_reduced": "Ca2SmYMn4O12",
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"energy": -166.57396978000003,
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"updated_at": "2021-11-28T01:35:28.548000Z",
"spacegroup": 6
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{
"id": "mp-1223880",
"created_at": "2022-09-04T14:41:35.962058Z",
"structure_string": "Ho1 Co3 Ni2\n1.0\n2.415728 -4.184164 0.000000\n2.415728 4.184164 0.000000\n0.000000 0.000000 4.018336\nHo Co Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.385106750220215,
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"volume": 81.23309037089841,
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"formula_full": "Ho1 Co3 Ni2",
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{
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"structure_string": "Na3 Eu3 F12\n1.0\n6.239249 0.000000 0.000000\n-3.098758 6.516419 0.000000\n-3.113530 -2.297296 6.138977\nNa Eu F\n3 3 12\ndirect\n0.246921 0.913912 0.579379 Na\n0.342439 0.678896 0.997363 Na\n0.833068 0.166251 0.511044 Na\n0.001970 0.001356 0.002256 Eu\n0.504209 0.505050 0.504089 Eu\n0.745635 0.411824 0.080570 Eu\n0.904187 0.627137 0.875624 F\n0.384248 0.135016 0.370975 F\n0.504150 0.742228 0.760103 F\n0.990839 0.235957 0.264574 F\n0.365173 0.388333 0.112392 F\n0.858129 0.883815 0.625002 F\n0.249976 0.653646 0.298509 F\n0.790381 0.194207 0.842322 F\n0.394711 0.038626 0.992677 F\n0.857544 0.503183 0.453108 F\n0.826671 0.773636 0.178321 F\n0.365749 0.312928 0.717694 F\n",
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"volume": 249.59583019346624,
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"formula_full": "Na3 Eu3 F12",
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{
"id": "mp-1097888",
"created_at": "2022-09-04T14:41:26.378052Z",
"structure_string": "La2 Fe2 O5\n1.0\n2.930999 2.847654 0.000000\n-2.930999 2.847654 0.000000\n0.000000 0.669670 7.505768\nLa Fe O\n2 2 5\ndirect\n0.002245 0.997755 0.000000 La\n0.931181 0.068819 0.500000 La\n0.479741 0.488135 0.233160 Fe\n0.511865 0.520259 0.766840 Fe\n0.997223 0.462295 0.206090 O\n0.010925 0.515453 0.782384 O\n0.553366 0.446634 0.500000 O\n0.484547 0.989075 0.217616 O\n0.537705 0.002777 0.793910 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 6.222354732195789,
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"volume": 125.29335028494992,
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"formula_full": "La2 Fe2 O5",
"formula_reduced": "La2Fe2O5",
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"energy": -75.30329148,
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{
"id": "mp-1226508",
"created_at": "2022-09-04T14:41:33.939226Z",
"structure_string": "Ce1 Si2 Os1 Ru1\n1.0\n-2.103620 2.103620 4.883900\n2.103620 -2.103620 4.883900\n2.103620 2.103620 -4.883900\nCe Si Os Ru\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.631812 0.631812 0.000000 Si\n0.368188 0.368188 0.000000 Si\n0.250000 0.750000 0.500000 Os\n0.750000 0.250000 0.500000 Ru\n",
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"volume": 86.44927126471661,
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"formula_full": "Ce1 Si2 Os1 Ru1",
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{
"id": "mp-760021",
"created_at": "2022-09-04T14:41:26.289864Z",
"structure_string": "Ca19 Cu24 O46\n1.0\n6.471133 0.000000 0.000000\n0.027164 10.929972 0.000000\n0.037631 4.408367 16.368420\nCa Cu O\n19 24 46\ndirect\n0.251340 0.748412 0.955173 Ca\n0.250478 0.746271 0.759301 Ca\n0.744932 0.754859 0.649497 Ca\n0.249916 0.750914 0.554569 Ca\n0.748190 0.747492 0.455511 Ca\n0.250855 0.744946 0.360376 Ca\n0.753474 0.749116 0.254935 Ca\n0.254464 0.755683 0.149539 Ca\n0.750744 0.751315 0.036744 Ca\n0.251743 0.251599 0.947478 Ca\n0.740883 0.248123 0.848515 Ca\n0.244310 0.250651 0.738493 Ca\n0.751171 0.251019 0.639089 Ca\n0.252227 0.252947 0.541770 Ca\n0.750723 0.248320 0.446098 Ca\n0.254170 0.244034 0.348505 Ca\n0.753914 0.252071 0.241455 Ca\n0.248503 0.252826 0.141503 Ca\n0.750956 0.251585 0.042941 Ca\n0.481314 0.994987 0.916696 Cu\n0.974008 0.997117 0.834324 Cu\n0.475306 0.999323 0.749934 Cu\n0.999492 0.998711 0.503825 Cu\n0.514184 0.996035 0.418602 Cu\n0.017044 0.996079 0.334982 Cu\n0.520700 0.000148 0.249813 Cu\n0.005306 0.003046 0.999050 Cu\n0.500226 0.499087 0.919500 Cu\n0.995633 0.501430 0.833697 Cu\n0.478370 0.498264 0.754227 Cu\n0.993398 0.502290 0.666740 Cu\n0.495793 0.502476 0.586403 Cu\n0.999359 0.499306 0.501223 Cu\n0.504633 0.498751 0.418345 Cu\n0.006913 0.498565 0.334048 Cu\n0.503075 0.500861 0.249845 Cu\n0.004325 0.502230 0.165291 Cu\n0.498569 0.498972 0.083011 Cu\n0.005236 0.502791 0.997572 Cu\n0.999628 0.005213 0.667396 Cu\n0.485958 0.002561 0.581957 Cu\n0.016267 0.002314 0.166149 Cu\n0.515682 0.003223 0.080829 Cu\n0.957101 0.882027 0.938783 O\n0.420009 0.876178 0.846031 O\n0.497346 0.882162 0.689071 O\n0.041423 0.877486 0.613087 O\n0.558808 0.874281 0.524215 O\n0.056164 0.873498 0.437494 O\n0.548528 0.874582 0.349136 O\n0.547151 0.616159 0.982115 O\n0.029578 0.878979 0.269630 O\n0.089931 0.616736 0.889774 O\n0.501128 0.884481 0.187207 O\n0.965566 0.883145 0.102619 O\n0.986622 0.622309 0.731789 O\n0.445553 0.875004 0.023299 O\n0.450554 0.630006 0.658458 O\n0.943129 0.624821 0.565386 O\n0.438851 0.623782 0.480380 O\n0.949914 0.619381 0.393162 O\n0.947436 0.379645 0.933896 O\n0.478754 0.618679 0.311320 O\n0.468854 0.387367 0.854780 O\n0.013976 0.619062 0.230806 O\n0.988075 0.381356 0.770771 O\n0.536012 0.620563 0.147151 O\n0.530003 0.376659 0.688034 O\n0.052800 0.623871 0.064276 O\n0.054020 0.378140 0.608423 O\n0.562622 0.376178 0.520579 O\n0.052770 0.376771 0.434138 O\n0.534210 0.378300 0.349345 O\n0.557582 0.124501 0.975042 O\n0.011629 0.381142 0.269144 O\n0.034613 0.125415 0.897728 O\n0.475715 0.382871 0.188349 O\n0.495010 0.116330 0.811898 O\n0.946392 0.380283 0.106388 O\n0.969878 0.111565 0.734065 O\n0.437741 0.369125 0.028950 O\n0.450357 0.124432 0.650229 O\n0.937289 0.132388 0.558176 O\n0.443354 0.124651 0.475702 O\n0.967865 0.116378 0.393820 O\n0.504169 0.116387 0.312244 O\n0.029619 0.119538 0.233447 O\n0.549689 0.125314 0.150586 O\n0.057448 0.125872 0.062396 O\n",
"nsites": 89,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O",
"density": 4.335285096995344,
"density_atomic": 0.0768747773974989,
"volume": 1157.7269295988308,
"volume_molar": 7.833701720996371,
"formula_full": "Ca19 Cu24 O46",
"formula_reduced": "Ca19(Cu12O23)2",
"formula_anonymous": "A19B24C46",
"energy": -536.60871749,
"energy_per_atom": -6.029311432471911,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.00671749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5881881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.639000Z",
"spacegroup": 1
}
]
}