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{
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"results": [
{
"id": "mp-1147574",
"created_at": "2022-09-04T14:44:59.956525Z",
"structure_string": "K2 Cu1 Cl2 F2\n1.0\n0.000000 -3.568099 -3.565897\n0.000000 -3.561453 3.559171\n-6.367612 3.564776 0.003363\nK Cu Cl F\n2 1 2 2\ndirect\n0.651138 0.651138 0.302277 K\n0.348862 0.348862 0.697723 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.849273 0.849273 0.698546 F\n0.150727 0.150727 0.301454 F\n",
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"elements": [
"K",
"Cu",
"Cl",
"F"
],
"chemical_system": "Cl-Cu-F-K",
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"density_atomic": 0.043281327316969515,
"volume": 161.7325630689583,
"volume_molar": 13.913946575383493,
"formula_full": "K2 Cu1 Cl2 F2",
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"energy": -28.144462,
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"spacegroup": 139
},
{
"id": "mp-773028",
"created_at": "2022-09-04T14:45:04.165388Z",
"structure_string": "Mn7 Cr12 O48\n1.0\n4.996148 0.000000 0.000000\n0.046173 10.288493 0.000000\n0.033849 0.025797 17.401139\nMn Cr O\n7 12 48\ndirect\n0.827235 0.752969 0.707911 Mn\n0.762236 0.060796 0.024791 Mn\n0.591501 0.747408 0.249373 Mn\n0.400282 0.249493 0.753556 Mn\n0.235791 0.062311 0.471393 Mn\n0.232725 0.437118 0.471605 Mn\n0.235931 0.563737 0.981411 Mn\n0.771330 0.750400 0.059251 Cr\n0.770538 0.025758 0.346490 Cr\n0.771645 0.474721 0.345950 Cr\n0.700670 0.524976 0.847352 Cr\n0.707139 0.978539 0.844570 Cr\n0.717708 0.248557 0.550173 Cr\n0.290804 0.751275 0.437349 Cr\n0.289195 0.480992 0.157266 Cr\n0.290517 0.022519 0.151286 Cr\n0.234995 0.526109 0.654563 Cr\n0.235862 0.972735 0.653869 Cr\n0.228602 0.242542 0.950144 Cr\n0.950656 0.223610 0.006862 O\n0.949047 0.610984 0.639339 O\n0.950870 0.888640 0.636808 O\n0.871070 0.627319 0.790161 O\n0.896283 0.881825 0.787211 O\n0.909834 0.119330 0.530356 O\n0.902572 0.377904 0.530676 O\n0.896880 0.009483 0.924106 O\n0.908793 0.492471 0.917771 O\n0.820614 0.749618 0.155951 O\n0.813149 0.620260 0.298845 O\n0.812966 0.883699 0.299273 O\n0.630575 0.117991 0.796184 O\n0.621012 0.387628 0.800609 O\n0.642128 0.249378 0.641390 O\n0.571159 0.498750 0.421956 O\n0.562986 0.002003 0.422526 O\n0.605821 0.888649 0.033819 O\n0.564577 0.632839 0.037986 O\n0.623742 0.124765 0.290699 O\n0.617554 0.376164 0.292162 O\n0.567025 0.104727 0.116880 O\n0.546867 0.397595 0.131573 O\n0.543362 0.749107 0.493664 O\n0.424245 0.246921 0.492307 O\n0.428176 0.600656 0.882617 O\n0.444910 0.901505 0.869003 O\n0.437919 0.620125 0.701330 O\n0.440150 0.877682 0.700467 O\n0.449630 0.122834 0.967623 O\n0.378727 0.380961 0.971520 O\n0.387753 0.009728 0.570279 O\n0.384458 0.488895 0.570786 O\n0.374553 0.752616 0.342324 O\n0.369204 0.623635 0.206582 O\n0.376910 0.884597 0.198025 O\n0.183336 0.112093 0.703003 O\n0.183538 0.386932 0.704756 O\n0.161286 0.242652 0.857417 O\n0.091303 0.513637 0.075780 O\n0.069553 0.991319 0.077834 O\n0.096820 0.622108 0.458447 O\n0.096206 0.885050 0.459674 O\n0.141679 0.117863 0.209261 O\n0.097623 0.393111 0.209740 O\n0.062798 0.101915 0.377911 O\n0.064502 0.398827 0.377503 O\n0.045255 0.735050 0.004232 O\n",
"nsites": 67,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 3.2979745648773324,
"density_atomic": 0.07490487182104152,
"volume": 894.4678546419865,
"volume_molar": 8.039718396939197,
"formula_full": "Mn7 Cr12 O48",
"formula_reduced": "Mn7Cr12O48",
"formula_anonymous": "A7B12C48",
"energy": -524.86213019,
"energy_per_atom": -7.833763137164179,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.22213019,
"band_gap": 0.1896999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0007984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.074000Z",
"spacegroup": 1
},
{
"id": "mp-771307",
"created_at": "2022-09-04T14:45:04.392303Z",
"structure_string": "Fe5 Co3 O16\n1.0\n5.689436 0.010765 -0.030493\n-2.835464 4.917979 -0.013179\n-0.048578 -0.051693 9.015622\nFe Co O\n5 3 16\ndirect\n0.325678 0.660768 0.493639 Fe\n0.667705 0.833118 0.214151 Fe\n0.660515 0.326227 0.995143 Fe\n0.834436 0.668252 0.712138 Fe\n0.833965 0.167796 0.712538 Fe\n0.168771 0.832952 0.211001 Co\n0.169283 0.335856 0.211130 Co\n0.335958 0.167713 0.711233 Co\n0.161182 0.842730 0.602699 O\n0.039894 0.520666 0.325936 O\n0.329726 0.663694 0.102660 O\n0.007851 0.004677 0.318697 O\n0.006665 0.003800 0.819626 O\n0.160909 0.319872 0.606387 O\n0.476242 0.963490 0.331740 O\n0.476808 0.512825 0.331842 O\n0.317611 0.158747 0.105599 O\n0.676920 0.842362 0.604010 O\n0.517990 0.480729 0.831038 O\n0.518096 0.039538 0.829178 O\n0.664482 0.332770 0.602901 O\n0.842287 0.676372 0.104525 O\n0.964081 0.480704 0.833061 O\n0.842946 0.164541 0.104847 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 4.682092706244383,
"density_atomic": 0.09504144243745212,
"volume": 252.52141996681794,
"volume_molar": 6.336331399813551,
"formula_full": "Fe5 Co3 O16",
"formula_reduced": "Fe5Co3O16",
"formula_anonymous": "A3B5C16",
"energy": -170.21712534,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:47.283000Z",
"spacegroup": 8
},
{
"id": "mp-1194247",
"created_at": "2022-09-04T14:44:51.490453Z",
"structure_string": "Eu11 Zn6 As12\n1.0\n2.154831 15.059994 0.000000\n-2.154831 15.059994 0.000000\n0.000000 3.943100 10.984747\nEu Zn As\n11 6 12\ndirect\n0.016711 0.016711 0.322425 Eu\n0.983289 0.983289 0.677575 Eu\n0.112693 0.112693 0.487793 Eu\n0.887307 0.887307 0.512207 Eu\n0.126254 0.126254 0.979246 Eu\n0.873746 0.873746 0.020754 Eu\n0.198855 0.198855 0.652257 Eu\n0.801145 0.801145 0.347743 Eu\n0.282107 0.282107 0.863741 Eu\n0.717893 0.717893 0.136259 Eu\n0.000000 0.000000 0.000000 Eu\n0.218987 0.218987 0.330625 Zn\n0.781013 0.781013 0.669375 Zn\n0.400897 0.400897 0.751442 Zn\n0.599103 0.599103 0.248558 Zn\n0.547520 0.547520 0.764201 Zn\n0.452480 0.452480 0.235799 Zn\n0.086365 0.086365 0.762251 As\n0.913635 0.913635 0.237749 As\n0.144841 0.144841 0.216790 As\n0.855159 0.855159 0.783210 As\n0.306888 0.306888 0.546443 As\n0.693112 0.693112 0.453557 As\n0.455064 0.455064 0.879110 As\n0.544936 0.544936 0.120890 As\n0.457567 0.457567 0.509805 As\n0.542433 0.542433 0.490195 As\n0.707601 0.707601 0.854220 As\n0.292399 0.292399 0.145780 As\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Eu",
"Zn",
"As"
],
"chemical_system": "As-Eu-Zn",
"density": 6.901442260127949,
"density_atomic": 0.040676158398463225,
"volume": 712.9483496429605,
"volume_molar": 14.805087297102082,
"formula_full": "Eu11 Zn6 As12",
"formula_reduced": "Eu11(ZnAs2)6",
"formula_anonymous": "A6B11C12",
"energy": -202.2995967,
"energy_per_atom": -6.975848162068965,
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"updated_at": "2021-11-28T01:36:42.506000Z",
"spacegroup": 12
},
{
"id": "mp-1198093",
"created_at": "2022-09-04T14:44:59.979058Z",
"structure_string": "Al8 Fe4 Si8 O40\n1.0\n6.812347 -9.712909 0.000000\n6.812347 9.712909 0.000000\n0.000000 0.000000 5.274691\nAl Fe Si O\n8 4 8 40\ndirect\n0.190496 0.190496 0.000000 Al\n0.309504 0.309504 0.500000 Al\n0.690496 0.690496 0.500000 Al\n0.809504 0.809504 0.000000 Al\n0.788392 0.211608 0.500000 Al\n0.288392 0.711608 0.000000 Al\n0.711608 0.288392 0.000000 Al\n0.211608 0.788392 0.500000 Al\n0.869486 0.130514 0.000000 Fe\n0.369486 0.630514 0.500000 Fe\n0.630514 0.369486 0.500000 Fe\n0.130514 0.869486 0.000000 Fe\n0.063158 0.335066 0.333646 Si\n0.164934 0.436842 0.833646 Si\n0.835066 0.563158 0.833646 Si\n0.936842 0.664934 0.333646 Si\n0.436842 0.164934 0.166354 Si\n0.335066 0.063158 0.666354 Si\n0.664934 0.936842 0.666354 Si\n0.563158 0.835066 0.166354 Si\n0.023986 0.149509 0.898102 O\n0.350491 0.476014 0.398102 O\n0.649509 0.523986 0.398102 O\n0.976014 0.850491 0.898102 O\n0.476014 0.350491 0.601898 O\n0.149509 0.023986 0.101898 O\n0.850491 0.976014 0.101898 O\n0.523986 0.649509 0.601898 O\n0.163117 0.268307 0.314422 O\n0.231693 0.336883 0.814422 O\n0.768307 0.663117 0.814422 O\n0.836883 0.731693 0.314422 O\n0.336883 0.231693 0.185578 O\n0.268307 0.163117 0.685578 O\n0.731693 0.836883 0.685578 O\n0.663117 0.768307 0.185578 O\n0.080100 0.419548 0.082585 O\n0.080452 0.419900 0.582585 O\n0.919548 0.580100 0.582585 O\n0.919900 0.580452 0.082585 O\n0.419900 0.080452 0.417415 O\n0.419548 0.080100 0.917415 O\n0.580452 0.919900 0.917415 O\n0.580100 0.919548 0.417415 O\n0.931101 0.231665 0.338668 O\n0.268335 0.568899 0.838668 O\n0.731665 0.431101 0.838668 O\n0.068899 0.768335 0.338668 O\n0.568899 0.268335 0.161332 O\n0.231665 0.931101 0.661332 O\n0.768335 0.068899 0.661332 O\n0.431101 0.731665 0.161332 O\n0.850976 0.273076 0.830368 O\n0.226924 0.649024 0.330368 O\n0.773076 0.350976 0.330368 O\n0.149024 0.726924 0.830368 O\n0.649024 0.226924 0.669632 O\n0.273076 0.850976 0.169632 O\n0.726924 0.149024 0.169632 O\n0.350976 0.773076 0.669632 O\n",
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"elements": [
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"Fe",
"Si",
"O"
],
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"density": 3.101828064303715,
"density_atomic": 0.0859563865678533,
"volume": 698.0284117997035,
"volume_molar": 7.006042250561766,
"formula_full": "Al8 Fe4 Si8 O40",
"formula_reduced": "Al2Fe(SiO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -457.58469399,
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"updated_at": "2021-11-28T01:36:48.959000Z",
"spacegroup": 68
},
{
"id": "mp-1245332",
"created_at": "2022-09-04T14:45:06.127342Z",
"structure_string": "Mn40 Fe4 N36\n1.0\n6.682341 0.000000 0.807980\n0.000000 7.174928 0.000000\n-2.646459 0.000000 16.352049\nMn Fe N\n40 4 36\ndirect\n0.556576 0.862721 0.104720 Mn\n0.443424 0.362721 0.395280 Mn\n0.443424 0.137279 0.895280 Mn\n0.556576 0.637279 0.604720 Mn\n0.543679 0.116430 0.573138 Mn\n0.456321 0.616430 0.926862 Mn\n0.456321 0.883570 0.426862 Mn\n0.543679 0.383570 0.073138 Mn\n0.799647 0.789296 0.720889 Mn\n0.200353 0.289296 0.779111 Mn\n0.200353 0.210704 0.279111 Mn\n0.799647 0.710704 0.220889 Mn\n0.770954 0.362803 0.676387 Mn\n0.229046 0.862803 0.823613 Mn\n0.229046 0.637197 0.323613 Mn\n0.770954 0.137197 0.176387 Mn\n0.715113 0.373129 0.866443 Mn\n0.284887 0.873129 0.633557 Mn\n0.284887 0.626871 0.133557 Mn\n0.715113 0.126871 0.366443 Mn\n0.968422 0.094194 0.875871 Mn\n0.031578 0.594194 0.624129 Mn\n0.031578 0.905806 0.124129 Mn\n0.968422 0.405806 0.375871 Mn\n0.997758 0.104495 0.643146 Mn\n0.002242 0.604495 0.856854 Mn\n0.002242 0.895505 0.356854 Mn\n0.997758 0.395505 0.143146 Mn\n0.305256 0.366860 0.622295 Mn\n0.694744 0.866860 0.877705 Mn\n0.694744 0.633140 0.377705 Mn\n0.305256 0.133140 0.122295 Mn\n0.513324 0.042487 0.741227 Mn\n0.486676 0.542487 0.758773 Mn\n0.486676 0.957513 0.258773 Mn\n0.513324 0.457513 0.241227 Mn\n0.829761 0.812611 0.523267 Mn\n0.170239 0.312611 0.976733 Mn\n0.170239 0.187389 0.476733 Mn\n0.829761 0.687389 0.023267 Mn\n0.821229 0.437626 0.522898 Fe\n0.178771 0.937626 0.977102 Fe\n0.178771 0.562374 0.477102 Fe\n0.821229 0.062374 0.022898 Fe\n0.600049 0.382837 0.584112 N\n0.399951 0.882837 0.915888 N\n0.399951 0.617163 0.415888 N\n0.600049 0.117163 0.084112 N\n0.479451 0.272295 0.800159 N\n0.520549 0.772295 0.699841 N\n0.520549 0.727705 0.199841 N\n0.479451 0.227705 0.300159 N\n0.720304 0.111946 0.919762 N\n0.279696 0.611946 0.580238 N\n0.279696 0.888054 0.080238 N\n0.720304 0.388054 0.419762 N\n0.558809 0.859543 0.543980 N\n0.441191 0.359543 0.956020 N\n0.441191 0.140457 0.456020 N\n0.558809 0.640457 0.043980 N\n0.725872 0.100227 0.675580 N\n0.274128 0.600227 0.824420 N\n0.274128 0.899773 0.324420 N\n0.725872 0.399773 0.175580 N\n0.058206 0.363934 0.681670 N\n0.941794 0.863934 0.818330 N\n0.941794 0.636066 0.318330 N\n0.058206 0.136066 0.181670 N\n0.023148 0.340960 0.873475 N\n0.976852 0.840960 0.626525 N\n0.976852 0.659040 0.126525 N\n0.023148 0.159040 0.373475 N\n0.254079 0.123565 0.583277 N\n0.745921 0.623565 0.916723 N\n0.745921 0.876435 0.416723 N\n0.254079 0.376435 0.083277 N\n0.232119 0.027058 0.736263 N\n0.767881 0.527058 0.763737 N\n0.767881 0.972942 0.263737 N\n0.232119 0.472942 0.236263 N\n",
"nsites": 80,
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"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-Mn-N",
"density": 6.076608916412507,
"density_atomic": 0.10008179224264487,
"volume": 799.3461968191252,
"volume_molar": 6.017219141519296,
"formula_full": "Mn40 Fe4 N36",
"formula_reduced": "Mn10FeN9",
"formula_anonymous": "AB9C10",
"energy": -721.28262051,
"energy_per_atom": -9.016032756375001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:46.976000Z",
"spacegroup": 14
},
{
"id": "mp-1175657",
"created_at": "2022-09-04T14:44:52.085543Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.018499 0.000000 0.000000\n1.482836 6.256590 0.000000\n0.823126 0.117643 15.465889\nLi Mn Co O\n9 2 5 16\ndirect\n0.687827 0.126927 0.562274 Li\n0.938593 0.621629 0.311625 Li\n0.181719 0.128343 0.059937 Li\n0.312173 0.873073 0.437726 Li\n0.551853 0.384643 0.186973 Li\n0.818281 0.871657 0.940063 Li\n0.448147 0.615357 0.813027 Li\n0.061407 0.378371 0.688375 Li\n0.500000 0.500000 0.000000 Li\n0.745278 0.001477 0.751581 Mn\n0.254722 0.998523 0.248419 Mn\n0.000000 0.500000 0.500000 Co\n0.625049 0.250002 0.376405 Co\n0.872452 0.739935 0.118645 Co\n0.127548 0.260065 0.881355 Co\n0.374951 0.749998 0.623595 Co\n0.188393 0.048216 0.657474 O\n0.444326 0.546430 0.410318 O\n0.705644 0.038509 0.155799 O\n0.866646 0.793970 0.533754 O\n0.119494 0.297139 0.284652 O\n0.318337 0.806538 0.039141 O\n0.979722 0.533682 0.901295 O\n0.575765 0.298141 0.785351 O\n0.133354 0.206030 0.466246 O\n0.424235 0.701859 0.214649 O\n0.681663 0.193462 0.960859 O\n0.811607 0.951784 0.342526 O\n0.020278 0.466318 0.098705 O\n0.294356 0.961491 0.844201 O\n0.880506 0.702861 0.715348 O\n0.555674 0.453570 0.589682 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
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