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{
"id": "mp-685218",
"created_at": "2022-09-04T14:39:08.820323Z",
"structure_string": "Fe24 Co12 O48\n1.0\n5.232719 -0.008007 2.993964\n1.736690 4.936124 2.993964\n-0.045701 -0.032315 36.022311\nFe Co O\n24 12 48\ndirect\n0.123720 0.123720 0.019867 Fe\n0.000998 0.502870 0.082183 Fe\n0.502978 0.502978 -0.000974 Fe\n0.122867 0.122867 0.188041 Fe\n0.502870 0.000998 0.082183 Fe\n0.994034 0.501143 0.250536 Fe\n0.119241 0.119241 0.355442 Fe\n0.502652 0.502652 0.165011 Fe\n0.998597 0.498732 0.417393 Fe\n0.498732 0.998597 0.417393 Fe\n0.118469 0.118469 0.522164 Fe\n0.501143 0.994034 0.250536 Fe\n-0.000522 0.498906 0.583662 Fe\n0.878970 0.878970 0.312742 Fe\n0.119235 0.119235 0.688900 Fe\n-0.000122 0.499737 0.750201 Fe\n0.879819 0.879819 0.478429 Fe\n0.119417 0.119417 0.854958 Fe\n0.498906 -0.000522 0.583662 Fe\n0.002818 0.498437 0.916255 Fe\n0.499737 -0.000122 0.750201 Fe\n0.880766 0.880766 0.644951 Fe\n0.880718 0.880718 0.811508 Fe\n0.498437 0.002818 0.916255 Fe\n0.497679 0.497679 0.084391 Co\n0.499799 0.499799 0.250006 Co\n0.498963 0.498963 0.333690 Co\n0.878749 0.878749 0.144720 Co\n0.499612 0.499612 0.416538 Co\n0.499409 0.499409 0.500375 Co\n0.499854 0.499854 0.583326 Co\n0.500561 0.500561 0.666732 Co\n0.500367 0.500367 0.749914 Co\n0.500036 0.500036 0.833410 Co\n0.502413 0.502413 0.916242 Co\n0.877677 0.877677 0.978056 Co\n0.260504 0.260504 0.044713 O\n0.265637 0.707003 0.046890 O\n0.262100 0.262100 0.122542 O\n0.707003 0.265637 0.046890 O\n0.285457 0.733533 0.122148 O\n0.257251 0.257251 0.209842 O\n0.249982 0.730718 0.208203 O\n0.253389 0.253389 0.288427 O\n0.733533 0.285457 0.122148 O\n0.729740 0.729740 0.047990 O\n0.730718 0.249982 0.208203 O\n0.738335 0.738335 0.123487 O\n0.266389 0.755463 0.289557 O\n0.253222 0.253222 0.377086 O\n0.246156 0.731337 0.377109 O\n0.755463 0.266389 0.289557 O\n0.249862 0.249862 0.455525 O\n0.743549 0.743549 0.213152 O\n0.731337 0.246156 0.377109 O\n0.748383 0.748383 0.289696 O\n0.268848 0.753321 0.456056 O\n0.250788 0.250788 0.544057 O\n0.748201 0.748201 0.378460 O\n0.253311 0.253311 0.621809 O\n0.753321 0.268848 0.456056 O\n0.245790 0.730698 0.543167 O\n0.730698 0.245790 0.543167 O\n0.749248 0.749248 0.455739 O\n0.269655 0.754491 0.623022 O\n0.251738 0.251738 0.710693 O\n0.254128 0.254128 0.788156 O\n0.246941 0.731680 0.709723 O\n0.747135 0.747135 0.544622 O\n0.754491 0.269655 0.623022 O\n0.731680 0.246941 0.709723 O\n0.750891 0.750891 0.621973 O\n0.269898 0.755033 0.789580 O\n0.249570 0.249570 0.877258 O\n0.755033 0.269898 0.789580 O\n0.747820 0.747820 0.711142 O\n0.246486 0.733279 0.876303 O\n0.260702 0.260702 0.952127 O\n0.750831 0.750831 0.788563 O\n0.733279 0.246486 0.876303 O\n0.277576 0.746412 0.958387 O\n0.746412 0.277576 0.958387 O\n0.748440 0.748440 0.877326 O\n0.739480 0.739480 0.956429 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 5.016547430942951,
"density_atomic": 0.09013373404585226,
"volume": 931.9485194884754,
"volume_molar": 6.681339482658574,
"formula_full": "Fe24 Co12 O48",
"formula_reduced": "Fe2CoO4",
"formula_anonymous": "AB2C4",
"energy": -652.5997860499999,
"energy_per_atom": -7.7690450720238085,
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"energy_uncorrected": -545.82378605,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.449000Z",
"spacegroup": 8
},
{
"id": "mp-1175194",
"created_at": "2022-09-04T14:39:08.815738Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.045340 0.000000 0.000000\n0.756478 6.437314 0.000000\n1.129960 0.560588 6.703956\nLi Mn Co O\n7 4 1 12\ndirect\n0.753687 0.749745 0.742585 Li\n0.763064 0.422081 0.102107 Li\n0.248387 0.907177 0.582136 Li\n0.245367 0.588166 0.914771 Li\n0.746235 0.078465 0.407018 Li\n0.239835 0.254863 0.252345 Li\n0.999490 0.666383 0.334312 Li\n0.004064 0.994030 0.010296 Mn\n0.501199 0.505740 0.487931 Mn\n0.999539 0.339506 0.655957 Mn\n0.497638 0.165902 0.836501 Mn\n0.509470 0.828201 0.177190 Co\n0.862597 0.729552 0.039419 O\n0.846073 0.379820 0.381516 O\n0.359013 0.891673 0.879069 O\n0.395642 0.554894 0.228333 O\n0.873407 0.054043 0.736069 O\n0.358024 0.228876 0.536829 O\n0.612128 0.779145 0.459737 O\n0.622379 0.446713 0.765950 O\n0.138410 0.952368 0.258550 O\n0.139119 0.607339 0.623721 O\n0.647514 0.102276 0.126436 O\n0.137718 0.273045 0.961221 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9601533864409095,
"density_atomic": 0.11022623020731277,
"volume": 217.7340180722951,
"volume_molar": 5.463437104465605,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.85002056,
"energy_per_atom": -6.910417523333333,
"energy_above_hull": null,
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"energy_uncorrected": -149.29602056,
"band_gap": 0.8353999999999999,
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"updated_at": "2021-11-28T01:34:25.511000Z",
"spacegroup": 1
},
{
"id": "mp-1183923",
"created_at": "2022-09-04T14:39:08.813376Z",
"structure_string": "Cs1 Ac1 O3\n1.0\n4.870277 0.000000 0.000000\n0.000000 4.870277 0.000000\n0.000000 0.000000 4.870277\nCs Ac O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.499999 0.499999 0.499999 Ac\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
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"elements": [
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"Ac",
"O"
],
"chemical_system": "Ac-Cs-O",
"density": 5.863348429784877,
"density_atomic": 0.043282168983802445,
"volume": 115.52101286493193,
"volume_molar": 13.91367600420782,
"formula_full": "Cs1 Ac1 O3",
"formula_reduced": "CsAcO3",
"formula_anonymous": "ABC3",
"energy": -30.80711666,
"energy_per_atom": -6.161423332,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:41.809000Z",
"spacegroup": 221
},
{
"id": "mp-1238646",
"created_at": "2022-09-04T14:39:08.803903Z",
"structure_string": "Na2 Ga2 B2 P4 H6 O20\n1.0\n6.959690 4.357209 -2.426169\n6.959690 -4.357209 -2.426169\n1.340747 0.000000 -7.863865\nNa Ga B P H O\n2 2 2 4 6 20\ndirect\n0.071139 0.928861 0.250000 Na\n0.928861 0.071139 0.750000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.605883 0.394117 0.750000 B\n0.394117 0.605883 0.250000 B\n0.261897 0.138884 0.824571 P\n0.861116 0.738103 0.675429 P\n0.738103 0.861116 0.175429 P\n0.138884 0.261897 0.324571 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.270077 0.485147 0.130655 H\n0.514853 0.729923 0.369345 H\n0.729923 0.514853 0.869345 H\n0.485147 0.270077 0.630655 H\n0.205541 0.401269 0.120316 O\n0.598731 0.794459 0.379684 O\n0.794459 0.598731 0.879684 O\n0.401269 0.205541 0.620316 O\n0.573319 0.342638 0.646131 O\n0.657362 0.426681 0.853869 O\n0.426681 0.657362 0.353869 O\n0.342638 0.573319 0.146131 O\n0.210655 0.018037 0.777267 O\n0.981963 0.789345 0.722733 O\n0.789345 0.981963 0.222733 O\n0.018037 0.210655 0.277267 O\n0.354440 0.026278 0.988629 O\n0.973722 0.645560 0.511371 O\n0.645560 0.973722 0.011371 O\n0.026278 0.354440 0.488629 O\n0.104818 0.322046 0.864271 O\n0.677954 0.895182 0.635729 O\n0.895182 0.677954 0.135729 O\n0.322046 0.104818 0.364271 O\n",
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"B",
"P",
"H",
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],
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"density": 2.4319066859524288,
"density_atomic": 0.0802507931732365,
"volume": 448.5936970403171,
"volume_molar": 7.504151076737736,
"formula_full": "Na2 Ga2 B2 P4 H6 O20",
"formula_reduced": "NaGaBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -238.54298772,
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"updated_at": "2021-11-28T01:34:41.608000Z",
"spacegroup": 15
},
{
"id": "mp-1192848",
"created_at": "2022-09-04T14:39:08.801182Z",
"structure_string": "U8 Mn1 S17\n1.0\n6.505597 4.156854 -1.323611\n6.505597 -4.156854 -1.323611\n-0.000567 0.000000 -10.293352\nU Mn S\n8 1 17\ndirect\n0.817968 0.301385 0.298635 U\n0.301385 0.817968 0.298635 U\n0.182032 0.698615 0.701365 U\n0.698615 0.182032 0.701365 U\n0.796580 0.796580 0.456313 U\n0.203420 0.203420 0.543687 U\n0.317663 0.317663 0.016402 U\n0.682337 0.682337 0.983598 U\n0.000000 0.000000 0.000000 Mn\n0.179460 0.566830 0.464874 S\n0.566830 0.179460 0.464874 S\n0.820540 0.433170 0.535126 S\n0.433170 0.820540 0.535126 S\n0.942097 0.327361 0.033923 S\n0.327361 0.942097 0.033923 S\n0.057903 0.672639 0.966077 S\n0.672639 0.057903 0.966077 S\n0.941533 0.941533 0.228070 S\n0.058467 0.058467 0.771930 S\n0.788046 0.788046 0.720143 S\n0.211954 0.211954 0.279857 S\n0.698466 0.698466 0.244584 S\n0.301534 0.301534 0.755416 S\n0.478340 0.478340 0.170037 S\n0.521660 0.521660 0.829963 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 26,
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"elements": [
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"density": 7.469428650193773,
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"formula_full": "U8 Mn1 S17",
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{
"id": "mp-1212439",
"created_at": "2022-09-04T14:39:08.800163Z",
"structure_string": "Hf10 Al6 C2\n1.0\n4.079379 -7.065691 0.000000\n4.079379 7.065691 0.000000\n0.000000 0.000000 5.688055\nHf Al C\n10 6 2\ndirect\n0.224082 0.000000 0.250000 Hf\n0.775918 0.000000 0.750000 Hf\n0.000000 0.224082 0.250000 Hf\n0.000000 0.775918 0.750000 Hf\n0.775918 0.775918 0.250000 Hf\n0.224082 0.224082 0.750000 Hf\n0.333333 0.666667 0.000000 Hf\n0.666667 0.333333 0.000000 Hf\n0.666667 0.333333 0.500000 Hf\n0.333333 0.666667 0.500000 Hf\n0.597371 0.000000 0.250000 Al\n0.402629 0.000000 0.750000 Al\n0.000000 0.597371 0.250000 Al\n0.000000 0.402629 0.750000 Al\n0.402629 0.402629 0.250000 Al\n0.597371 0.597371 0.750000 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
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"elements": [
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],
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"density": 9.980481971558358,
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"formula_full": "Hf10 Al6 C2",
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"spacegroup": 193
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{
"id": "mp-542964",
"created_at": "2022-09-04T14:39:08.799520Z",
"structure_string": "Eu4 Tm8 Se16\n1.0\n4.085469 0.000000 0.000000\n0.000000 12.459132 0.000000\n0.000000 0.000000 14.785880\nEu Tm Se\n4 8 16\ndirect\n0.750000 0.740327 0.834305 Eu\n0.250000 0.259673 0.165695 Eu\n0.750000 0.240327 0.665695 Eu\n0.250000 0.759673 0.334305 Eu\n0.750000 0.082785 0.402362 Tm\n0.250000 0.917215 0.597638 Tm\n0.750000 0.582785 0.097638 Tm\n0.250000 0.417215 0.902362 Tm\n0.750000 0.062505 0.889226 Tm\n0.250000 0.937495 0.110774 Tm\n0.750000 0.562505 0.610774 Tm\n0.250000 0.437495 0.389226 Tm\n0.750000 0.294334 0.327544 Se\n0.250000 0.705666 0.672456 Se\n0.750000 0.794334 0.172456 Se\n0.250000 0.205666 0.827544 Se\n0.750000 0.369484 0.030949 Se\n0.250000 0.630516 0.969051 Se\n0.750000 0.869484 0.469051 Se\n0.250000 0.130516 0.530949 Se\n0.750000 0.973346 0.715593 Se\n0.250000 0.026654 0.284407 Se\n0.750000 0.473346 0.784407 Se\n0.250000 0.526654 0.215593 Se\n0.750000 0.091444 0.077758 Se\n0.250000 0.908556 0.922242 Se\n0.750000 0.591444 0.422242 Se\n0.250000 0.408556 0.577758 Se\n",
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{
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