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{
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{
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"structure_string": "Rb8 Pd12 Se8\n1.0\n9.622342 0.000000 0.000000\n4.811171 7.002488 0.000000\n4.811171 0.000000 12.257506\nRb Pd Se\n8 12 8\ndirect\n0.604091 0.244513 0.035486 Rb\n0.360423 0.755487 0.035486 Rb\n0.151396 0.244513 0.964514 Rb\n0.145909 0.255487 0.464514 Rb\n0.884090 0.755487 0.964514 Rb\n0.389577 0.744513 0.464514 Rb\n0.598604 0.255487 0.535486 Rb\n0.865910 0.744513 0.535486 Rb\n0.875000 0.250000 0.250000 Pd\n0.875000 0.750000 0.250000 Pd\n0.875000 0.250000 0.750000 Pd\n0.375000 0.750000 0.750000 Pd\n0.650217 0.140705 0.773488 Pd\n0.576295 0.859295 0.773488 Pd\n0.209078 0.140705 0.226512 Pd\n0.099783 0.359295 0.726512 Pd\n0.564410 0.859295 0.226512 Pd\n0.173705 0.640705 0.726512 Pd\n0.540922 0.359295 0.273488 Pd\n0.185590 0.640705 0.273488 Pd\n0.669323 0.544488 0.170074 Se\n0.160602 0.455512 0.170074 Se\n0.786188 0.544488 0.829926 Se\n0.080677 0.955512 0.329926 Se\n0.383886 0.455512 0.829926 Se\n0.589398 0.044488 0.329926 Se\n0.963812 0.955512 0.670074 Se\n0.366114 0.044488 0.670074 Se\n",
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{
"id": "mp-13936",
"created_at": "2022-09-04T14:48:24.629089Z",
"structure_string": "Sr2 Gd1 Re1 O6\n1.0\n0.000000 4.203931 4.203931\n4.203931 0.000000 4.203931\n4.203931 4.203931 0.000000\nSr Gd Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Re\n0.765928 0.765928 0.234072 O\n0.765928 0.234072 0.765928 O\n0.234072 0.765928 0.234072 O\n0.765928 0.234072 0.234072 O\n0.234072 0.234072 0.765928 O\n0.234072 0.765928 0.765928 O\n",
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"formula_full": "Sr2 Gd1 Re1 O6",
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{
"id": "mp-1212995",
"created_at": "2022-09-04T14:48:24.631314Z",
"structure_string": "Dy6 Cu22 Si8\n1.0\n-4.212603 -7.296443 0.000000\n-4.212603 7.296443 0.000000\n0.000000 0.000000 -8.609236\nDy Cu Si\n6 22 8\ndirect\n0.802100 0.197900 0.750000 Dy\n0.197900 0.802100 0.250000 Dy\n0.395800 0.197900 0.750000 Dy\n0.604200 0.802100 0.250000 Dy\n0.802100 0.604200 0.750000 Dy\n0.197900 0.395800 0.250000 Dy\n0.847199 0.152801 0.410156 Cu\n0.152801 0.847199 0.589844 Cu\n0.305603 0.152801 0.410156 Cu\n0.152801 0.847199 0.910156 Cu\n0.694397 0.847199 0.589844 Cu\n0.847199 0.152801 0.089844 Cu\n0.847199 0.694397 0.410156 Cu\n0.694397 0.847199 0.910156 Cu\n0.152801 0.305603 0.589844 Cu\n0.305603 0.152801 0.089844 Cu\n0.152801 0.305603 0.910156 Cu\n0.847199 0.694397 0.089844 Cu\n0.434433 0.565567 0.750000 Cu\n0.565567 0.434433 0.250000 Cu\n0.131134 0.565567 0.750000 Cu\n0.868866 0.434433 0.250000 Cu\n0.434433 0.868866 0.750000 Cu\n0.565567 0.131134 0.250000 Cu\n0.666667 0.333333 0.007459 Cu\n0.333333 0.666667 0.992541 Cu\n0.333333 0.666667 0.507459 Cu\n0.666667 0.333333 0.492541 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n",
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{
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"structure_string": "Co4 P4 O16\n1.0\n4.767415 0.000000 0.000000\n0.000000 5.821977 0.000000\n0.000000 0.000000 9.958454\nCo P O\n4 4 16\ndirect\n0.444339 0.750000 0.219175 Co\n0.944339 0.250000 0.280825 Co\n0.055661 0.750000 0.719175 Co\n0.555661 0.250000 0.780825 Co\n0.412794 0.250000 0.095360 P\n0.912794 0.750000 0.404640 P\n0.087206 0.250000 0.595360 P\n0.587206 0.750000 0.904640 P\n0.664772 0.750000 0.053564 O\n0.730652 0.250000 0.115153 O\n0.265208 0.043538 0.171354 O\n0.265208 0.456462 0.171354 O\n0.765208 0.543538 0.328646 O\n0.765208 0.956462 0.328646 O\n0.230652 0.750000 0.384847 O\n0.164772 0.250000 0.446436 O\n0.835228 0.750000 0.553564 O\n0.769348 0.250000 0.615153 O\n0.234792 0.043538 0.671354 O\n0.234792 0.456462 0.671354 O\n0.734792 0.543538 0.828646 O\n0.734792 0.956462 0.828646 O\n0.269348 0.750000 0.884847 O\n0.335228 0.250000 0.946436 O\n",
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{
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"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.643697 -2.846966 0.000000\n1.643697 2.846966 0.000000\n0.000000 0.000000 37.328259\nMo W Se S\n3 1 6 2\ndirect\n0.333333 0.666667 0.093907 Mo\n0.333333 0.666667 0.469655 Mo\n0.666667 0.333333 0.281802 Mo\n0.666667 0.333333 0.657540 W\n0.333333 0.666667 0.326959 Se\n0.333333 0.666667 0.702971 Se\n0.666667 0.333333 0.048769 Se\n0.666667 0.333333 0.139068 Se\n0.333333 0.666667 0.236660 Se\n0.333333 0.666667 0.612099 Se\n0.666667 0.333333 0.428545 S\n0.666667 0.333333 0.510771 S\n",
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{
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{
"id": "mp-570152",
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"structure_string": "Co8 Sn12 Se12\n1.0\n6.213809 -6.227211 0.000000\n6.213809 6.227211 0.000000\n-0.026833 0.000000 8.797093\nCo Sn Se\n8 12 12\ndirect\n0.258323 0.762077 0.755411 Co\n0.244589 0.741677 0.237923 Co\n0.762077 0.755411 0.258323 Co\n0.237923 0.244589 0.741677 Co\n0.258524 0.258524 0.258524 Co\n0.741476 0.741476 0.741476 Co\n0.755411 0.258323 0.762077 Co\n0.741677 0.237923 0.244589 Co\n0.673591 0.844203 0.000590 Sn\n0.499933 0.828469 0.342373 Sn\n0.326409 0.155797 0.999410 Sn\n0.171531 0.657627 0.500067 Sn\n0.000590 0.673591 0.844203 Sn\n0.999410 0.326409 0.155797 Sn\n0.828469 0.342373 0.499933 Sn\n0.500067 0.171531 0.657627 Sn\n0.342373 0.499933 0.828469 Sn\n0.155797 0.999410 0.326409 Sn\n0.657627 0.500067 0.171531 Sn\n0.844203 0.000590 0.673591 Sn\n0.998586 0.660277 0.156595 Se\n0.339723 0.843405 0.001414 Se\n0.156595 0.998586 0.660277 Se\n0.344514 0.497782 0.161137 Se\n0.497782 0.161137 0.344514 Se\n0.502218 0.838863 0.655486 Se\n0.655486 0.502218 0.838863 Se\n0.838863 0.655486 0.502218 Se\n0.001414 0.339723 0.843405 Se\n0.660277 0.156595 0.998586 Se\n0.161137 0.344514 0.497782 Se\n0.843405 0.001414 0.339723 Se\n",
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{
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"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.472379 -0.021557 2.978041\n0.034734 0.158148 -7.179948\n0.124183 -14.428149 0.327343\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.091219 0.433407 0.435084 Sm\n0.903440 0.553625 0.959249 Sm\n0.803370 0.606841 0.723830 Mg\n0.588439 0.777017 0.273250 Mo\n0.414089 0.218178 0.776926 Mo\n0.501500 0.755685 0.033714 I\n0.498511 0.270717 0.529273 I\n0.744277 0.287413 0.196094 I\n0.275439 0.719020 0.681111 I\n0.158800 0.943598 0.317391 I\n0.847423 0.067801 0.804826 I\n0.768191 0.880114 0.528978 I\n0.219348 0.133820 0.057580 I\n0.388479 0.687540 0.149456 O\n0.627682 0.339619 0.647739 O\n0.261093 0.635621 0.966294 O\n0.728550 0.381400 0.460088 O\n0.583809 0.544244 0.016495 O\n0.416282 0.482361 0.528009 O\n0.746787 0.027912 0.179540 O\n0.264841 0.979336 0.679220 O\n0.903763 0.397408 0.095776 O\n0.085044 0.602873 0.588428 O\n0.943773 0.388310 0.286012 O\n0.079948 0.630484 0.772986 O\n0.430389 0.985946 0.295051 O\n0.566656 0.002271 0.787622 O\n0.234337 0.185485 0.386092 O\n0.806264 0.813169 0.841920 O\n0.106978 0.772690 0.414662 O\n0.887225 0.210661 0.916063 O\n0.530203 0.918215 0.542297 O\n0.453952 0.087098 0.049669 O\n0.783258 0.829717 0.655460 O\n0.218620 0.172783 0.182563 O\n0.959832 0.145960 0.539102 O\n0.015180 0.871457 0.038912 O\n0.775158 0.933343 0.364427 O\n0.255700 0.107628 0.870953 O\n0.387690 0.598080 0.338144 O\n0.661259 0.410763 0.827640 O\n0.726240 0.640379 0.226597 O\n0.292146 0.366307 0.733678 O\n",
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"elements": [
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],
"chemical_system": "I-Mg-Mo-O-Sm",
"density": 4.9971039938211135,
"density_atomic": 0.06431070523264623,
"volume": 668.6289606753027,
"volume_molar": 9.364134226509716,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
"formula_anonymous": "AB2C2D8E30",
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"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.68503368,
"band_gap": 2.8017000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.604000Z",
"spacegroup": 1
},
{
"id": "mp-1339909",
"created_at": "2022-09-04T14:48:24.669789Z",
"structure_string": "Zn4 Ni2 Sb2 O12\n1.0\n7.617347 0.000000 0.000000\n0.000000 5.265367 0.000000\n0.000000 0.273465 5.289146\nZn Ni Sb O\n4 2 2 12\ndirect\n0.250000 0.557625 0.480167 Zn\n0.750000 0.442375 0.519833 Zn\n0.250000 0.020518 0.967682 Zn\n0.750000 0.979482 0.032318 Zn\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.565190 0.676771 0.670814 O\n0.931193 0.188211 0.836667 O\n0.065190 0.323229 0.329186 O\n0.431193 0.811789 0.163333 O\n0.568807 0.188211 0.836667 O\n0.068807 0.811789 0.163333 O\n0.750000 0.587391 0.130680 O\n0.934810 0.676771 0.670814 O\n0.250000 0.914614 0.610329 O\n0.434810 0.323229 0.329186 O\n0.250000 0.412609 0.869320 O\n0.750000 0.085386 0.389671 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ni",
"Sb",
"O"
],
"chemical_system": "Ni-O-Sb-Zn",
"density": 6.375896012702042,
"density_atomic": 0.09427836738598895,
"volume": 212.13774224703295,
"volume_molar": 6.387616721601155,
"formula_full": "Zn4 Ni2 Sb2 O12",
"formula_reduced": "Zn2NiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -114.71178367,
"energy_per_atom": -5.7355891835,
"energy_above_hull": null,
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"energy_uncorrected": -101.38578367,
"band_gap": 0.2226999999999996,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:48.658000Z",
"spacegroup": 11
},
{
"id": "mp-34457",
"created_at": "2022-09-04T14:48:24.711572Z",
"structure_string": "Li12 Co6 Cl24\n1.0\n7.222949 0.000000 0.000000\n3.456799 6.436587 0.000000\n0.209692 0.148577 17.769707\nLi Co Cl\n12 6 24\ndirect\n0.446615 0.781694 0.818478 Li\n0.502884 0.990071 0.002035 Li\n0.330502 0.331695 0.831619 Li\n0.112125 0.448419 0.485658 Li\n0.995533 0.004051 0.499722 Li\n0.161625 0.171681 0.666822 Li\n0.775432 0.105941 0.152938 Li\n0.885265 0.235570 0.847412 Li\n0.829128 0.837374 0.333376 Li\n0.660918 0.675781 0.167694 Li\n0.551347 0.890197 0.515016 Li\n0.212813 0.570835 0.178795 Li\n0.011410 0.495143 0.998014 Co\n0.497577 0.502665 0.999984 Co\n0.680984 0.163140 0.664127 Co\n0.347475 0.827624 0.330897 Co\n0.171562 0.654497 0.668609 Co\n0.836731 0.320147 0.335476 Co\n0.677891 0.649665 0.922572 Cl\n0.496031 0.026207 0.745266 Cl\n0.640049 0.199704 0.922726 Cl\n0.344015 0.334962 0.590632 Cl\n0.492191 0.492076 0.742941 Cl\n0.169230 0.182739 0.920975 Cl\n0.161170 0.693332 0.410836 Cl\n0.306409 0.837325 0.588892 Cl\n0.025449 0.496571 0.745738 Cl\n0.186679 0.644503 0.925074 Cl\n0.162210 0.156310 0.410394 Cl\n0.010660 0.002636 0.256684 Cl\n0.842943 0.837835 0.589652 Cl\n0.993108 0.993932 0.743070 Cl\n0.816410 0.353994 0.074335 Cl\n0.973756 0.501750 0.255051 Cl\n0.691323 0.161201 0.412243 Cl\n0.841147 0.307625 0.588337 Cl\n0.842751 0.805962 0.080737 Cl\n0.510348 0.504477 0.257241 Cl\n0.660250 0.660799 0.409447 Cl\n0.354881 0.791715 0.080621 Cl\n0.506569 0.975147 0.253882 Cl\n0.330603 0.337008 0.075985 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"Co",
"Cl"
],
"chemical_system": "Cl-Co-Li",
"density": 2.5884193545201937,
"density_atomic": 0.05083921444787571,
"volume": 826.1339294111565,
"volume_molar": 11.845463832204496,
"formula_full": "Li12 Co6 Cl24",
"formula_reduced": "Li2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -172.91731435,
"energy_per_atom": -4.117078913095238,
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"updated_at": "2021-11-28T01:39:33.988000Z",
"spacegroup": 1
}
]
}