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{
"id": "mp-3038",
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{
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{
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"structure_string": "Al8 H4 Pb4 C8 O40\n1.0\n5.922459 0.000000 0.000000\n0.000000 8.846734 0.000000\n0.000000 0.000000 16.463944\nAl H Pb C O\n8 4 4 8 40\ndirect\n0.495932 0.159563 0.299041 Al\n0.504068 0.840437 0.700959 Al\n0.504068 0.659563 0.200959 Al\n0.995932 0.840437 0.700959 Al\n0.495932 0.340437 0.799041 Al\n0.004068 0.159563 0.299041 Al\n0.004068 0.340437 0.799041 Al\n0.995932 0.659563 0.200959 Al\n0.250000 0.390647 0.041232 H\n0.750000 0.609353 0.958768 H\n0.750000 0.890647 0.458768 H\n0.250000 0.109353 0.541232 H\n0.250000 0.482100 0.403990 Pb\n0.750000 0.517900 0.596010 Pb\n0.750000 0.982100 0.096010 Pb\n0.250000 0.017900 0.903990 Pb\n0.250000 0.738588 0.049670 C\n0.750000 0.261412 0.950330 C\n0.750000 0.238588 0.450330 C\n0.250000 0.761412 0.549670 C\n0.250000 0.081117 0.147975 C\n0.750000 0.918883 0.852025 C\n0.750000 0.581117 0.352025 C\n0.250000 0.418883 0.647975 C\n0.250000 0.741036 0.473018 O\n0.750000 0.258964 0.526982 O\n0.750000 0.241036 0.026982 O\n0.250000 0.758964 0.973018 O\n0.057139 0.099485 0.186434 O\n0.942861 0.900515 0.813566 O\n0.942861 0.599485 0.313566 O\n0.557139 0.900515 0.813566 O\n0.057139 0.400515 0.686434 O\n0.442861 0.099485 0.186434 O\n0.442861 0.400515 0.686434 O\n0.557139 0.599485 0.313566 O\n0.558454 0.229039 0.412038 O\n0.441546 0.770961 0.587962 O\n0.441546 0.729039 0.087962 O\n0.058454 0.770961 0.587962 O\n0.558454 0.270961 0.912038 O\n0.941546 0.229039 0.412038 O\n0.941546 0.270961 0.912038 O\n0.058454 0.729039 0.087962 O\n0.250000 0.771144 0.232585 O\n0.750000 0.228856 0.767415 O\n0.750000 0.271144 0.267415 O\n0.250000 0.728856 0.732585 O\n0.250000 0.537372 0.197284 O\n0.750000 0.462628 0.802716 O\n0.750000 0.037372 0.302716 O\n0.250000 0.962628 0.697284 O\n0.250000 0.050777 0.334710 O\n0.750000 0.949223 0.665290 O\n0.750000 0.550777 0.165290 O\n0.250000 0.449223 0.834710 O\n0.250000 0.293245 0.298563 O\n0.750000 0.706755 0.701437 O\n0.750000 0.793245 0.201437 O\n0.250000 0.206755 0.798563 O\n0.250000 0.042524 0.073704 O\n0.750000 0.957476 0.926296 O\n0.750000 0.542524 0.426296 O\n0.250000 0.457476 0.573704 O\n",
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"formula_full": "Al8 H4 Pb4 C8 O40",
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{
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"created_at": "2022-09-04T14:42:01.994293Z",
"structure_string": "Al4 In2 N6\n1.0\n5.672272 0.009076 0.000000\n-2.827042 4.898003 0.000000\n0.000000 0.000000 5.247610\nAl In N\n4 2 6\ndirect\n0.343408 0.334910 0.491745 Al\n0.656592 0.991501 0.491745 Al\n0.656592 0.665090 0.991745 Al\n0.343408 0.008499 0.991745 Al\n0.000000 0.678068 0.486754 In\n0.000000 0.321932 0.986754 In\n0.370759 0.333617 0.855610 N\n0.629241 0.962858 0.855610 N\n0.629241 0.666383 0.355610 N\n0.370759 0.037142 0.355610 N\n0.000000 0.702088 0.906537 N\n0.000000 0.297912 0.406537 N\n",
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"density": 4.7974845014060215,
"density_atomic": 0.08223234999477878,
"volume": 145.92797117876265,
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"formula_full": "Al4 In2 N6",
"formula_reduced": "Al2InN3",
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{
"id": "mp-866284",
"created_at": "2022-09-04T14:41:30.217804Z",
"structure_string": "Al2 Ir1 Os1\n1.0\n0.000000 3.015849 3.015849\n3.015849 0.000000 3.015849\n3.015849 3.015849 0.000000\nAl Ir Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Os\n",
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"formula_full": "Al2 Ir1 Os1",
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{
"id": "mp-862694",
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"structure_string": "Al2 Ir1 Rh1\n1.0\n0.000000 3.015708 3.015708\n3.015708 0.000000 3.015708\n3.015708 3.015708 0.000000\nAl Ir Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Al2 Ir1 Ru1\n1.0\n0.000000 3.009635 3.009635\n3.009635 0.000000 3.009635\n3.009635 3.009635 0.000000\nAl Ir Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Al4 Mo4 O14\n1.0\n6.785439 -0.234842 3.384542\n2.064166 5.038915 3.411169\n-0.275501 -0.211225 7.241189\nAl Mo O\n4 4 14\ndirect\n0.418601 0.969961 0.553778 Al\n0.916487 0.539259 0.497904 Al\n0.598275 0.363691 0.138241 Al\n0.495307 0.532395 0.492506 Al\n0.058650 0.493698 0.977044 Mo\n0.528625 0.018922 0.923823 Mo\n0.978769 0.012330 0.494315 Mo\n0.026937 0.978225 0.980203 Mo\n0.637737 0.668236 0.544354 O\n0.433140 0.276244 0.391699 O\n0.355318 0.952908 0.827303 O\n0.928875 0.671350 0.732345 O\n0.881114 0.283696 0.067233 O\n0.994496 0.818603 0.333530 O\n0.344141 0.385031 0.786405 O\n0.290807 0.864525 0.469798 O\n0.968827 0.403358 0.295271 O\n0.557618 0.658658 0.167912 O\n0.012326 0.193899 0.666326 O\n0.678085 0.106998 0.036672 O\n0.680102 0.183650 0.603761 O\n0.215767 0.624362 0.019576 O\n",
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{
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"structure_string": "Al4 Mo4 O14\n1.0\n6.681591 0.000000 0.000000\n2.817502 6.134736 0.000000\n2.755821 1.750212 5.927739\nAl Mo O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.610950 0.152874 0.606875 O\n0.389050 0.847126 0.393125 O\n0.882546 0.843772 0.405181 O\n0.679844 0.684251 0.988074 O\n0.991314 0.836593 0.821113 O\n0.345926 0.882703 0.895750 O\n0.828854 0.505763 0.317588 O\n0.355883 0.478147 0.319599 O\n0.320156 0.315749 0.011926 O\n0.171146 0.494237 0.682412 O\n0.654074 0.117297 0.104250 O\n0.117454 0.156228 0.594819 O\n0.644117 0.521853 0.680401 O\n0.008686 0.163407 0.178887 O\n",
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{
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"structure_string": "Al16 Mo24\n1.0\n7.953335 0.000000 -4.338765\n0.000000 8.499890 0.000000\n0.407721 0.000000 9.299584\nAl Mo\n16 24\ndirect\n0.904140 0.561783 0.351148 Al\n0.595860 0.061783 0.648852 Al\n0.095860 0.438217 0.648852 Al\n0.404140 0.938217 0.351148 Al\n0.837194 0.129574 0.925488 Al\n0.662806 0.629574 0.074512 Al\n0.162806 0.870426 0.074512 Al\n0.337194 0.370426 0.925488 Al\n0.629190 0.101036 0.261718 Al\n0.870810 0.601036 0.738282 Al\n0.370810 0.898964 0.738282 Al\n0.129190 0.398964 0.261718 Al\n0.642997 0.490861 0.489379 Al\n0.857003 0.990861 0.510621 Al\n0.357003 0.509139 0.510621 Al\n0.142997 0.009139 0.489379 Al\n0.442455 0.256600 0.403630 Mo\n0.057545 0.756600 0.596370 Mo\n0.557545 0.743400 0.596370 Mo\n0.942455 0.243400 0.403630 Mo\n0.804088 0.336972 0.106836 Mo\n0.695912 0.836972 0.893164 Mo\n0.195912 0.663028 0.893164 Mo\n0.304088 0.163028 0.106836 Mo\n0.582083 0.404403 0.211560 Mo\n0.917917 0.904403 0.788440 Mo\n0.417917 0.595597 0.788440 Mo\n0.082083 0.095597 0.211560 Mo\n0.658328 0.753278 0.345867 Mo\n0.841672 0.253278 0.654133 Mo\n0.341672 0.246722 0.654133 Mo\n0.158328 0.746722 0.345867 Mo\n0.852979 0.903315 0.229549 Mo\n0.647021 0.403315 0.770451 Mo\n0.147021 0.096685 0.770451 Mo\n0.352979 0.596685 0.229549 Mo\n0.455560 0.863178 0.057709 Mo\n0.044440 0.363178 0.942291 Mo\n0.544440 0.136822 0.942291 Mo\n0.955560 0.636822 0.057709 Mo\n",
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{
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"created_at": "2022-09-04T14:44:17.486038Z",
"structure_string": "Al16 Mo24\n1.0\n8.998011 0.000000 0.000000\n0.000000 7.628175 0.000000\n0.000000 3.019697 9.327463\nAl Mo\n16 24\ndirect\n0.464010 0.581560 0.323449 Al\n0.964010 0.918440 0.676551 Al\n0.535990 0.418440 0.676551 Al\n0.035990 0.081560 0.323449 Al\n0.878820 0.968382 0.929225 Al\n0.378820 0.531618 0.070775 Al\n0.121180 0.031618 0.070775 Al\n0.621180 0.468382 0.929225 Al\n0.901599 0.434193 0.248653 Al\n0.401599 0.065807 0.751347 Al\n0.098401 0.565807 0.751347 Al\n0.598401 0.934193 0.248653 Al\n0.489953 0.201294 0.476339 Al\n0.989953 0.298706 0.523661 Al\n0.510047 0.798706 0.523661 Al\n0.010047 0.701294 0.476339 Al\n0.764535 0.017986 0.447926 Mo\n0.264535 0.482014 0.552074 Mo\n0.235465 0.982014 0.552074 Mo\n0.735465 0.517986 0.447926 Mo\n0.665477 0.687911 0.107225 Mo\n0.165477 0.812089 0.892775 Mo\n0.334523 0.312089 0.892775 Mo\n0.834523 0.187911 0.107225 Mo\n0.618522 0.314829 0.219826 Mo\n0.118522 0.185171 0.780174 Mo\n0.381478 0.685171 0.780174 Mo\n0.881478 0.814829 0.219826 Mo\n0.225071 0.345124 0.340898 Mo\n0.725071 0.154876 0.659102 Mo\n0.774929 0.654876 0.659102 Mo\n0.274929 0.845124 0.340898 Mo\n0.138139 0.662229 0.188954 Mo\n0.638139 0.837771 0.811046 Mo\n0.861861 0.337771 0.811046 Mo\n0.361861 0.162229 0.188954 Mo\n0.105501 0.385774 0.054161 Mo\n0.605501 0.114226 0.945839 Mo\n0.894499 0.614226 0.945839 Mo\n0.394499 0.885774 0.054161 Mo\n",
"nsites": 40,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-Mo",
"density": 7.091840142062068,
"density_atomic": 0.06247831219081079,
"volume": 640.2221602568056,
"volume_molar": 9.638769916844403,
"formula_full": "Al16 Mo24",
"formula_reduced": "Al2Mo3",
"formula_anonymous": "A2B3",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -317.62690291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.569000Z",
"spacegroup": 14
},
{
"id": "mp-18093",
"created_at": "2022-09-04T14:39:58.302414Z",
"structure_string": "Al8 Mo12 C4\n1.0\n6.889947 0.000000 0.000000\n0.000000 6.889947 0.000000\n0.000000 0.000000 6.889947\nAl Mo C\n8 12 4\ndirect\n0.566707 0.433293 0.933293 Al\n0.683293 0.683293 0.683293 Al\n0.933293 0.566707 0.433293 Al\n0.433293 0.933293 0.566707 Al\n0.183293 0.816707 0.316707 Al\n0.816707 0.316707 0.183293 Al\n0.316707 0.183293 0.816707 Al\n0.066707 0.066707 0.066707 Al\n0.625000 0.298213 0.548213 Mo\n0.701787 0.048213 0.875000 Mo\n0.548213 0.625000 0.298213 Mo\n0.951787 0.375000 0.798213 Mo\n0.298213 0.548213 0.625000 Mo\n0.451787 0.125000 0.201787 Mo\n0.048213 0.875000 0.701787 Mo\n0.798213 0.951787 0.375000 Mo\n0.201787 0.451787 0.125000 Mo\n0.875000 0.701787 0.048213 Mo\n0.375000 0.798213 0.951787 Mo\n0.125000 0.201787 0.451787 Mo\n0.875000 0.125000 0.625000 C\n0.125000 0.625000 0.875000 C\n0.625000 0.875000 0.125000 C\n0.375000 0.375000 0.375000 C\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mo",
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],
"chemical_system": "Al-C-Mo",
"density": 7.184749572589145,
"density_atomic": 0.07337761609409227,
"volume": 327.0752209941619,
"volume_molar": 8.207054249728959,
"formula_full": "Al8 Mo12 C4",
"formula_reduced": "Al2Mo3C",
"formula_anonymous": "AB2C3",
"energy": -201.2264642,
"energy_per_atom": -8.384436008333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -201.2264642,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:05.003000Z",
"spacegroup": 213
}
]
}