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{
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"results": [
{
"id": "mp-622209",
"created_at": "2022-09-04T14:43:41.339221Z",
"structure_string": "Al12 Ni4\n1.0\n4.806885 0.000000 0.000000\n0.000000 6.556816 0.000000\n0.000000 0.000000 7.294313\nAl Ni\n12 4\ndirect\n0.915174 0.008567 0.250000 Al\n0.361057 0.171433 0.445417 Al\n0.361057 0.171433 0.054583 Al\n0.861057 0.328567 0.554583 Al\n0.138943 0.671433 0.445417 Al\n0.638943 0.828567 0.945417 Al\n0.138943 0.671433 0.054583 Al\n0.638943 0.828567 0.554583 Al\n0.861057 0.328567 0.945417 Al\n0.584826 0.508567 0.250000 Al\n0.084826 0.991433 0.750000 Al\n0.415174 0.491433 0.750000 Al\n0.443836 0.871255 0.250000 Ni\n0.056164 0.371255 0.250000 Ni\n0.556164 0.128745 0.750000 Ni\n0.943836 0.628745 0.750000 Ni\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Al",
"Ni"
],
"chemical_system": "Al-Ni",
"density": 4.034331991661709,
"density_atomic": 0.06959513137038977,
"volume": 229.90113941802872,
"volume_molar": 8.653106390373459,
"formula_full": "Al12 Ni4",
"formula_reduced": "Al3Ni",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.152000Z",
"spacegroup": 62
},
{
"id": "mp-675601",
"created_at": "2022-09-04T14:44:28.787578Z",
"structure_string": "Al12 N4 O12\n1.0\n5.661763 0.000000 0.000000\n0.000000 5.710096 0.000000\n0.000000 0.000000 8.068303\nAl N O\n12 4 12\ndirect\n0.250000 0.507871 0.117251 Al\n0.750000 0.992129 0.617251 Al\n0.250000 0.249381 0.742404 Al\n0.750000 0.492129 0.882749 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.749381 0.757596 Al\n0.750000 0.750619 0.257596 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.250000 0.007871 0.382749 Al\n0.750000 0.250619 0.242404 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.273832 0.508327 N\n0.250000 0.773832 0.991673 N\n0.750000 0.226168 0.008327 N\n0.750000 0.726168 0.491673 N\n0.486825 0.501648 0.746548 O\n0.250000 0.740985 0.512633 O\n0.750000 0.759015 0.012633 O\n0.486825 0.001648 0.753452 O\n0.513175 0.998352 0.246548 O\n0.986825 0.998352 0.246548 O\n0.250000 0.240985 0.987367 O\n0.750000 0.259015 0.487367 O\n0.986825 0.498352 0.253452 O\n0.513175 0.498352 0.253452 O\n0.013175 0.501648 0.746548 O\n0.013175 0.001648 0.753452 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"N",
"O"
],
"chemical_system": "Al-N-O",
"density": 3.6401097858453895,
"density_atomic": 0.10734473200540169,
"volume": 260.84186412232145,
"volume_molar": 5.610094363733621,
"formula_full": "Al12 N4 O12",
"formula_reduced": "Al3NO3",
"formula_anonymous": "AB3C3",
"energy": -217.60383282,
"energy_per_atom": -7.771565457857143,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -207.91583282,
"band_gap": 4.0829,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.545000Z",
"spacegroup": 62
},
{
"id": "mp-571247",
"created_at": "2022-09-04T14:41:53.798164Z",
"structure_string": "Al12 Mo4\n1.0\n1.802484 8.224209 0.000000\n-1.802484 8.224209 0.000000\n0.000000 1.727727 8.217591\nAl Mo\n12 4\ndirect\n0.434503 0.434503 0.920742 Al\n0.934506 0.934506 0.178537 Al\n0.439535 0.439535 0.415602 Al\n0.312437 0.312437 0.723196 Al\n0.811145 0.811145 0.981217 Al\n0.812254 0.812254 0.471413 Al\n0.188855 0.188855 0.018783 Al\n0.687563 0.687563 0.276804 Al\n0.187746 0.187746 0.528587 Al\n0.065494 0.065494 0.821463 Al\n0.565497 0.565497 0.079258 Al\n0.560465 0.560465 0.584398 Al\n0.926756 0.926756 0.679479 Mo\n0.304862 0.304862 0.229050 Mo\n0.695138 0.695138 0.770950 Mo\n0.073244 0.073244 0.320521 Mo\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Al",
"Mo"
],
"chemical_system": "Al-Mo",
"density": 4.822353877488574,
"density_atomic": 0.06567194941959198,
"volume": 243.63522236522348,
"volume_molar": 9.170035019857975,
"formula_full": "Al12 Mo4",
"formula_reduced": "Al3Mo",
"formula_anonymous": "AB3",
"energy": -93.47173268,
"energy_per_atom": -5.8419832925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -93.47173268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.142000Z",
"spacegroup": 12
},
{
"id": "mp-30180",
"created_at": "2022-09-04T14:46:25.502945Z",
"structure_string": "Al12 Mo3\n1.0\n8.920842 2.638388 0.000000\n-8.920842 2.638388 0.000000\n0.000000 0.907562 5.159095\nAl Mo\n12 3\ndirect\n0.837607 0.837607 0.520090 Al\n0.482540 0.482540 0.158848 Al\n0.245201 0.398990 0.696182 Al\n0.398990 0.245201 0.696182 Al\n0.048247 0.283791 0.225772 Al\n0.283791 0.048247 0.225772 Al\n0.675497 0.921303 0.821955 Al\n0.921303 0.675497 0.821955 Al\n0.059714 0.530046 0.594788 Al\n0.530046 0.059714 0.594788 Al\n0.208616 0.708198 0.085291 Al\n0.708198 0.208616 0.085291 Al\n0.993513 0.993513 0.002504 Mo\n0.513849 0.788687 0.343592 Mo\n0.788687 0.513849 0.343592 Mo\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Al",
"Mo"
],
"chemical_system": "Al-Mo",
"density": 4.181840377895131,
"density_atomic": 0.06176511121808604,
"volume": 242.85554909852902,
"volume_molar": 9.750068673456218,
"formula_full": "Al12 Mo3",
"formula_reduced": "Al4Mo",
"formula_anonymous": "AB4",
"energy": -81.2580733,
"energy_per_atom": -5.417204886666667,
"energy_above_hull": null,
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"energy_uncorrected": -81.2580733,
"band_gap": 0.0,
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"total_magnetization": 0.0143551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.051000Z",
"spacegroup": 8
},
{
"id": "mp-550",
"created_at": "2022-09-04T14:42:23.462877Z",
"structure_string": "Al12 Mo1\n1.0\n-3.791944 3.791944 3.791944\n3.791944 -3.791944 3.791944\n3.791944 3.791944 -3.791944\nAl Mo\n12 1\ndirect\n0.691657 0.877826 0.186168 Al\n0.813832 0.308343 0.122174 Al\n0.505489 0.813832 0.691657 Al\n0.813832 0.691657 0.505489 Al\n0.494511 0.186168 0.308343 Al\n0.186168 0.691657 0.877826 Al\n0.877826 0.186168 0.691657 Al\n0.122174 0.813832 0.308343 Al\n0.186168 0.308343 0.494511 Al\n0.691657 0.505489 0.813832 Al\n0.308343 0.494511 0.186168 Al\n0.308343 0.122174 0.813832 Al\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"Mo"
],
"chemical_system": "Al-Mo",
"density": 3.195666391078404,
"density_atomic": 0.059607048247773416,
"volume": 218.09501362929186,
"volume_molar": 10.10306823945934,
"formula_full": "Al12 Mo1",
"formula_reduced": "Al12Mo",
"formula_anonymous": "AB12",
"energy": -57.34492456,
"energy_per_atom": -4.411148043076923,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.417000Z",
"spacegroup": 204
},
{
"id": "mp-1202937",
"created_at": "2022-09-04T14:43:56.045396Z",
"structure_string": "Al12 H96 C24 N12\n1.0\n9.152542 0.000000 0.000000\n0.000000 6.955792 0.000000\n0.000000 1.395327 26.729208\nAl H C N\n12 96 24 12\ndirect\n0.582326 0.626754 0.078008 Al\n0.082326 0.373246 0.421992 Al\n0.417674 0.373246 0.921992 Al\n0.917674 0.626754 0.578008 Al\n0.927610 0.732611 0.099543 Al\n0.427610 0.267389 0.400457 Al\n0.072390 0.267389 0.900457 Al\n0.572390 0.732611 0.599543 Al\n0.690018 0.697123 0.193046 Al\n0.190018 0.302877 0.306954 Al\n0.309982 0.302877 0.806954 Al\n0.809982 0.697123 0.693046 Al\n0.616093 0.401944 0.088107 H\n0.116093 0.598056 0.411893 H\n0.383907 0.598056 0.911893 H\n0.883907 0.401944 0.588107 H\n0.451656 0.693655 0.041286 H\n0.951656 0.306345 0.458714 H\n0.548344 0.306345 0.958714 H\n0.048344 0.693655 0.541286 H\n0.966663 0.508361 0.106222 H\n0.466663 0.491639 0.393778 H\n0.033337 0.491639 0.893778 H\n0.533337 0.508361 0.606222 H\n0.051132 0.882448 0.080124 H\n0.551132 0.117552 0.419876 H\n0.948868 0.117552 0.919876 H\n0.448868 0.882448 0.580124 H\n0.640336 0.817667 0.239702 H\n0.140336 0.182333 0.260298 H\n0.359664 0.182333 0.760298 H\n0.859664 0.817667 0.739702 H\n0.724976 0.472036 0.201241 H\n0.224976 0.527964 0.298759 H\n0.275024 0.527964 0.798759 H\n0.775024 0.472036 0.701241 H\n0.369170 0.919877 0.115116 H\n0.869170 0.080123 0.384884 H\n0.630830 0.080123 0.884884 H\n0.130830 0.919877 0.615116 H\n0.541939 0.026820 0.126816 H\n0.041939 0.973180 0.373184 H\n0.458061 0.973180 0.873184 H\n0.958061 0.026820 0.626816 H\n0.426102 0.956534 0.177866 H\n0.926102 0.043466 0.322134 H\n0.573898 0.043466 0.822134 H\n0.073898 0.956534 0.677866 H\n0.321242 0.587861 0.137077 H\n0.821242 0.412139 0.362923 H\n0.678758 0.412139 0.862923 H\n0.178758 0.587861 0.637077 H\n0.373990 0.630223 0.199723 H\n0.873990 0.369777 0.300277 H\n0.626010 0.369777 0.800277 H\n0.126010 0.630223 0.699723 H\n0.456803 0.439040 0.167764 H\n0.956803 0.560960 0.332236 H\n0.543197 0.560960 0.832236 H\n0.043197 0.439040 0.667764 H\n0.901947 0.714350 0.990473 H\n0.401947 0.285650 0.509527 H\n0.098053 0.285650 0.009527 H\n0.598053 0.714350 0.490473 H\n0.715915 0.652316 0.980592 H\n0.215915 0.347684 0.519408 H\n0.284085 0.347684 0.019408 H\n0.784085 0.652316 0.480592 H\n0.828726 0.496378 0.019032 H\n0.328726 0.503622 0.480968 H\n0.171274 0.503622 0.980968 H\n0.671274 0.496378 0.519032 H\n0.835536 0.020147 0.017010 H\n0.335536 0.979853 0.482990 H\n0.164464 0.979853 0.982990 H\n0.664464 0.020147 0.517010 H\n0.702442 0.049508 0.064552 H\n0.202442 0.950492 0.435448 H\n0.297558 0.950492 0.935448 H\n0.797558 0.049508 0.564552 H\n0.648895 0.964524 0.005665 H\n0.148895 0.035476 0.494335 H\n0.351105 0.035476 0.994335 H\n0.851105 0.964524 0.505665 H\n0.838934 0.078917 0.204264 H\n0.338934 0.921083 0.295736 H\n0.161066 0.921083 0.795736 H\n0.661066 0.078917 0.704264 H\n0.778314 0.095845 0.140978 H\n0.278314 0.904155 0.359022 H\n0.221686 0.904155 0.859022 H\n0.721686 0.095845 0.640978 H\n0.968609 0.097518 0.154436 H\n0.468609 0.902482 0.345564 H\n0.031391 0.902482 0.845564 H\n0.531391 0.097518 0.654436 H\n0.962401 0.798314 0.238388 H\n0.462401 0.201686 0.261612 H\n0.037599 0.201686 0.761612 H\n0.537599 0.798314 0.738388 H\n0.090376 0.822472 0.188663 H\n0.590376 0.177528 0.311337 H\n0.909624 0.177528 0.811337 H\n0.409624 0.822472 0.688663 H\n0.998393 0.597370 0.201037 H\n0.498393 0.402630 0.298963 H\n0.001607 0.402630 0.798963 H\n0.501607 0.597370 0.701037 H\n0.463766 0.917071 0.140669 C\n0.963766 0.082929 0.359331 C\n0.536234 0.082929 0.859331 C\n0.036234 0.917071 0.640669 C\n0.414536 0.586528 0.163195 C\n0.914536 0.413472 0.336805 C\n0.585464 0.413472 0.836805 C\n0.085464 0.586528 0.663195 C\n0.804601 0.647714 0.008427 C\n0.304601 0.352286 0.491573 C\n0.195399 0.352286 0.991573 C\n0.695399 0.647714 0.508427 C\n0.735426 0.958499 0.034222 C\n0.235426 0.041501 0.465778 C\n0.264574 0.041501 0.965778 C\n0.764574 0.958499 0.534222 C\n0.862579 0.034829 0.166218 C\n0.362579 0.965171 0.333782 C\n0.137421 0.965171 0.833782 C\n0.637421 0.034829 0.666218 C\n0.985985 0.754629 0.200251 C\n0.485985 0.245371 0.299749 C\n0.014015 0.245371 0.799749 C\n0.514015 0.754629 0.700251 C\n0.530768 0.721681 0.143900 N\n0.030768 0.278319 0.356100 N\n0.469232 0.278319 0.856100 N\n0.969232 0.721681 0.643900 N\n0.761494 0.755651 0.052997 N\n0.261494 0.244349 0.447003 N\n0.238506 0.244349 0.947003 N\n0.738506 0.755651 0.552997 N\n0.867189 0.820586 0.165197 N\n0.367189 0.179414 0.334803 N\n0.132811 0.179414 0.834803 N\n0.632811 0.820586 0.665197 N\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Al",
"H",
"C",
"N"
],
"chemical_system": "Al-C-H-N",
"density": 0.8556847969379904,
"density_atomic": 0.08462293505073773,
"volume": 1701.6663380165355,
"volume_molar": 7.1164404264509145,
"formula_full": "Al12 H96 C24 N12",
"formula_reduced": "AlH8C2N",
"formula_anonymous": "ABC2D8",
"energy": -719.51165479,
"energy_per_atom": -4.996608713819445,
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"band_gap": 5.175000000000001,
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"updated_at": "2021-11-28T01:36:18.876000Z",
"spacegroup": 14
},
{
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"formula_reduced": "Al12Fe7",
"formula_anonymous": "A7B12",
"energy": -110.19005176,
"energy_per_atom": -5.799476408421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.19005176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.037719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.251000Z",
"spacegroup": 2
}
]
}