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"results": [
{
"id": "mp-25469",
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"structure_string": "Al2 Cl6\n1.0\n5.216302 3.013440 0.000000\n-5.216302 3.013440 0.000000\n0.000000 1.957904 6.358629\nAl Cl\n2 6\ndirect\n0.833383 0.166617 0.000000 Al\n0.166617 0.833383 0.000000 Al\n0.204527 0.204527 0.788733 Cl\n0.795473 0.795473 0.211267 Cl\n0.068497 0.431680 0.210368 Cl\n0.568320 0.931503 0.789632 Cl\n0.931503 0.568320 0.789632 Cl\n0.431680 0.068497 0.210368 Cl\n",
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"elements": [
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{
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"structure_string": "Al1 Cd3\n1.0\n-2.193786 2.193786 4.465218\n2.193786 -2.193786 4.465218\n2.193786 2.193786 -4.465218\nAl Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n",
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"spacegroup": 139
},
{
"id": "mp-1183140",
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"structure_string": "Al3 Cd1\n1.0\n4.201756 0.000000 0.000000\n0.000000 4.201756 0.000000\n0.000000 0.000000 4.201756\nAl Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cd\n",
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"density": 4.328260596477741,
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"updated_at": "2021-11-28T01:35:00.534000Z",
"spacegroup": 221
},
{
"id": "mp-632442",
"created_at": "2022-09-04T14:40:41.693788Z",
"structure_string": "Al4 C3\n1.0\n-3.192403 0.000000 0.000000\n1.169933 4.919186 0.000000\n-0.327215 -2.274162 -5.076284\nAl C\n4 3\ndirect\n0.040254 0.174355 0.759888 Al\n0.634794 0.205396 0.207611 Al\n0.258290 0.661041 0.685017 Al\n0.946555 0.748126 0.226721 Al\n0.076519 0.981998 0.002583 C\n0.618102 0.343807 0.615125 C\n0.497067 0.953213 0.482261 C\n",
"nsites": 7,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-C",
"density": 2.998670890049211,
"density_atomic": 0.08780943331111972,
"volume": 79.71808649758769,
"volume_molar": 6.858193400090407,
"formula_full": "Al4 C3",
"formula_reduced": "Al4C3",
"formula_anonymous": "A3B4",
"energy": -40.45820019,
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"updated_at": "2021-11-28T01:35:03.483000Z",
"spacegroup": 1
},
{
"id": "mp-1120783",
"created_at": "2022-09-04T14:48:10.419551Z",
"structure_string": "Al30 C30\n1.0\n29.969771 0.000000 0.000000\n0.000000 8.066430 0.000000\n0.000000 0.051464 8.106499\nAl C\n30 30\ndirect\n0.302548 0.500000 0.500000 Al\n0.304088 0.169093 0.497385 Al\n0.304088 0.830907 0.502615 Al\n0.303036 0.500000 0.000000 Al\n0.303513 0.165823 0.997764 Al\n0.303513 0.834177 0.002236 Al\n0.346916 0.332716 0.745538 Al\n0.347577 0.999555 0.748311 Al\n0.351251 0.663315 0.748001 Al\n0.351251 0.336685 0.251999 Al\n0.347577 0.000445 0.251689 Al\n0.346916 0.667284 0.254462 Al\n0.399172 0.500000 0.500000 Al\n0.400662 0.169240 0.498506 Al\n0.400662 0.830760 0.501494 Al\n0.396921 0.500000 0.000000 Al\n0.394648 0.168143 0.000432 Al\n0.394648 0.831857 0.999568 Al\n0.441647 0.342544 0.765488 Al\n0.441759 0.997204 0.758636 Al\n0.458563 0.673759 0.736174 Al\n0.458563 0.326241 0.263826 Al\n0.441759 0.002796 0.241364 Al\n0.441647 0.657456 0.234512 Al\n0.499622 0.500000 0.500000 Al\n0.500037 0.175771 0.575350 Al\n0.500037 0.824229 0.424650 Al\n0.507623 0.500000 0.000000 Al\n0.491758 0.167353 0.000967 Al\n0.491758 0.832647 0.999033 Al\n0.556024 0.031145 0.588346 C\n0.556930 0.431477 0.799965 C\n0.560648 0.828524 0.987022 C\n0.560404 0.227582 0.181926 C\n0.554565 0.627082 0.379498 C\n0.554565 0.372918 0.620502 C\n0.560404 0.772418 0.818074 C\n0.560648 0.171476 0.012978 C\n0.556930 0.568523 0.200035 C\n0.556024 0.968855 0.411654 C\n0.581576 0.500000 0.500000 C\n0.581500 0.900695 0.699923 C\n0.585177 0.300435 0.900554 C\n0.585177 0.699565 0.099446 C\n0.581500 0.099305 0.300077 C\n0.582923 0.201652 0.601823 C\n0.583899 0.600626 0.801282 C\n0.585185 0.000000 0.000000 C\n0.583899 0.399374 0.198718 C\n0.582923 0.798348 0.398177 C\n0.601714 0.620064 0.625950 C\n0.603638 0.021922 0.824497 C\n0.605925 0.420222 0.026941 C\n0.603861 0.818275 0.229320 C\n0.601494 0.220785 0.428540 C\n0.601494 0.779215 0.571460 C\n0.603861 0.181725 0.770680 C\n0.605925 0.579778 0.973059 C\n0.603638 0.978078 0.175503 C\n0.601714 0.379936 0.374050 C\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Al",
"C"
],
"chemical_system": "Al-C",
"density": 0.9911751249278278,
"density_atomic": 0.030616329487626395,
"volume": 1959.7385122292021,
"volume_molar": 19.66970195572873,
"formula_full": "Al30 C30",
"formula_reduced": "AlC",
"formula_anonymous": "AB",
"energy": -356.84960618,
"energy_per_atom": -5.947493436333334,
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"updated_at": "2021-11-28T01:38:32.865000Z",
"spacegroup": 3
},
{
"id": "mp-1065540",
"created_at": "2022-09-04T14:41:07.977753Z",
"structure_string": "Al1 C3\n1.0\n3.207929 0.000000 0.000000\n0.000000 3.207929 0.000000\n0.000000 0.000000 3.207929\nAl C\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 4,
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"elements": [
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"density": 3.1696361574580036,
"density_atomic": 0.12116738870428614,
"volume": 33.012182921282225,
"volume_molar": 4.970100308670739,
"formula_full": "Al1 C3",
"formula_reduced": "AlC3",
"formula_anonymous": "AB3",
"energy": -20.59392042,
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"updated_at": "2021-11-28T01:35:19.250000Z",
"spacegroup": 221
},
{
"id": "mp-743752",
"created_at": "2022-09-04T14:41:47.971498Z",
"structure_string": "Al4 C3\n1.0\n4.489516 0.000000 0.000000\n-2.208615 3.956015 0.000000\n-1.863738 -1.117337 4.535775\nAl C\n4 3\ndirect\n0.071456 0.456979 0.965673 Al\n0.208073 0.035060 0.654481 Al\n0.627765 0.233533 0.287017 Al\n0.523284 0.695376 0.634037 Al\n0.052807 0.917659 0.991263 C\n0.641704 0.708781 0.281195 C\n0.923584 0.002881 0.203220 C\n",
"nsites": 7,
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"elements": [
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],
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"density": 2.967404241171015,
"density_atomic": 0.08689385877153191,
"volume": 80.55805207598092,
"volume_molar": 6.930456127899535,
"formula_full": "Al4 C3",
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"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:35:25.347000Z",
"spacegroup": 1
},
{
"id": "mp-1214819",
"created_at": "2022-09-04T14:45:15.898108Z",
"structure_string": "Al1 C6\n1.0\n5.351627 0.000000 0.000000\n0.000000 5.351627 0.000000\n0.000000 0.000000 5.351627\nAl C\n1 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.380466 0.000000 0.000000 C\n0.619534 0.000000 0.000000 C\n0.000000 0.380466 0.000000 C\n0.000000 0.619534 0.000000 C\n0.000000 0.000000 0.380466 C\n0.000000 0.000000 0.619534 C\n",
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],
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"density": 1.073068345783191,
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"volume": 153.2701239132273,
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"formula_full": "Al1 C6",
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"updated_at": "2021-11-28T01:36:57.154000Z",
"spacegroup": 221
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{
"id": "mp-1591",
"created_at": "2022-09-04T14:47:23.797552Z",
"structure_string": "Al4 C3\n1.0\n8.428017 -1.677003 0.000000\n8.428017 1.677003 0.000000\n8.094328 0.000000 2.885424\nAl C\n4 3\ndirect\n0.870097 0.870097 0.870097 Al\n0.129903 0.129903 0.129903 Al\n0.706511 0.706511 0.706511 Al\n0.293489 0.293489 0.293489 Al\n0.783262 0.783262 0.783262 C\n0.216738 0.216738 0.216738 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"volume": 81.56406797660878,
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"formula_full": "Al4 C3",
"formula_reduced": "Al4C3",
"formula_anonymous": "A3B4",
"energy": -43.30721994,
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"updated_at": "2021-11-28T01:38:10.476000Z",
"spacegroup": 166
},
{
"id": "mp-39008",
"created_at": "2022-09-04T14:48:26.198301Z",
"structure_string": "Al6 Br24\n1.0\n0.000000 9.492098 9.492098\n9.492098 0.000000 9.492098\n9.492098 9.492098 0.000000\nAl Br\n6 24\ndirect\n0.750000 0.250000 0.250000 Al\n0.750000 0.750000 0.250000 Al\n0.250000 0.750000 0.750000 Al\n0.750000 0.250000 0.750000 Al\n0.250000 0.250000 0.750000 Al\n0.250000 0.750000 0.250000 Al\n0.281970 0.919749 0.080251 Br\n0.080251 0.919749 0.718030 Br\n0.718030 0.919749 0.281970 Br\n0.919749 0.080251 0.281970 Br\n0.080251 0.281970 0.919749 Br\n0.718030 0.080251 0.919749 Br\n0.919749 0.281970 0.718030 Br\n0.218030 0.781970 0.419749 Br\n0.919749 0.718030 0.080251 Br\n0.281970 0.718030 0.919749 Br\n0.419749 0.218030 0.781970 Br\n0.781970 0.419749 0.218030 Br\n0.281970 0.080251 0.718030 Br\n0.718030 0.281970 0.080251 Br\n0.580251 0.781970 0.218030 Br\n0.419749 0.781970 0.580251 Br\n0.080251 0.718030 0.281970 Br\n0.781970 0.218030 0.580251 Br\n0.580251 0.419749 0.781970 Br\n0.580251 0.218030 0.419749 Br\n0.218030 0.419749 0.580251 Br\n0.218030 0.580251 0.781970 Br\n0.781970 0.580251 0.419749 Br\n0.419749 0.580251 0.218030 Br\n",
"nsites": 30,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-Br",
"density": 2.018873866090543,
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"volume": 1710.474625184601,
"volume_molar": 34.33572986423303,
"formula_full": "Al6 Br24",
"formula_reduced": "AlBr4",
"formula_anonymous": "AB4",
"energy": -97.14974115,
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"updated_at": "2021-11-28T01:39:38.415000Z",
"spacegroup": 226
},
{
"id": "mp-23288",
"created_at": "2022-09-04T14:44:16.364739Z",
"structure_string": "Al4 Br12\n1.0\n7.582053 0.000000 0.000000\n0.000000 7.907940 0.000000\n0.000000 1.579056 11.145471\nAl Br\n4 12\ndirect\n0.088612 0.191589 0.449235 Al\n0.588612 0.808411 0.050765 Al\n0.911388 0.808411 0.550765 Al\n0.411388 0.191589 0.949235 Al\n0.921063 0.390376 0.337986 Br\n0.421063 0.609624 0.162014 Br\n0.078937 0.609624 0.662014 Br\n0.578937 0.390376 0.837986 Br\n0.373799 0.246027 0.487031 Br\n0.873799 0.753973 0.012969 Br\n0.626201 0.753973 0.512969 Br\n0.126201 0.246027 0.987031 Br\n0.064549 0.922267 0.364968 Br\n0.564549 0.077733 0.135032 Br\n0.935451 0.077733 0.635032 Br\n0.435451 0.922267 0.864968 Br\n",
"nsites": 16,
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"elements": [
"Al",
"Br"
],
"chemical_system": "Al-Br",
"density": 2.650775665089814,
"density_atomic": 0.02394260358562743,
"volume": 668.2648335540536,
"volume_molar": 25.15240557887801,
"formula_full": "Al4 Br12",
"formula_reduced": "AlBr3",
"formula_anonymous": "AB3",
"energy": -58.91446633,
"energy_per_atom": -3.682154145625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:38.402000Z",
"spacegroup": 14
},
{
"id": "mp-1018132",
"created_at": "2022-09-04T14:39:12.430975Z",
"structure_string": "Al1 Bi1\n1.0\n0.000000 3.224508 3.224508\n3.224508 0.000000 3.224508\n3.224508 3.224508 0.000000\nAl Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Bi\n",
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"elements": [
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"density": 5.843468147794531,
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"volume": 67.05333328870022,
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"formula_full": "Al1 Bi1",
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"energy": -7.45372358,
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"updated_at": "2021-11-28T01:34:32.009000Z",
"spacegroup": 216
}
]
}