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{
"id": "mp-1197634",
"created_at": "2022-09-04T14:45:23.576574Z",
"structure_string": "Al8 P16 H128 C16 N24 O64\n1.0\n8.611108 0.000000 0.000000\n0.000000 16.817645 0.000000\n0.000000 0.000000 17.476026\nAl P H C N O\n8 16 128 16 24 64\ndirect\n0.016010 0.845396 0.236286 Al\n0.483990 0.154604 0.736286 Al\n0.516010 0.654604 0.763714 Al\n0.983990 0.345396 0.263714 Al\n0.003003 0.596402 0.253102 Al\n0.496997 0.403598 0.753102 Al\n0.503003 0.903598 0.746898 Al\n0.996997 0.096402 0.246898 Al\n0.832145 0.713411 0.144921 P\n0.667855 0.286589 0.644921 P\n0.332145 0.786589 0.855079 P\n0.167855 0.213411 0.355079 P\n0.806412 0.963001 0.330074 P\n0.693588 0.036999 0.830074 P\n0.306412 0.536999 0.669926 P\n0.193588 0.463001 0.169926 P\n0.166439 0.974138 0.134363 P\n0.333561 0.025862 0.634363 P\n0.666439 0.525862 0.865637 P\n0.833561 0.474138 0.365637 P\n0.202439 0.724999 0.340756 P\n0.297561 0.275001 0.840756 P\n0.702439 0.775001 0.659244 P\n0.797561 0.224999 0.159244 P\n0.147730 0.600157 0.441703 H\n0.352270 0.399843 0.941703 H\n0.647730 0.899843 0.558297 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H\n0.859447 0.497483 0.571503 H\n0.640553 0.502517 0.071503 H\n0.745379 0.664447 0.421065 H\n0.754621 0.335553 0.921064 H\n0.245379 0.835553 0.578936 H\n0.254621 0.164447 0.078936 H\n0.785959 0.727451 0.341721 H\n0.714041 0.272549 0.841721 H\n0.285959 0.772549 0.658279 H\n0.214041 0.227451 0.158279 H\n0.629368 0.751143 0.404653 H\n0.870632 0.248857 0.904653 H\n0.129368 0.748857 0.595347 H\n0.370632 0.251143 0.095347 H\n0.868951 0.888622 0.913054 H\n0.631049 0.111378 0.413054 H\n0.368951 0.611378 0.086946 H\n0.131049 0.388622 0.586946 H\n0.758369 0.840628 0.986565 H\n0.741631 0.159372 0.486565 H\n0.258369 0.659372 0.013435 H\n0.241631 0.340628 0.513435 H\n0.809943 0.787632 0.902044 H\n0.690057 0.212368 0.402044 H\n0.309943 0.712368 0.097956 H\n0.190057 0.287632 0.597956 H\n0.287534 0.503904 0.409579 C\n0.212466 0.496096 0.909579 C\n0.787534 0.996096 0.590421 C\n0.712466 0.003904 0.090421 C\n0.246134 0.978343 0.412574 C\n0.253866 0.021657 0.912574 C\n0.746134 0.521657 0.587426 C\n0.753866 0.478343 0.087426 C\n0.746790 0.726291 0.401301 C\n0.753210 0.273709 0.901301 C\n0.246790 0.773709 0.598699 C\n0.253210 0.226291 0.098699 C\n0.848984 0.832434 0.943295 C\n0.651016 0.167566 0.443295 C\n0.348984 0.667566 0.056705 C\n0.151016 0.332434 0.556705 C\n0.168172 0.541445 0.458892 N\n0.331828 0.458555 0.958892 N\n0.668172 0.958555 0.541108 N\n0.831828 0.041445 0.041108 N\n0.122483 0.017602 0.458479 N\n0.377517 0.982398 0.958479 N\n0.622483 0.482398 0.541521 N\n0.877517 0.517602 0.041521 N\n0.855173 0.773636 0.449490 N\n0.644827 0.226364 0.949490 N\n0.355173 0.726364 0.550510 N\n0.144827 0.273636 0.050510 N\n0.994358 0.804996 0.980771 N\n0.505642 0.195004 0.480771 N\n0.494358 0.695004 0.019229 N\n0.005642 0.304996 0.519229 N\n0.495725 0.856573 0.233909 N\n0.004275 0.143427 0.733909 N\n0.995725 0.643427 0.766091 N\n0.504275 0.356573 0.266091 N\n0.526815 0.603195 0.266874 N\n0.973185 0.396805 0.766874 N\n0.026815 0.896805 0.733126 N\n0.473185 0.103195 0.233126 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"nsites": 256,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.5699222606788716,
"density_atomic": 0.10115167206589575,
"volume": 2530.8528744164264,
"volume_molar": 5.953575098666533,
"formula_full": "Al8 P16 H128 C16 N24 O64",
"formula_reduced": "AlP2H16C2N3O8",
"formula_anonymous": "AB2C2D3E8F16",
"energy": -1544.32624196,
"energy_per_atom": -6.03252438265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1491.69424196,
"band_gap": 4.8646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.161000Z",
"spacegroup": 19
},
{
"id": "mp-1199718",
"created_at": "2022-09-04T14:46:08.303290Z",
"structure_string": "Mg24 H48 C56 N4 O96\n1.0\n-10.262557 0.000000 -0.000000\n0.000000 0.000000 -18.629888\n0.000000 -18.966953 0.000000\nMg H C N O\n24 48 56 4 96\ndirect\n0.424827 0.441040 0.178306 Mg\n0.075173 0.941040 0.321694 Mg\n0.924827 0.558960 0.321694 Mg\n0.575173 0.058960 0.178306 Mg\n0.575173 0.558960 0.821694 Mg\n0.924827 0.058960 0.678306 Mg\n0.075173 0.441040 0.678306 Mg\n0.424827 0.941040 0.821694 Mg\n0.119276 0.466721 0.218892 Mg\n0.380724 0.966721 0.281108 Mg\n0.619276 0.533279 0.281108 Mg\n0.880724 0.033279 0.218892 Mg\n0.880724 0.533279 0.781108 Mg\n0.619276 0.033279 0.718892 Mg\n0.380724 0.466721 0.718892 Mg\n0.119276 0.966721 0.781108 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 -0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.250000 0.183759 Mg\n0.000000 0.750000 0.316241 Mg\n0.500000 0.750000 0.816241 Mg\n0.000000 0.250000 0.683759 Mg\n0.262585 0.505091 0.364409 H\n0.237415 0.005091 0.135591 H\n0.762585 0.494909 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},
{
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{
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"nsites": 288,
"nelements": 6,
"elements": [
"Li",
"Zn",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si-Zn",
"density": 0.9398518780970717,
"density_atomic": 0.09344452437216075,
"volume": 3082.0425480789513,
"volume_molar": 6.4446159905696225,
"formula_full": "Li4 Zn4 Si8 H188 C68 N16",
"formula_reduced": "LiZnSi2H47C17N4",
"formula_anonymous": "ABC2D4E17F47",
"energy": -1510.98761233,
"energy_per_atom": -5.246484765034722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1505.21161233,
"band_gap": 2.8368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.861000Z",
"spacegroup": 14
},
{
"id": "mp-651750",
"created_at": "2022-09-04T14:40:32.011224Z",
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"density": 3.0886510513382635,
"density_atomic": 0.05268974248133792,
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"volume_molar": 11.429436691843714,
"formula_full": "In8 Re16 C80 Br8 O80",
"formula_reduced": "InRe2C10BrO10",
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"energy": -1564.7735754600003,
"energy_per_atom": -8.149862372187501,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 3.2816,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.121000Z",
"spacegroup": 14
},
{
"id": "mp-1205240",
"created_at": "2022-09-04T14:41:50.028718Z",
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O\n0.845553 0.226567 0.814790 O\n0.273345 0.566806 0.899928 O\n0.426778 0.731031 0.408353 O\n0.150978 0.432902 0.976834 O\n0.741381 0.758526 0.010181 O\n0.932902 0.650978 0.476834 O\n0.269621 0.345443 0.179820 O\n0.431016 0.343187 0.521732 O\n0.731031 0.573222 0.591647 O\n0.758619 0.258526 0.489819 O\n0.732007 0.929650 0.409212 O\n0.153050 0.567656 0.523375 O\n0.345553 0.273433 0.685210 O\n0.845443 0.769621 0.679820 O\n0.073660 0.155789 0.517875 O\n0.230379 0.845443 0.320180 O\n0.660160 0.766679 0.325285 O\n0.839840 0.266679 0.174715 O\n0.267993 0.070350 0.409212 O\n0.654447 0.726567 0.685210 O\n0.741474 0.758619 0.510181 O\n0.843187 0.931016 0.021732 O\n0.773433 0.845553 0.185210 O\n0.767993 0.429650 0.090788 O\n0.647501 0.224798 0.183564 O\n0.345443 0.730379 0.820180 O\n0.655789 0.573660 0.017875 O\n0.656813 0.431016 0.478268 O\n0.231031 0.926778 0.908353 O\n0.432344 0.153050 0.476625 O\n0.241474 0.741381 0.989819 O\n0.224798 0.352499 0.816436 O\n0.758526 0.258619 0.989819 O\n0.654557 0.269621 0.820180 O\n0.566328 0.225146 0.600961 O\n0.155789 0.926340 0.482125 O\n0.768969 0.073222 0.908353 O\n0.346950 0.067656 0.976625 O\n0.258619 0.241474 0.010181 O\n0.926340 0.844211 0.517875 O\n0.849022 0.567098 0.976834 O\n0.933194 0.226655 0.399928 O\n0.160160 0.733321 0.174715 O\n0.067098 0.349022 0.476834 O\n0.433194 0.273345 0.100072 O\n0.343187 0.568984 0.478268 O\n0.233321 0.660160 0.674715 O\n0.932344 0.346950 0.023375 O\n0.733321 0.839840 0.825285 O\n0.573660 0.344211 0.982125 O\n0.568984 0.656813 0.521732 O\n0.067656 0.653050 0.023375 O\n0.352499 0.775202 0.183564 O\n0.725146 0.066328 0.100961 O\n0.147501 0.275202 0.316436 O\n0.766679 0.339840 0.674715 O\n0.730379 0.654557 0.179820 O\n0.274854 0.933672 0.100961 O\n0.929650 0.267993 0.590788 O\n0.241381 0.741474 0.489819 O\n0.154447 0.773433 0.814790 O\n0.566806 0.726655 0.100072 O\n0.226567 0.154447 0.185210 O\n0.344211 0.426340 0.017875 O\n0.852499 0.724798 0.316436 O\n0.273433 0.654447 0.314790 O\n0.653050 0.932344 0.976625 O\n0.232007 0.570350 0.090788 O\n0.275202 0.852499 0.683564 O\n0.724798 0.147501 0.683564 O\n0.070350 0.732007 0.590788 O\n0.573222 0.268969 0.408353 O\n0.433672 0.774854 0.600961 O\n0.156813 0.068984 0.021732 O\n0.266679 0.160160 0.825285 O\n0.933672 0.725146 0.899039 O\n0.432902 0.849022 0.023166 O\n0.339840 0.233321 0.325285 O\n0.154557 0.230379 0.679820 O\n0.567098 0.150978 0.023166 O\n0.066328 0.274854 0.899039 O\n0.775202 0.647501 0.816436 O\n0.066806 0.773345 0.399928 O\n0.570350 0.767993 0.909212 O\n0.225146 0.433672 0.399039 O\n0.567656 0.846950 0.476625 O\n0.258526 0.241381 0.510181 O\n0.726567 0.345553 0.314790 O\n0.931016 0.156813 0.978268 O\n0.426340 0.655789 0.982125 O\n0.268969 0.426778 0.591647 O\n0.726655 0.433194 0.899928 O\n0.349022 0.932902 0.523166 O\n0.769621 0.154557 0.320180 O\n0.844211 0.073660 0.482125 O\n0.774854 0.566328 0.399039 O\n0.068984 0.843187 0.978268 O\n0.073222 0.231031 0.091647 O\n0.429650 0.232007 0.909212 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Cr",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-Cr-O",
"density": 3.3869084311370603,
"density_atomic": 0.10303172497641733,
"volume": 1863.503693099833,
"volume_molar": 5.844938305534914,
"formula_full": "Cr24 B56 Cl8 O104",
"formula_reduced": "Cr3B7ClO13",
"formula_anonymous": "AB3C7D13",
"energy": -1640.53957653,
"energy_per_atom": -8.54447696109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1516.20357653,
"band_gap": 2.7718,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0012391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.653000Z",
"spacegroup": 114
}
]
}