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{
"id": "mp-676108",
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{
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},
{
"id": "mp-1245115",
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"structure_string": "Sn40 O40\n1.0\n12.053511 0.184362 -0.457437\n0.182090 12.222763 0.710340\n-0.456717 0.696910 12.186919\nSn O\n40 40\ndirect\n0.834604 0.060665 0.773052 Sn\n0.718022 0.493132 0.145056 Sn\n0.600861 0.554168 0.496407 Sn\n0.696381 0.805287 0.259518 Sn\n0.931614 0.989392 0.474239 Sn\n0.351630 0.236134 0.436451 Sn\n0.884368 0.570781 0.581748 Sn\n0.244220 0.801771 0.149502 Sn\n0.159226 0.898776 0.393948 Sn\n0.673961 0.310262 0.896717 Sn\n0.653943 0.033076 0.993883 Sn\n0.417698 0.816693 0.455918 Sn\n0.910767 0.958581 0.191868 Sn\n0.003711 0.234535 0.670940 Sn\n0.750646 0.204896 0.220844 Sn\n0.399386 0.113544 0.167304 Sn\n0.538813 0.071334 0.688958 Sn\n0.960221 0.225755 0.021628 Sn\n0.354385 0.048829 0.912345 Sn\n0.062922 0.961105 0.936122 Sn\n0.419311 0.431607 0.020294 Sn\n0.047790 0.439366 0.151694 Sn\n0.276481 0.472261 0.317009 Sn\n0.510447 0.679593 0.092253 Sn\n0.515196 0.663132 0.810753 Sn\n0.939029 0.816166 0.679844 Sn\n0.735983 0.345183 0.634388 Sn\n0.409991 0.320107 0.760668 Sn\n0.153063 0.616434 0.588048 Sn\n0.201326 0.585055 0.968438 Sn\n0.546073 0.090821 0.421753 Sn\n0.968364 0.720041 0.064685 Sn\n0.198865 0.378870 0.583305 Sn\n0.880878 0.492497 0.880360 Sn\n0.031171 0.250965 0.391562 Sn\n0.235639 0.054692 0.604061 Sn\n0.211517 0.263245 0.988996 Sn\n0.988957 0.664194 0.334760 Sn\n0.659668 0.817973 0.625251 Sn\n0.261805 0.812451 0.786758 Sn\n0.025293 0.349271 0.527154 O\n0.980271 0.129659 0.535433 O\n0.597483 0.684183 0.956135 O\n0.488170 0.051215 0.039247 O\n0.810173 0.486441 0.716070 O\n0.801585 0.725563 0.584180 O\n0.533351 0.494482 0.125617 O\n0.374358 0.599294 0.975998 O\n0.126638 0.734877 0.451118 O\n0.262524 0.082988 0.049117 O\n0.307688 0.217786 0.865152 O\n0.085738 0.751115 0.199463 O\n0.740468 0.940708 0.136502 O\n0.531781 0.193835 0.791393 O\n0.614781 0.128453 0.276982 O\n0.259253 0.692540 0.682089 O\n0.294116 0.928326 0.505633 O\n0.877090 0.802656 0.282347 O\n0.120103 0.402737 0.314507 O\n0.745654 0.445703 0.976981 O\n0.258164 0.430244 0.932898 O\n0.683638 0.661785 0.175212 O\n0.631071 0.139406 0.557481 O\n0.559678 0.919511 0.466516 O\n0.426886 0.811631 0.800895 O\n0.944729 0.581660 0.169507 O\n0.507440 0.377318 0.903123 O\n0.789692 0.910271 0.685811 O\n0.290727 0.856899 0.300215 O\n0.941802 0.083611 0.933612 O\n0.577059 0.416188 0.596760 O\n0.359575 0.287696 0.098351 O\n0.196047 0.161159 0.450216 O\n0.378902 0.148423 0.603210 O\n0.762725 0.491397 0.493346 O\n0.201085 0.525348 0.139755 O\n0.865588 0.051346 0.319157 O\n0.695013 0.190333 0.044511 O\n0.933212 0.330127 0.878666 O\n0.981795 0.952321 0.781395 O\n",
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},
{
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},
{
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"structure_string": "Zn8 H64 C16 N72 O28\n1.0\n0.000000 0.000000 7.575433\n10.162702 0.000000 0.000000\n0.000000 23.756689 0.000000\nZn H C N O\n8 64 16 72 28\ndirect\n0.016801 0.635820 0.063672 Zn\n0.016801 0.364180 0.936328 Zn\n0.983199 0.864180 0.563672 Zn\n0.983199 0.135820 0.436328 Zn\n0.524528 0.004013 0.164436 Zn\n0.524528 0.995987 0.835564 Zn\n0.475472 0.495987 0.664436 Zn\n0.475472 0.504013 0.335564 Zn\n0.330452 0.069291 0.427040 H\n0.330452 0.930709 0.572960 H\n0.669548 0.430709 0.927040 H\n0.669548 0.569291 0.072960 H\n0.354495 0.675734 0.108939 H\n0.354495 0.324266 0.891061 H\n0.645505 0.824266 0.608939 H\n0.645505 0.175734 0.391061 H\n0.328149 0.151944 0.484133 H\n0.328149 0.848056 0.515867 H\n0.671851 0.348056 0.984133 H\n0.671851 0.651944 0.015867 H\n0.041295 0.405388 0.451035 H\n0.041295 0.594612 0.548965 H\n0.958705 0.094612 0.951035 H\n0.958705 0.905388 0.048965 H\n0.132126 0.509873 0.296343 H\n0.132126 0.490127 0.703657 H\n0.867874 0.990127 0.796343 H\n0.867874 0.009873 0.203657 H\n0.098811 0.890650 0.100149 H\n0.098811 0.109350 0.899851 H\n0.901189 0.609350 0.600149 H\n0.901189 0.390650 0.399851 H\n0.405070 0.319137 0.420910 H\n0.405070 0.680863 0.579090 H\n0.594930 0.180863 0.920910 H\n0.594930 0.819137 0.079090 H\n0.032269 0.316839 0.200311 H\n0.032269 0.683161 0.799689 H\n0.967731 0.183161 0.700311 H\n0.967731 0.816839 0.299689 H\n0.168507 0.002629 0.809113 H\n0.168507 0.997371 0.190887 H\n0.831493 0.497371 0.309113 H\n0.831493 0.502629 0.690887 H\n0.536976 0.431211 0.445388 H\n0.536976 0.568789 0.554612 H\n0.463024 0.068789 0.945388 H\n0.463024 0.931211 0.054612 H\n0.454467 0.447007 0.193645 H\n0.454467 0.552993 0.806355 H\n0.545533 0.052993 0.693645 H\n0.545533 0.947007 0.306355 H\n0.246679 0.073327 0.011274 H\n0.246679 0.926673 0.988726 H\n0.753321 0.426673 0.511274 H\n0.753321 0.573327 0.488726 H\n0.150151 0.380460 0.330827 H\n0.150151 0.619540 0.669173 H\n0.849849 0.119540 0.830827 H\n0.849849 0.880460 0.169173 H\n0.367808 0.544201 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N\n0.476141 0.180689 0.786388 N\n0.476141 0.819311 0.213612 N\n0.557887 0.182172 0.117743 N\n0.557887 0.817828 0.882257 N\n0.442113 0.317828 0.617743 N\n0.442113 0.682172 0.382257 N\n0.060081 0.338902 0.025071 N\n0.060081 0.661098 0.974929 N\n0.939919 0.161098 0.525071 N\n0.939919 0.838902 0.474929 N\n0.606827 0.190257 0.063157 N\n0.606827 0.809743 0.936843 N\n0.393173 0.309743 0.563157 N\n0.393173 0.690257 0.436843 N\n0.539535 0.390600 0.089661 N\n0.539535 0.609400 0.910339 N\n0.460465 0.109400 0.589661 N\n0.460465 0.890600 0.410339 N\n0.032385 0.049778 0.259396 N\n0.032385 0.950222 0.740604 N\n0.967615 0.450222 0.759396 N\n0.967615 0.549778 0.240604 N\n0.013749 0.387261 0.169271 N\n0.013749 0.612739 0.830729 N\n0.986251 0.112739 0.669271 N\n0.986251 0.887261 0.330729 N\n0.528391 0.139421 0.233504 N\n0.528391 0.860579 0.766496 N\n0.471609 0.360579 0.733504 N\n0.471609 0.639421 0.266496 N\n0.558069 0.213080 0.318727 N\n0.558069 0.786920 0.681273 N\n0.441931 0.286920 0.818727 N\n0.441931 0.713080 0.181273 N\n0.561794 0.107878 0.287544 N\n0.561794 0.892122 0.712456 N\n0.438206 0.392122 0.787544 N\n0.438206 0.607878 0.212456 N\n0.476031 0.345986 0.186732 N\n0.476031 0.654014 0.813268 N\n0.523969 0.154014 0.686732 N\n0.523969 0.845986 0.313268 N\n0.058715 0.221943 0.313355 N\n0.058715 0.778057 0.686645 N\n0.941285 0.278057 0.813355 N\n0.941285 0.721943 0.186645 N\n0.031858 0.118585 0.348120 N\n0.031858 0.881415 0.651880 N\n0.968142 0.381415 0.848120 N\n0.968142 0.618585 0.151880 N\n0.058707 0.181720 0.261242 N\n0.058707 0.818280 0.738758 N\n0.941293 0.318280 0.761242 N\n0.941293 0.681720 0.238758 N\n0.017335 0.421903 0.067717 N\n0.017335 0.578097 0.932283 N\n0.982665 0.078097 0.567717 N\n0.982665 0.921903 0.432283 N\n0.097982 0.227206 0.101630 N\n0.097982 0.772794 0.898370 N\n0.902018 0.272794 0.601630 N\n0.902018 0.727206 0.398370 N\n0.107958 0.224393 0.045389 N\n0.107958 0.775607 0.954611 N\n0.892042 0.275607 0.545389 N\n0.892042 0.724393 0.454611 N\n0.831088 -0.000000 -0.000000 O\n0.168912 0.500000 0.500000 O\n0.275178 0.146569 0.444675 O\n0.275178 0.853431 0.555325 O\n0.724822 0.353431 0.944675 O\n0.724822 0.646569 0.055325 O\n0.229536 0.006087 0.154299 O\n0.229536 0.993913 0.845701 O\n0.770464 0.493913 0.654299 O\n0.770464 0.506087 0.345701 O\n0.305077 0.628984 0.075659 O\n0.305077 0.371016 0.924341 O\n0.694923 0.871016 0.575659 O\n0.694923 0.128984 0.424341 O\n0.468558 0.400563 0.412181 O\n0.468558 0.599437 0.587819 O\n0.531442 0.099437 0.912181 O\n0.531442 0.900563 0.087819 O\n0.200741 0.470811 0.327530 O\n0.200741 0.529189 0.672470 O\n0.799259 0.029189 0.827530 O\n0.799259 0.970811 0.172470 O\n0.025547 0.842396 0.073037 O\n0.025547 0.157604 0.926963 O\n0.974453 0.657604 0.573037 O\n0.974453 0.342396 0.426963 O\n0.325174 -0.000000 0.000000 O\n0.674826 0.500000 0.500000 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 2.030482775501114,
"density_atomic": 0.10279104576014252,
"volume": 1828.9530825349134,
"volume_molar": 5.858623886415503,
"formula_full": "Zn8 H64 C16 N72 O28",
"formula_reduced": "Zn2H16C4N18O7",
"formula_anonymous": "A2B4C7D16E18",
"energy": -1227.09986008,
"energy_per_atom": -6.527126915319149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1181.87186008,
"band_gap": 3.7746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.363000Z",
"spacegroup": 18
},
{
"id": "mp-755427",
"created_at": "2022-09-04T14:42:49.459840Z",
"structure_string": "Li8 Al4 Ni4 O16\n1.0\n3.731130 3.754026 0.000480\n-3.731164 3.754060 0.000567\n-0.000149 0.001784 12.756304\nLi Al Ni O\n8 4 4 16\ndirect\n0.313584 0.686420 0.250003 Li\n0.313476 0.686514 0.750004 Li\n0.686511 0.313488 0.000041 Li\n0.686516 0.313488 0.499956 Li\n0.182723 0.182670 0.374942 Li\n0.182737 0.182703 0.875022 Li\n0.817323 0.817277 0.125055 Li\n0.817299 0.817263 0.624981 Li\n0.323424 0.676620 0.000016 Al\n0.323380 0.676581 0.499986 Al\n0.676467 0.323544 0.250006 Al\n0.676499 0.323488 0.749993 Al\n0.176434 0.176663 0.624860 Ni\n0.823347 0.823551 0.875140 Ni\n0.176321 0.176532 0.125127 Ni\n0.823455 0.823680 0.374873 Ni\n0.202127 0.823922 0.114416 O\n0.202221 0.823929 0.614214 O\n0.176071 0.797878 0.385578 O\n0.176087 0.797782 0.885789 O\n0.823735 0.202001 0.135719 O\n0.823843 0.202025 0.635659 O\n0.797993 0.176269 0.364269 O\n0.797988 0.176156 0.864355 O\n0.295229 0.340020 0.007254 O\n0.295318 0.340124 0.507052 O\n0.659994 0.704770 0.492744 O\n0.659869 0.704689 0.992947 O\n0.340075 0.295074 0.242930 O\n0.340018 0.294979 0.742880 O\n0.704920 0.659912 0.257056 O\n0.705019 0.659988 0.757133 O\n",
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 3.0400115857118855,
"density_atomic": 0.08954751286866175,
"volume": 357.352191868623,
"volume_molar": 6.725078751023047,
"formula_full": "Li8 Al4 Ni4 O16",
"formula_reduced": "Li2AlNiO4",
"formula_anonymous": "ABC2D4",
"energy": -203.10554027,
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"band_gap": 1.5322,
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"is_magnetic": true,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:55.131000Z",
"spacegroup": 20
}
]
}