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{
"id": "mp-1195265",
"created_at": "2022-09-04T14:47:39.613329Z",
"structure_string": "Si96 O192\n1.0\n20.372038 -0.000024 0.006904\n-0.002005 19.994545 0.000409\n0.000101 0.000002 13.541040\nSi O\n96 192\ndirect\n0.428162 0.081586 0.658578 Si\n0.078646 0.581523 0.158358 Si\n0.428022 0.464370 0.657696 Si\n0.078493 0.963989 0.159251 Si\n0.577596 0.964127 0.316959 Si\n0.927116 0.464225 0.817257 Si\n0.577760 0.581364 0.317828 Si\n0.927225 0.081735 0.816278 Si\n0.315336 0.052898 0.806521 Si\n0.190876 0.553282 0.306319 Si\n0.315042 0.492814 0.805553 Si\n0.190590 0.992541 0.307286 Si\n0.690392 0.992850 0.168996 Si\n0.814881 0.492474 0.669264 Si\n0.690695 0.552944 0.169957 Si\n0.815155 0.053187 0.668213 Si\n0.281621 0.078923 0.025858 Si\n0.223786 0.578626 0.526479 Si\n0.281641 0.466531 0.024978 Si\n0.223765 0.967425 0.527355 Si\n0.724103 0.966826 0.949662 Si\n0.781953 0.467076 0.449159 Si\n0.724083 0.579195 0.950504 Si\n0.781976 0.078320 0.448163 Si\n0.125566 0.087110 0.020375 Si\n0.380140 0.586948 0.519550 Si\n0.125493 0.458206 0.019746 Si\n0.380041 0.959153 0.520222 Si\n0.880153 0.958615 0.955167 Si\n0.625615 0.458764 0.456034 Si\n0.880249 0.587522 0.955856 Si\n0.625697 0.086568 0.455342 Si\n0.075316 0.055152 0.807808 Si\n0.429938 0.554722 0.306510 Si\n0.075074 0.490725 0.807335 Si\n0.429678 0.990858 0.307002 Si\n0.930406 0.990566 0.167746 Si\n0.575791 0.490995 0.669079 Si\n0.930665 0.555009 0.168267 Si\n0.576065 0.054872 0.668575 Si\n0.194174 0.089902 0.676693 Si\n0.311303 0.589091 0.174960 Si\n0.193725 0.456243 0.675751 Si\n0.310836 0.956275 0.175880 Si\n0.811527 0.955826 0.298828 Si\n0.694451 0.456613 0.800568 Si\n0.811980 0.589463 0.299824 Si\n0.694923 0.089481 0.799631 Si\n0.426684 0.851269 0.669791 Si\n0.078835 0.350983 0.170221 Si\n0.426543 0.694783 0.669285 Si\n0.078710 0.194411 0.170716 Si\n0.579033 0.194465 0.305761 Si\n0.926909 0.694744 0.805345 Si\n0.579177 0.350946 0.306291 Si\n0.927031 0.851311 0.804837 Si\n0.311662 0.893704 0.806081 Si\n0.194362 0.393971 0.305480 Si\n0.311417 0.652059 0.805468 Si\n0.194152 0.151804 0.306121 Si\n0.694062 0.152036 0.169468 Si\n0.811367 0.651786 0.670078 Si\n0.694300 0.393698 0.170109 Si\n0.811592 0.893926 0.669421 Si\n0.272180 0.853064 0.019520 Si\n0.233578 0.353224 0.519364 Si\n0.272287 0.692561 0.019204 Si\n0.233659 0.192657 0.519744 Si\n0.733579 0.192665 0.956045 Si\n0.772146 0.692504 0.456188 Si\n0.733471 0.353166 0.956397 Si\n0.772060 0.853066 0.455811 Si\n0.118782 0.850326 0.015778 Si\n0.386827 0.350331 0.515574 Si\n0.118904 0.695312 0.015046 Si\n0.386921 0.195479 0.516241 Si\n0.886967 0.195382 0.959759 Si\n0.618897 0.695371 0.460001 Si\n0.886850 0.350412 0.960504 Si\n0.618801 0.850245 0.459306 Si\n0.072797 0.896493 0.803315 Si\n0.433172 0.395941 0.303240 Si\n0.072693 0.649411 0.802649 Si\n0.433024 0.149629 0.303791 Si\n0.932955 0.149231 0.172235 Si\n0.572548 0.649780 0.672372 Si\n0.933067 0.396316 0.172873 Si\n0.572688 0.896102 0.671759 Si\n0.190689 0.849904 0.671525 Si\n0.315596 0.350077 0.170620 Si\n0.190463 0.695787 0.670836 Si\n0.315333 0.195750 0.171260 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O\n0.377192 0.857515 0.763849 O\n0.129054 0.357379 0.263305 O\n0.376667 0.688563 0.762873 O\n0.128553 0.188031 0.264276 O\n0.628524 0.188207 0.211690 O\n0.876679 0.688350 0.712269 O\n0.629052 0.357199 0.212705 O\n0.877188 0.857700 0.711275 O\n0.437641 0.773056 0.640900 O\n0.067414 0.272662 0.142517 O\n0.568090 0.272668 0.334652 O\n0.938328 0.773063 0.833046 O\n0.311610 0.881732 0.924319 O\n0.194670 0.381549 0.423567 O\n0.311529 0.664158 0.923668 O\n0.194562 0.164073 0.424262 O\n0.694118 0.163994 0.051214 O\n0.811078 0.664206 0.551979 O\n0.694214 0.381552 0.051920 O\n0.811178 0.881633 0.551279 O\n0.245102 0.862062 0.758436 O\n0.261120 0.363232 0.257184 O\n0.244544 0.683195 0.758115 O\n0.260602 0.183101 0.257610 O\n0.760615 0.183699 0.217105 O\n0.744602 0.682541 0.718330 O\n0.761168 0.362602 0.217531 O\n0.745137 0.862650 0.717946 O\n0.281016 0.772811 0.027611 O\n0.225071 0.272942 0.527596 O\n0.724753 0.272916 0.947965 O\n0.780649 0.772781 0.447908 O\n0.195132 0.875190 0.009123 O\n0.310598 0.375680 0.510045 O\n0.195241 0.670342 0.009224 O\n0.310672 0.170241 0.510080 O\n0.810620 0.170525 0.966485 O\n0.695128 0.670049 0.465559 O\n0.810518 0.375383 0.966411 O\n0.695049 0.875468 0.465551 O\n0.114095 0.772736 0.050407 O\n0.391288 0.272976 0.551413 O\n0.891636 0.272980 0.925143 O\n0.614423 0.772731 0.424209 O\n0.085039 0.858155 0.907679 O\n0.419736 0.356848 0.406670 O\n0.085794 0.688259 0.906378 O\n0.420336 0.188276 0.407786 O\n0.920751 0.187537 0.067830 O\n0.585947 0.688795 0.568866 O\n0.920000 0.357460 0.069142 O\n0.585314 0.857515 0.567699 O\n0.117938 0.864827 0.716156 O\n0.388407 0.365073 0.215038 O\n0.117545 0.680491 0.714659 O\n0.388013 0.180998 0.216294 O\n0.887791 0.180940 0.259330 O\n0.617312 0.680739 0.760496 O\n0.888189 0.365233 0.260829 O\n0.617714 0.864662 0.759176 O\n0.194377 0.772916 0.634769 O\n0.311363 0.272850 0.134943 O\n0.811357 0.272828 0.340767 O\n0.694398 0.772900 0.840632 O\n",
"nsites": 288,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7365340894809285,
"density_atomic": 0.05221490168816077,
"volume": 5515.666805618083,
"volume_molar": 11.533375655795712,
"formula_full": "Si96 O192",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2408.33074462,
"energy_per_atom": -8.362259529930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2276.42674462,
"band_gap": 5.7794,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.041000Z",
"spacegroup": 62
},
{
"id": "mp-35751",
"created_at": "2022-09-04T14:45:00.702053Z",
"structure_string": "Zn2 C4 N4\n1.0\n5.957244 0.000000 0.000000\n0.000000 5.957244 0.000000\n0.000000 0.000000 5.951306\nZn C N\n2 4 4\ndirect\n0.000000 0.000000 0.258142 Zn\n0.500000 0.500000 0.758142 Zn\n0.198926 0.801074 0.441496 C\n0.801074 0.198926 0.441496 C\n0.698926 0.698926 0.941496 C\n0.301074 0.301074 0.941496 C\n0.811995 0.811995 0.054434 N\n0.188005 0.188005 0.054434 N\n0.688005 0.311995 0.554434 N\n0.311995 0.688005 0.554434 N\n",
"nsites": 10,
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"elements": [
"Zn",
"C",
"N"
],
"chemical_system": "C-N-Zn",
"density": 1.8467415893226105,
"density_atomic": 0.04734748791375181,
"volume": 211.20444696487385,
"volume_molar": 12.719029087604252,
"formula_full": "Zn2 C4 N4",
"formula_reduced": "Zn(CN)2",
"formula_anonymous": "AB2C2",
"energy": -72.24813364,
"energy_per_atom": -7.224813364000001,
"energy_above_hull": null,
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"energy_uncorrected": -70.80413364,
"band_gap": 5.7795,
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"total_magnetization": 0.0009262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.587000Z",
"spacegroup": 102
},
{
"id": "mp-555586",
"created_at": "2022-09-04T14:41:25.380426Z",
"structure_string": "Lu2 P2 O8\n1.0\n-2.389742 2.389742 5.524050\n2.389742 -2.389742 5.524050\n2.389742 2.389742 -5.524050\nLu P O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Lu\n0.500000 0.500000 0.000000 P\n0.250000 0.750000 0.500000 P\n0.568786 0.692363 0.612311 O\n0.669948 0.293525 0.112311 O\n0.080052 0.956475 0.387689 O\n0.442363 0.330052 0.623577 O\n0.043525 0.431214 0.123577 O\n0.706475 0.818786 0.376423 O\n0.307637 0.919948 0.876423 O\n0.181214 0.557637 0.887689 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"P",
"O"
],
"chemical_system": "Lu-O-P",
"density": 7.104345538412041,
"density_atomic": 0.09509586233937431,
"volume": 126.18845557312346,
"volume_molar": 6.332705347902966,
"formula_full": "Lu2 P2 O8",
"formula_reduced": "LuPO4",
"formula_anonymous": "ABC4",
"energy": -100.49603313,
"energy_per_atom": -8.3746694275,
"energy_above_hull": null,
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"energy_uncorrected": -95.00003313,
"band_gap": 5.7811,
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"is_magnetic": false,
"total_magnetization": 0.0051455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.993000Z",
"spacegroup": 88
},
{
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"id": "mp-1198500",
"created_at": "2022-09-04T14:46:00.629291Z",
"structure_string": "B4 H24 N4\n1.0\n5.190962 0.000000 0.000000\n0.000000 6.888589 0.000000\n0.000000 1.032225 7.021820\nB H N\n4 24 4\ndirect\n0.601537 0.094431 0.763232 B\n0.101537 0.905569 0.236768 B\n0.096900 0.484822 0.780337 B\n0.596900 0.515178 0.219663 B\n0.893491 0.933411 0.611635 H\n0.393491 0.066589 0.388365 H\n0.904738 0.870469 0.844083 H\n0.404738 0.129531 0.155917 H\n0.023219 0.084204 0.747634 H\n0.523219 0.915796 0.252366 H\n0.638181 0.218887 0.865348 H\n0.138181 0.781113 0.134652 H\n0.525192 0.171104 0.606039 H\n0.025192 0.828896 0.393961 H\n0.447616 0.972848 0.838411 H\n0.947616 0.027152 0.161589 H\n0.365556 0.663734 0.587317 H\n0.865556 0.336266 0.412683 H\n0.521279 0.510327 0.746814 H\n0.021279 0.489673 0.253186 H\n0.396006 0.711832 0.808613 H\n0.896006 0.288168 0.191387 H\n0.148659 0.323798 0.868131 H\n0.648659 0.676202 0.131869 H\n0.966718 0.577991 0.879034 H\n0.466718 0.422009 0.120966 H\n0.984313 0.471242 0.631624 H\n0.484313 0.528758 0.368376 H\n0.873078 0.987747 0.738244 N\n0.373078 0.012253 0.261756 N\n0.364217 0.601919 0.727751 N\n0.864217 0.398081 0.272249 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.8164927602112212,
"density_atomic": 0.1274448124196817,
"volume": 251.08907449777172,
"volume_molar": 4.725292968511586,
"formula_full": "B4 H24 N4",
"formula_reduced": "BH6N",
"formula_anonymous": "ABC6",
"energy": -151.15308177,
"energy_per_atom": -4.7235338053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.70908177,
"band_gap": 5.785299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.838000Z",
"spacegroup": 4
}
]
}