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{
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"results": [
{
"id": "mp-752623",
"created_at": "2022-09-04T14:48:02.069185Z",
"structure_string": "Li6 Co6 Si6 O24\n1.0\n5.514449 -0.000052 0.003991\n-0.000091 9.544593 -0.000001\n0.008833 0.000000 11.244880\nLi Co Si O\n6 6 6 24\ndirect\n0.999680 0.000344 0.167002 Li\n0.499722 0.500321 0.167008 Li\n0.000000 0.000095 0.500003 Li\n0.500001 0.500029 0.500003 Li\n0.000327 0.000351 0.832996 Li\n0.500273 0.500316 0.832988 Li\n0.249787 0.750291 0.166681 Co\n0.750213 0.750292 0.833320 Co\n0.000001 0.500047 0.500000 Co\n0.749787 0.250296 0.166668 Co\n0.250215 0.250297 0.833334 Co\n0.500000 0.000042 0.499998 Co\n0.750869 0.249399 0.666762 Si\n0.250860 0.749420 0.666708 Si\n0.249135 0.249401 0.333252 Si\n0.749138 0.749419 0.333279 Si\n0.499950 0.000301 0.999998 Si\n0.000047 0.500321 0.000000 Si\n0.809290 0.414476 0.085704 O\n0.309262 0.914480 0.085656 O\n0.784658 0.387714 0.581140 O\n0.284669 0.887759 0.581122 O\n0.026665 0.197301 0.246837 O\n0.526655 0.697297 0.246851 O\n0.973337 0.197302 0.753172 O\n0.473335 0.697300 0.753151 O\n0.215348 0.387711 0.418860 O\n0.715331 0.887756 0.418876 O\n0.190711 0.414475 0.914289 O\n0.690732 0.914487 0.914343 O\n0.282492 0.111973 0.419682 O\n0.782496 0.611951 0.419718 O\n0.310288 0.086032 0.914078 O\n0.810265 0.586014 0.914129 O\n0.473807 0.302267 0.247932 O\n0.973788 0.802242 0.247933 O\n0.526183 0.302266 0.752074 O\n0.026217 0.802243 0.752069 O\n0.689706 0.086034 0.085912 O\n0.189748 0.586019 0.085873 O\n0.717506 0.111972 0.580319 O\n0.217505 0.611948 0.580280 O\n",
"nsites": 42,
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"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.659046419493512,
"density_atomic": 0.07096352391808444,
"volume": 591.8533590367074,
"volume_molar": 8.486248184280642,
"formula_full": "Li6 Co6 Si6 O24",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -302.52071441,
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"energy_above_hull": null,
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"energy_uncorrected": -276.20471441,
"band_gap": 0.8684999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.033000Z",
"spacegroup": 180
},
{
"id": "mp-1211667",
"created_at": "2022-09-04T14:48:02.253229Z",
"structure_string": "La12 Mn18 Al10\n1.0\n8.300435 0.000000 0.000000\n0.000000 8.300435 0.000000\n-4.150218 -4.150218 11.764523\nLa Mn Al\n12 18 10\ndirect\n0.357728 0.857728 0.380934 La\n0.642272 0.142272 0.619066 La\n0.023206 0.523206 0.380934 La\n0.523206 0.357728 0.380934 La\n0.142272 0.976794 0.619066 La\n0.976794 0.476794 0.619066 La\n0.476794 0.642272 0.619066 La\n0.857728 0.023206 0.380934 La\n0.106659 0.106659 0.213318 La\n0.893341 0.893341 0.786682 La\n0.393341 0.393341 0.786682 La\n0.606659 0.606659 0.213318 La\n0.070266 0.210583 0.000000 Mn\n0.929734 0.789417 0.000000 Mn\n0.789417 0.070266 0.000000 Mn\n0.429734 0.710583 0.000000 Mn\n0.210583 0.929734 0.000000 Mn\n0.570266 0.289417 0.000000 Mn\n0.710583 0.570266 0.000000 Mn\n0.289417 0.429734 0.000000 Mn\n0.227995 0.727995 0.107075 Mn\n0.772005 0.272005 0.892925 Mn\n0.879080 0.379080 0.107075 Mn\n0.379080 0.227995 0.107075 Mn\n0.272005 0.120920 0.892925 Mn\n0.120920 0.620920 0.892925 Mn\n0.620920 0.772005 0.892925 Mn\n0.727995 0.879080 0.107075 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.714380 0.214380 0.186535 Al\n0.285620 0.785620 0.813465 Al\n0.472155 0.972155 0.186535 Al\n0.972155 0.714380 0.186535 Al\n0.785620 0.527845 0.813465 Al\n0.527845 0.027845 0.813465 Al\n0.027845 0.285620 0.813465 Al\n0.214380 0.472155 0.186535 Al\n0.250000 0.250000 0.500000 Al\n0.750000 0.750000 0.500000 Al\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Mn",
"Al"
],
"chemical_system": "Al-La-Mn",
"density": 5.993533597010154,
"density_atomic": 0.04934963696842616,
"volume": 810.542943316725,
"volume_molar": 12.203009241695048,
"formula_full": "La12 Mn18 Al10",
"formula_reduced": "La6Mn9Al5",
"formula_anonymous": "A5B6C9",
"energy": -268.03558185,
"energy_per_atom": -6.700889546250001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -268.03558185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.1434308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.719000Z",
"spacegroup": 140
},
{
"id": "mp-1189071",
"created_at": "2022-09-04T14:48:02.428812Z",
"structure_string": "Hg5 N1 Cl11\n1.0\n0.024817 0.000000 -6.584468\n-5.464186 -7.428738 2.885271\n-5.464186 7.428738 2.885271\nHg N Cl\n5 1 11\ndirect\n0.500000 0.000000 0.000000 Hg\n0.812952 0.144776 0.484315 Hg\n0.812952 0.484315 0.144776 Hg\n0.187048 0.855224 0.515685 Hg\n0.187048 0.515685 0.855224 Hg\n0.500000 0.500000 0.500000 N\n0.887209 0.147813 0.147813 Cl\n0.112791 0.852187 0.852187 Cl\n0.430239 0.081501 0.331431 Cl\n0.430239 0.331431 0.081501 Cl\n0.569761 0.918499 0.668569 Cl\n0.569761 0.668569 0.918499 Cl\n0.193984 0.201830 0.639504 Cl\n0.193984 0.639504 0.201830 Cl\n0.806016 0.798170 0.360496 Cl\n0.806016 0.360496 0.798170 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Hg",
"N",
"Cl"
],
"chemical_system": "Cl-Hg-N",
"density": 4.37923810541387,
"density_atomic": 0.031865658572646734,
"volume": 533.4896801597155,
"volume_molar": 18.8985291054658,
"formula_full": "Hg5 N1 Cl11",
"formula_reduced": "Hg5NCl11",
"formula_anonymous": "AB5C11",
"energy": -39.69936628,
"energy_per_atom": -2.33525684,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 1.9931227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.900000Z",
"spacegroup": 12
},
{
"id": "mp-31560",
"created_at": "2022-09-04T14:48:02.036415Z",
"structure_string": "Li4 Co2 P8 O24\n1.0\n9.288737 0.000000 0.000000\n0.000000 7.566138 0.000000\n0.000000 4.702637 7.244272\nLi Co P O\n4 2 8 24\ndirect\n0.339202 0.218530 0.653411 Li\n0.839202 0.781470 0.846589 Li\n0.160798 0.218530 0.153411 Li\n0.660798 0.781470 0.346589 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.091227 0.544341 0.767782 P\n0.286570 0.785739 0.878475 P\n0.408773 0.544341 0.267782 P\n0.591227 0.455659 0.732218 P\n0.713430 0.214261 0.121525 P\n0.213430 0.785739 0.378475 P\n0.908773 0.455659 0.232218 P\n0.786570 0.214261 0.621525 P\n0.955272 0.647936 0.765612 O\n0.044728 0.352064 0.234388 O\n0.173144 0.898693 0.913706 O\n0.396770 0.931244 0.737762 O\n0.771109 0.364001 0.184389 O\n0.131416 0.608097 0.561832 O\n0.631416 0.391903 0.938168 O\n0.603230 0.068756 0.262238 O\n0.393245 0.307785 0.390758 O\n0.868584 0.391903 0.438168 O\n0.228891 0.635999 0.815611 O\n0.106755 0.307785 0.890758 O\n0.893245 0.692215 0.109242 O\n0.103230 0.931244 0.237762 O\n0.896770 0.068756 0.762238 O\n0.326856 0.898693 0.413706 O\n0.455272 0.352064 0.734388 O\n0.544728 0.647936 0.265612 O\n0.673144 0.101307 0.586294 O\n0.826856 0.101307 0.086294 O\n0.606755 0.692215 0.609242 O\n0.368584 0.608097 0.061832 O\n0.728891 0.364001 0.684389 O\n0.271109 0.635999 0.315611 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.5355452216716734,
"density_atomic": 0.0746376442535468,
"volume": 509.1264653384908,
"volume_molar": 8.06850326028856,
"formula_full": "Li4 Co2 P8 O24",
"formula_reduced": "Li2Co(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -279.22665593,
"energy_per_atom": -7.3480698928947366,
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"updated_at": "2021-11-28T01:38:21.481000Z",
"spacegroup": 14
},
{
"id": "mp-600165",
"created_at": "2022-09-04T14:48:02.297012Z",
"structure_string": "Fe4 H96 C32 N8 Cl16\n1.0\n9.165871 0.000000 0.000000\n0.000000 12.543092 0.000000\n0.000000 0.000000 15.637046\nFe H C N Cl\n4 96 32 8 16\ndirect\n0.750000 0.255633 0.093040 Fe\n0.250000 0.244367 0.593040 Fe\n0.250000 0.744367 0.906960 Fe\n0.750000 0.755633 0.406960 Fe\n0.652361 0.604865 0.732219 H\n0.848552 0.859925 0.976294 H\n0.520411 0.857398 0.112548 H\n0.884357 0.977112 0.142892 H\n0.623018 0.361510 0.289327 H\n0.652361 0.104865 0.767781 H\n0.384357 0.022888 0.857108 H\n0.123018 0.138490 0.789327 H\n0.609803 0.880362 0.707746 H\n0.125212 0.593871 0.095083 H\n0.348188 0.795856 0.565578 H\n0.348188 0.295856 0.934422 H\n0.152361 0.895135 0.232219 H\n0.376982 0.638490 0.710673 H\n0.874788 0.906129 0.595083 H\n0.020411 0.642602 0.612548 H\n0.518920 0.493016 0.838361 H\n0.151448 0.140075 0.023706 H\n0.847827 0.148601 0.621167 H\n0.374788 0.093871 0.404917 H\n0.750000 0.203578 0.334460 H\n0.884357 0.477112 0.357108 H\n0.750000 0.066215 0.545005 H\n0.151448 0.640075 0.476294 H\n0.750000 0.991282 0.808994 H\n0.125212 0.093871 0.404917 H\n0.874788 0.406129 0.904917 H\n0.348552 0.640075 0.476294 H\n0.848552 0.359925 0.523706 H\n0.652173 0.148601 0.621167 H\n0.250000 0.796422 0.665540 H\n0.115643 0.522888 0.642892 H\n0.652173 0.648601 0.878833 H\n0.347827 0.351399 0.121167 H\n0.750000 0.703578 0.165540 H\n0.981080 0.993016 0.661639 H\n0.250000 0.433785 0.045005 H\n0.981080 0.493016 0.838361 H\n0.609803 0.380362 0.792254 H\n0.250000 0.296422 0.834460 H\n0.651812 0.704144 0.065578 H\n0.152173 0.351399 0.121167 H\n0.347639 0.395135 0.267781 H\n0.481080 0.006984 0.338361 H\n0.020411 0.142602 0.887452 H\n0.347639 0.895135 0.232219 H\n0.152361 0.395135 0.267781 H\n0.109803 0.619638 0.207746 H\n0.890197 0.880362 0.707746 H\n0.615643 0.977112 0.142892 H\n0.623018 0.861510 0.210673 H\n0.250000 0.522453 0.507662 H\n0.520411 0.357398 0.387452 H\n0.876982 0.861510 0.210673 H\n0.250000 0.933785 0.454995 H\n0.250000 0.008718 0.191006 H\n0.615643 0.477112 0.357108 H\n0.018920 0.506984 0.161639 H\n0.651448 0.859925 0.976294 H\n0.651812 0.204144 0.434422 H\n0.481080 0.506984 0.161639 H\n0.848188 0.204144 0.434422 H\n0.979589 0.357398 0.387452 H\n0.123018 0.638490 0.710673 H\n0.518920 0.993016 0.661639 H\n0.376982 0.138490 0.789327 H\n0.651448 0.359925 0.523706 H\n0.750000 0.566215 0.954995 H\n0.847639 0.104865 0.767781 H\n0.479589 0.142602 0.887452 H\n0.847827 0.648601 0.878833 H\n0.625212 0.406129 0.904917 H\n0.390197 0.119638 0.292254 H\n0.109803 0.119638 0.292254 H\n0.750000 0.491282 0.691006 H\n0.018920 0.006984 0.338361 H\n0.151812 0.795856 0.565578 H\n0.847639 0.604865 0.732219 H\n0.479589 0.642602 0.612548 H\n0.151812 0.295856 0.934422 H\n0.348552 0.140075 0.023706 H\n0.890197 0.380362 0.792254 H\n0.876982 0.361510 0.289327 H\n0.625212 0.906129 0.595083 H\n0.250000 0.508718 0.308994 H\n0.250000 0.022453 0.992338 H\n0.390197 0.619638 0.207746 H\n0.152173 0.851399 0.378833 H\n0.848188 0.704144 0.065578 H\n0.115643 0.022888 0.857108 H\n0.979589 0.857398 0.112548 H\n0.750000 0.477547 0.492338 H\n0.347827 0.851399 0.378833 H\n0.750000 0.977547 0.007662 H\n0.374788 0.593871 0.095083 H\n0.384357 0.522888 0.642892 H\n0.616218 0.442387 0.841550 C\n0.382837 0.610202 0.644504 C\n0.883782 0.942387 0.658450 C\n0.383782 0.557613 0.158450 C\n0.250000 0.444893 0.261313 C\n0.250000 0.109719 0.992021 C\n0.750000 0.555107 0.738687 C\n0.250000 0.268793 0.901125 C\n0.750000 0.055107 0.761313 C\n0.250000 0.899804 0.390229 C\n0.617163 0.889798 0.144504 C\n0.117163 0.610202 0.644504 C\n0.250000 0.609719 0.507979 C\n0.750000 0.100196 0.609771 C\n0.882837 0.389798 0.355496 C\n0.250000 0.768793 0.598875 C\n0.117163 0.110202 0.855496 C\n0.616218 0.942387 0.658450 C\n0.750000 0.890281 0.007979 C\n0.750000 0.600196 0.890229 C\n0.750000 0.731207 0.098875 C\n0.250000 0.399804 0.109771 C\n0.883782 0.442387 0.841550 C\n0.882837 0.889798 0.144504 C\n0.382837 0.110202 0.855496 C\n0.750000 0.231207 0.401125 C\n0.116218 0.057613 0.341550 C\n0.116218 0.557613 0.158450 C\n0.750000 0.390281 0.492021 C\n0.617163 0.389798 0.355496 C\n0.383782 0.057613 0.341550 C\n0.250000 0.944893 0.238687 C\n0.750000 0.850743 0.098662 N\n0.750000 0.509363 0.827467 N\n0.250000 0.149257 0.901338 N\n0.750000 0.009363 0.672533 N\n0.250000 0.990637 0.327467 N\n0.250000 0.649257 0.598662 N\n0.750000 0.350743 0.401338 N\n0.250000 0.490637 0.172533 N\n0.250000 0.314584 0.459894 Cl\n0.456869 0.800236 0.841515 Cl\n0.043131 0.300236 0.658485 Cl\n0.250000 0.564660 0.903025 Cl\n0.956869 0.699764 0.341515 Cl\n0.543131 0.699764 0.341515 Cl\n0.750000 0.685416 0.540106 Cl\n0.456869 0.300236 0.658485 Cl\n0.043131 0.800236 0.841515 Cl\n0.750000 0.935340 0.403025 Cl\n0.750000 0.185416 0.959894 Cl\n0.250000 0.064660 0.596975 Cl\n0.956869 0.199764 0.158485 Cl\n0.543131 0.199764 0.158485 Cl\n0.750000 0.435340 0.096975 Cl\n0.250000 0.814584 0.040106 Cl\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N",
"density": 1.2781594728786971,
"density_atomic": 0.08677438336731953,
"volume": 1797.7655841084527,
"volume_molar": 6.939998333964564,
"formula_full": "Fe4 H96 C32 N8 Cl16",
"formula_reduced": "FeH24C8(NCl2)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -799.87014514,
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"updated_at": "2021-11-28T01:38:22.192000Z",
"spacegroup": 62
},
{
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