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{
"id": "mp-1216027",
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{
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{
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"created_at": "2022-09-04T14:43:21.850457Z",
"structure_string": "Al4 Co2 N6\n1.0\n5.496062 0.058452 0.000000\n-2.696221 4.671347 0.000000\n0.000000 0.000000 4.940920\nAl Co N\n4 2 6\ndirect\n0.336798 0.333291 0.491075 Al\n0.663202 0.996493 0.491075 Al\n0.663202 0.666709 0.991075 Al\n0.336798 0.003507 0.991075 Al\n0.000000 0.656282 0.490163 Co\n0.000000 0.343718 0.990163 Co\n0.340708 0.337799 0.873521 N\n0.659292 0.997091 0.873521 N\n0.659292 0.662201 0.373521 N\n0.340708 0.002909 0.373521 N\n0.000000 0.676812 0.868645 N\n0.000000 0.323188 0.368645 N\n",
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{
"id": "mp-1185383",
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"structure_string": "Eu5 Nb4 O15\n1.0\n5.729468 -0.000506 0.000935\n-2.864795 4.961460 -0.000131\n0.003558 0.002802 11.583376\nEu Nb O\n5 4 15\ndirect\n0.999613 0.999678 0.999606 Eu\n0.334034 0.667667 0.438358 Eu\n0.666005 0.333503 0.560562 Eu\n0.333529 0.667823 0.770830 Eu\n0.665311 0.332207 0.228445 Eu\n0.333097 0.666234 0.105045 Nb\n0.666846 0.333629 0.895222 Nb\n0.999396 0.999702 0.320778 Nb\n0.000400 0.000545 0.679155 Nb\n0.171614 0.829598 0.604026 O\n0.171946 0.342352 0.603965 O\n0.658336 0.829426 0.604129 O\n0.341598 0.170444 0.395813 O\n0.827720 0.657375 0.395815 O\n0.827612 0.170226 0.395690 O\n0.500281 0.000180 0.000361 O\n0.000031 0.499952 0.000329 O\n0.500274 0.499884 0.000285 O\n0.165350 0.835306 0.198490 O\n0.165422 0.329748 0.198402 O\n0.671122 0.835455 0.197928 O\n0.329100 0.164079 0.802386 O\n0.835581 0.670562 0.802131 O\n0.835501 0.164427 0.802247 O\n",
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{
"id": "mp-974337",
"created_at": "2022-09-04T14:43:21.870253Z",
"structure_string": "Ru1 Pb1 O3\n1.0\n4.000143 0.000000 0.000000\n0.000000 4.000143 0.000000\n0.000000 0.000000 4.000143\nRu Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1213013",
"created_at": "2022-09-04T14:43:21.996447Z",
"structure_string": "K4 H8 I2 O10\n1.0\n5.489784 0.049196 -0.096509\n-2.875517 6.949562 -1.234221\n1.087049 -1.101017 10.205248\nK H I O\n4 8 2 10\ndirect\n0.171444 0.399382 0.635826 K\n0.828556 0.600618 0.364174 K\n0.796552 0.746944 0.937632 K\n0.203448 0.253056 0.062368 K\n0.166056 0.975135 0.432285 H\n0.833944 0.024865 0.567715 H\n0.050133 0.546564 0.022142 H\n0.949867 0.453436 0.977858 H\n0.337096 0.795943 0.988584 H\n0.662904 0.204057 0.011416 H\n0.046262 0.043222 0.251067 H\n0.953738 0.956778 0.748933 H\n0.590947 0.057313 0.316715 I\n0.409053 0.942687 0.683285 I\n0.109450 0.014034 0.809185 O\n0.890550 0.985966 0.190815 O\n0.512800 0.171334 0.199449 O\n0.487200 0.828666 0.800551 O\n0.156682 0.708145 0.574535 O\n0.843318 0.291855 0.425465 O\n0.295648 0.108662 0.453879 O\n0.704352 0.891338 0.546121 O\n0.644626 0.205828 0.751772 O\n0.355374 0.794172 0.248228 O\n",
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{
"id": "mp-1197057",
"created_at": "2022-09-04T14:43:21.603447Z",
"structure_string": "Re6 Cl18 O10\n1.0\n5.009670 -8.796365 0.000000\n5.009670 8.796365 0.000000\n0.000000 0.000000 15.534410\nRe Cl O\n6 18 10\ndirect\n0.391889 0.456895 0.250000 Re\n0.063253 0.602946 0.250000 Re\n0.539618 0.934604 0.250000 Re\n0.456895 0.391889 0.750000 Re\n0.602946 0.063253 0.750000 Re\n0.934604 0.539618 0.750000 Re\n0.502781 0.392215 0.606948 Cl\n0.888585 0.499367 0.605685 Cl\n0.611300 0.112400 0.606861 Cl\n0.502781 0.392215 0.893052 Cl\n0.888585 0.499367 0.894315 Cl\n0.611300 0.112400 0.893139 Cl\n0.392215 0.502781 0.106948 Cl\n0.499367 0.888585 0.105685 Cl\n0.112400 0.611300 0.106861 Cl\n0.392215 0.502781 0.393052 Cl\n0.499367 0.888585 0.394315 Cl\n0.112400 0.611300 0.393139 Cl\n0.737625 0.605313 0.750000 Cl\n0.872869 0.270165 0.750000 Cl\n0.394711 0.127323 0.750000 Cl\n0.605313 0.737625 0.250000 Cl\n0.270165 0.872869 0.250000 Cl\n0.127323 0.394711 0.250000 Cl\n0.307918 0.421974 0.750000 O\n0.117525 0.687416 0.750000 O\n0.564508 0.880335 0.750000 O\n0.421974 0.307918 0.250000 O\n0.687416 0.117525 0.250000 O\n0.880335 0.564508 0.250000 O\n0.334395 0.670615 0.623503 O\n0.334395 0.670615 0.876497 O\n0.670615 0.334395 0.123503 O\n0.670615 0.334395 0.376497 O\n",
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{
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{
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"id": "mp-631525",
"created_at": "2022-09-04T14:43:21.677977Z",
"structure_string": "K1 Hg2 B1\n1.0\n0.000000 3.647893 3.647893\n3.647893 0.000000 3.647893\n3.647893 3.647893 0.000000\nK Hg B\n1 2 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n0.500000 0.500000 0.500000 B\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Hg",
"B"
],
"chemical_system": "B-Hg-K",
"density": 7.715345058044194,
"density_atomic": 0.041200617232613666,
"volume": 97.08592416022525,
"volume_molar": 14.616627527689031,
"formula_full": "K1 Hg2 B1",
"formula_reduced": "KHg2B",
"formula_anonymous": "ABC2",
"energy": -4.80088571,
"energy_per_atom": -1.2002214275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.80088571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.049000Z",
"spacegroup": 216
},
{
"id": "mp-1175840",
"created_at": "2022-09-04T14:43:21.678960Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.975261 0.000000 0.000000\n0.167400 5.944978 0.000000\n0.653774 1.204842 9.609313\nLi Mn Co O\n9 2 5 16\ndirect\n0.617119 0.929853 0.253710 Li\n0.382106 0.562708 0.745530 Li\n0.121485 0.183381 0.253454 Li\n0.118391 0.690016 0.254273 Li\n0.872650 0.316724 0.747618 Li\n0.627182 0.442776 0.254856 Li\n0.378903 0.065670 0.746057 Li\n0.878607 0.805811 0.746264 Li\n0.749572 0.625101 0.499232 Li\n0.999388 0.000662 0.999635 Mn\n0.752298 0.121561 0.501821 Mn\n0.499440 0.252814 0.000284 Co\n0.256572 0.868409 0.498189 Co\n0.000183 0.500255 0.000277 Co\n0.499604 0.747762 0.999878 Co\n0.250354 0.380218 0.499742 Co\n0.800521 0.206415 0.118376 O\n0.551736 0.866183 0.608827 O\n0.300841 0.475586 0.115416 O\n0.305412 0.976613 0.114929 O\n0.099433 0.605544 0.604935 O\n0.802432 0.697048 0.118576 O\n0.560728 0.334384 0.611705 O\n0.051819 0.071703 0.615648 O\n0.419441 0.681825 0.381012 O\n0.196167 0.303624 0.882128 O\n0.944493 0.915579 0.389830 O\n0.940101 0.378949 0.393369 O\n0.693667 0.025317 0.883916 O\n0.430941 0.148887 0.394181 O\n0.197646 0.792786 0.882951 O\n0.700768 0.525837 0.883380 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.224057434597024,
"density_atomic": 0.1125878480293638,
"volume": 284.2225032283604,
"volume_molar": 5.348837255002314,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.72436823,
"energy_per_atom": -6.5226365071875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.20636823,
"band_gap": 0.3567,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.807000Z",
"spacegroup": 1
}
]
}