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{
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{
"id": "mp-1175489",
"created_at": "2022-09-04T14:48:23.485050Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.051490 0.000000 0.000000\n-1.630580 4.830967 0.000000\n-0.336646 -0.305994 11.690769\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.503526 0.497359 0.121992 Li\n0.003953 0.503240 0.247583 Li\n0.498586 0.498851 0.375685 Li\n0.000000 0.500000 0.500000 Li\n0.501414 0.501149 0.624315 Li\n0.996047 0.496760 0.752417 Li\n0.496474 0.502641 0.878008 Li\n0.500000 0.000000 0.000000 Li\n0.997826 0.992846 0.877862 Mn\n0.002174 0.007154 0.122138 Mn\n0.505589 0.008019 0.243862 Co\n0.004616 0.001232 0.375430 Co\n0.500000 0.000000 0.500000 Co\n0.995384 0.998768 0.624570 Co\n0.494411 0.991981 0.756138 Co\n0.228753 0.763367 0.874852 O\n0.781293 0.774176 0.998694 O\n0.254511 0.782517 0.134757 O\n0.765036 0.785214 0.241039 O\n0.253945 0.769660 0.381762 O\n0.759131 0.764797 0.498715 O\n0.258353 0.778234 0.631570 O\n0.749518 0.771001 0.754721 O\n0.771247 0.236633 0.125148 O\n0.250482 0.228999 0.245279 O\n0.741647 0.221766 0.368430 O\n0.240869 0.235203 0.501285 O\n0.746055 0.230340 0.618238 O\n0.234964 0.214786 0.758961 O\n0.745489 0.217483 0.865243 O\n0.218707 0.225824 0.001306 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 2
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{
"id": "mp-6036",
"created_at": "2022-09-04T14:48:23.516652Z",
"structure_string": "Ca1 Cu3 Ru4 O12\n1.0\n-3.749661 3.749661 3.749661\n3.749661 -3.749661 3.749661\n3.749661 3.749661 -3.749661\nCa Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.693630 0.827713 0.521343 O\n0.693630 0.172287 0.865916 O\n0.306370 0.827713 0.134084 O\n0.306370 0.172287 0.478657 O\n0.827713 0.521343 0.693630 O\n0.172287 0.865916 0.693630 O\n0.827713 0.134084 0.306370 O\n0.172287 0.478657 0.306370 O\n0.521343 0.693630 0.827713 O\n0.865916 0.693630 0.172287 O\n0.134084 0.306370 0.827713 O\n0.478657 0.306370 0.172287 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Cu-O-Ru",
"density": 6.511974883690851,
"density_atomic": 0.09484053324234416,
"volume": 210.88029892128918,
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"formula_full": "Ca1 Cu3 Ru4 O12",
"formula_reduced": "CaCu3(RuO3)4",
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"energy": -140.20866171,
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"updated_at": "2021-11-28T01:39:11.382000Z",
"spacegroup": 204
},
{
"id": "mp-705001",
"created_at": "2022-09-04T14:48:23.560225Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.124155 0.000000 0.000000\n0.000000 5.010992 0.000000\n0.000000 4.039138 13.100257\nLi Cr P O\n4 4 8 28\ndirect\n0.204329 0.453992 0.244219 Li\n0.295671 0.453992 0.744219 Li\n0.704329 0.546008 0.255781 Li\n0.795671 0.546008 0.755781 Li\n0.146317 0.858434 0.870303 Cr\n0.646317 0.141566 0.629697 Cr\n0.853683 0.141566 0.129697 Cr\n0.353683 0.858434 0.370303 Cr\n0.204744 0.224016 0.022055 P\n0.958273 0.960197 0.319296 P\n0.795256 0.775984 0.977945 P\n0.704744 0.775984 0.477945 P\n0.041727 0.039803 0.680704 P\n0.458273 0.039803 0.180704 P\n0.541727 0.960197 0.819296 P\n0.295256 0.224016 0.522055 P\n0.590307 0.725797 0.395858 O\n0.647369 0.220131 0.769030 O\n0.169439 0.946931 0.001387 O\n0.366264 0.046268 0.834995 O\n0.409693 0.274203 0.604142 O\n0.442461 0.219262 0.254952 O\n0.852631 0.220131 0.269030 O\n0.830561 0.053069 0.998613 O\n0.722552 0.532196 0.575083 O\n0.147369 0.779869 0.730970 O\n0.222552 0.467804 0.924917 O\n0.109817 0.203626 0.570433 O\n0.133736 0.046268 0.334995 O\n0.090307 0.274203 0.104142 O\n0.942461 0.780738 0.245048 O\n0.057539 0.219262 0.754952 O\n0.557539 0.780738 0.745048 O\n0.866264 0.953732 0.665005 O\n0.609817 0.796374 0.929567 O\n0.669439 0.053069 0.498613 O\n0.777448 0.532196 0.075083 O\n0.909693 0.725797 0.895858 O\n0.330561 0.946931 0.501387 O\n0.633736 0.953732 0.165005 O\n0.277448 0.467804 0.424917 O\n0.890183 0.796374 0.429567 O\n0.390183 0.203626 0.070433 O\n0.352631 0.779869 0.230970 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.900416360207797,
"density_atomic": 0.08250322984982102,
"volume": 533.3124543135139,
"volume_molar": 7.299278793038749,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -343.58816375000004,
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"energy_above_hull": null,
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"band_gap": 2.8744,
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"updated_at": "2021-11-28T01:39:32.341000Z",
"spacegroup": 14
},
{
"id": "mp-1188126",
"created_at": "2022-09-04T14:48:24.494374Z",
"structure_string": "Pr2 Al2 Co15\n1.0\n4.789740 -4.203872 0.000000\n4.789740 4.203872 0.000000\n1.100076 0.000000 6.277259\nPr Al Co\n2 2 15\ndirect\n0.647929 0.647929 0.647929 Pr\n0.352071 0.352071 0.352071 Pr\n0.895141 0.895141 0.895141 Al\n0.104859 0.104859 0.104859 Al\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.716643 0.283357 0.000000 Co\n0.000000 0.716643 0.283357 Co\n0.283357 0.000000 0.716643 Co\n0.000000 0.283357 0.716643 Co\n0.716643 0.000000 0.283357 Co\n0.283357 0.716643 0.000000 Co\n0.346319 0.346319 0.853107 Co\n0.853107 0.346319 0.346319 Co\n0.346319 0.853107 0.346319 Co\n0.653681 0.653681 0.146893 Co\n0.146893 0.653681 0.653681 Co\n0.653681 0.146893 0.653681 Co\n",
"nsites": 19,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Co-Pr",
"density": 8.012495929908177,
"density_atomic": 0.07516092802517421,
"volume": 252.79091809026346,
"volume_molar": 8.012328903101036,
"formula_full": "Pr2 Al2 Co15",
"formula_reduced": "Pr2Al2Co15",
"formula_anonymous": "A2B2C15",
"energy": -125.85271235,
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"updated_at": "2021-11-28T01:39:35.145000Z",
"spacegroup": 166
},
{
"id": "mp-753855",
"created_at": "2022-09-04T14:48:23.501805Z",
"structure_string": "Li1 Cr2 C4 O12\n1.0\n5.178648 0.000000 0.000000\n2.537110 6.039200 0.000000\n0.221145 0.087289 7.661768\nLi Cr C O\n1 2 4 12\ndirect\n0.785436 0.834213 0.552866 Li\n0.996881 0.003392 0.001339 Cr\n0.494871 0.489852 0.504967 Cr\n0.749332 0.130939 0.268064 C\n0.752939 0.361434 0.765876 C\n0.240450 0.644516 0.242197 C\n0.263908 0.866685 0.734277 C\n0.635993 0.087330 0.131640 O\n0.620947 0.175907 0.417501 O\n0.497843 0.378584 0.753465 O\n0.007393 0.110717 0.242648 O\n0.890201 0.294638 0.910046 O\n0.865668 0.417626 0.630211 O\n0.106450 0.622570 0.382912 O\n0.114117 0.710928 0.094515 O\n0.003122 0.886531 0.748928 O\n0.505680 0.589329 0.253523 O\n0.413857 0.799647 0.593691 O\n0.362158 0.921592 0.870193 O\n",
"nsites": 19,
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"formula_full": "Li1 Cr2 C4 O12",
"formula_reduced": "LiCr2(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -153.29720461,
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"spacegroup": 1
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{
"id": "mp-779466",
"created_at": "2022-09-04T14:48:23.539526Z",
"structure_string": "Mn4 O7 F1\n1.0\n4.483110 0.058585 0.003152\n0.065037 5.520115 0.001839\n0.003212 0.001556 4.975112\nMn O F\n4 7 1\ndirect\n0.009776 0.854850 0.735742 Mn\n0.008360 0.162737 0.253487 Mn\n0.503153 0.354967 0.755531 Mn\n0.490253 0.636619 0.257466 Mn\n0.232292 0.112167 0.920095 O\n0.231991 0.885881 0.416917 O\n0.273646 0.390741 0.428833 O\n0.262781 0.611151 0.922371 O\n0.731229 0.388506 0.082041 O\n0.731321 0.611397 0.579664 O\n0.767189 0.112314 0.574951 O\n0.758010 0.878673 0.072902 F\n",
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],
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"density": 4.731284103303268,
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"volume": 123.10147922962747,
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"formula_full": "Mn4 O7 F1",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:48:23.541127Z",
"structure_string": "Ca2 Fe4 P4 O20\n1.0\n6.797860 0.045460 -1.520252\n-3.559977 5.791332 -1.520252\n-0.044781 -0.080725 8.644021\nCa Fe P O\n2 4 4 20\ndirect\n0.496141 0.996141 0.500000 Ca\n0.246141 0.246141 0.000000 Ca\n0.870970 0.619430 0.250657 Fe\n0.368773 0.620311 0.749343 Fe\n0.870311 0.118773 0.249343 Fe\n0.869430 0.620970 0.750657 Fe\n0.037619 0.037456 0.584915 P\n0.702703 0.202542 0.915085 P\n0.452542 0.452703 0.415085 P\n0.287456 0.787619 0.084915 P\n0.572927 0.550955 0.297866 O\n0.671666 0.673254 0.855298 O\n0.312495 0.603058 0.966958 O\n0.800955 0.322927 0.797866 O\n0.215961 0.236078 0.297052 O\n0.425380 0.636711 0.531557 O\n0.066368 0.567956 0.644702 O\n0.817956 0.816368 0.144702 O\n0.923254 0.421666 0.355298 O\n0.168908 0.689027 0.202948 O\n0.253090 0.275061 0.702134 O\n0.486078 0.965961 0.797052 O\n0.939027 0.918908 0.702948 O\n0.143824 0.855154 0.968443 O\n0.105154 0.893824 0.468443 O\n0.886711 0.175380 0.031557 O\n0.853058 0.062495 0.466958 O\n0.636100 0.345538 0.033042 O\n0.525061 0.003090 0.202134 O\n0.595538 0.386100 0.533042 O\n",
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"volume": 340.04017040341347,
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"formula_full": "Ca2 Fe4 P4 O20",
"formula_reduced": "CaFe2(PO5)2",
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"energy": -227.70690257,
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"updated_at": "2021-11-28T01:38:51.303000Z",
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}
]
}