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{
"id": "mp-558442",
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"structure_string": "Cr6 B14 I2 O26\n1.0\n0.000000 6.170517 6.170517\n6.170517 0.000000 6.170517\n6.170517 6.170517 0.000000\nCr B I O\n6 14 2 26\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.250000 0.750000 0.750000 B\n0.420253 0.420253 0.420253 B\n0.750000 0.250000 0.750000 B\n0.920253 0.920253 0.239240 B\n0.250000 0.250000 0.750000 B\n0.239240 0.920253 0.920253 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.250000 B\n0.739240 0.420253 0.420253 B\n0.750000 0.750000 0.250000 B\n0.420253 0.739240 0.420253 B\n0.420253 0.420253 0.739240 B\n0.920253 0.239240 0.920253 B\n0.920253 0.920253 0.920253 B\n0.250000 0.250000 0.250000 I\n0.750000 0.750000 0.750000 I\n0.795048 0.245738 0.564327 O\n0.245738 0.394887 0.564327 O\n0.394887 0.795048 0.564327 O\n0.500000 0.500000 0.500000 O\n0.295048 0.064327 0.745738 O\n0.064327 0.295048 0.894887 O\n0.564327 0.795048 0.245738 O\n0.000000 0.000000 0.000000 O\n0.795048 0.564327 0.394887 O\n0.795048 0.394887 0.245738 O\n0.745738 0.894887 0.295048 O\n0.745738 0.295048 0.064327 O\n0.245738 0.795048 0.394887 O\n0.894887 0.295048 0.745738 O\n0.245738 0.564327 0.795048 O\n0.295048 0.894887 0.064327 O\n0.394887 0.564327 0.245738 O\n0.394887 0.245738 0.795048 O\n0.064327 0.745738 0.295048 O\n0.295048 0.745738 0.894887 O\n0.745738 0.064327 0.894887 O\n0.564327 0.394887 0.795048 O\n0.894887 0.064327 0.295048 O\n0.564327 0.245738 0.394887 O\n0.064327 0.894887 0.745738 O\n0.894887 0.745738 0.064327 O\n",
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"formula_full": "Cr6 B14 I2 O26",
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},
{
"id": "mp-753827",
"created_at": "2022-09-04T14:47:17.783042Z",
"structure_string": "Li3 Mn4 Cu1 O8\n1.0\n3.077152 5.143221 0.000000\n-3.077152 5.143221 0.000000\n0.000000 3.664305 4.948311\nLi Mn Cu O\n3 4 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Cu\n0.261099 0.261099 0.196448 O\n0.769903 0.255855 0.242472 O\n0.255855 0.769903 0.242472 O\n0.745521 0.745521 0.273391 O\n0.254479 0.254479 0.726609 O\n0.744145 0.230097 0.757528 O\n0.230097 0.744145 0.757528 O\n0.738901 0.738901 0.803553 O\n",
"nsites": 16,
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"density": 4.581194266912584,
"density_atomic": 0.10215246821714694,
"volume": 156.62861876218767,
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"formula_full": "Li3 Mn4 Cu1 O8",
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"formula_anonymous": "AB3C4D8",
"energy": -116.95064224,
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{
"id": "mp-1036927",
"created_at": "2022-09-04T14:43:58.156241Z",
"structure_string": "Mg30 Cd1 Co1 O32\n1.0\n8.549017 0.000000 0.000000\n0.000000 8.560622 0.000000\n0.000000 0.000000 8.560622\nMg Cd Co O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.247181 0.247181 Mg\n0.000000 0.247181 0.752819 Mg\n0.000000 0.752819 0.247181 Mg\n0.000000 0.752819 0.752819 Mg\n0.500000 0.250010 0.250010 Mg\n0.500000 0.250010 0.749990 Mg\n0.500000 0.749990 0.250010 Mg\n0.500000 0.749990 0.749990 Mg\n0.249375 0.000000 0.250145 Mg\n0.249375 0.000000 0.749855 Mg\n0.251999 0.500000 0.247752 Mg\n0.251999 0.500000 0.752248 Mg\n0.750625 0.000000 0.250145 Mg\n0.750625 0.000000 0.749855 Mg\n0.748001 0.500000 0.247752 Mg\n0.748001 0.500000 0.752248 Mg\n0.249375 0.250145 0.000000 Mg\n0.251999 0.247752 0.500000 Mg\n0.249375 0.749855 0.000000 Mg\n0.251999 0.752248 0.500000 Mg\n0.750625 0.250145 0.000000 Mg\n0.748001 0.247752 0.500000 Mg\n0.750625 0.749855 0.000000 Mg\n0.748001 0.752248 0.500000 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Co\n0.250589 0.000000 0.000000 O\n0.252024 0.000000 0.500000 O\n0.252024 0.500000 0.000000 O\n0.263876 0.500000 0.500000 O\n0.749411 0.000000 0.000000 O\n0.747976 0.000000 0.500000 O\n0.747976 0.500000 0.000000 O\n0.736124 0.500000 0.500000 O\n0.249384 0.250190 0.250190 O\n0.249384 0.250190 0.749810 O\n0.249384 0.749810 0.250190 O\n0.249384 0.749810 0.749810 O\n0.750616 0.250190 0.250190 O\n0.750616 0.250190 0.749810 O\n0.750616 0.749810 0.250190 O\n0.750616 0.749810 0.749810 O\n0.000000 0.000000 0.251399 O\n0.000000 0.000000 0.748601 O\n0.000000 0.500000 0.236389 O\n0.000000 0.500000 0.763611 O\n0.500000 0.000000 0.249355 O\n0.500000 0.000000 0.750645 O\n0.500000 0.500000 0.248135 O\n0.500000 0.500000 0.751865 O\n0.000000 0.251399 0.000000 O\n0.000000 0.236389 0.500000 O\n0.000000 0.748601 0.000000 O\n0.000000 0.763611 0.500000 O\n0.500000 0.249355 0.000000 O\n0.500000 0.248135 0.500000 O\n0.500000 0.750645 0.000000 O\n0.500000 0.751865 0.500000 O\n",
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"elements": [
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"density_atomic": 0.10215347656780452,
"volume": 626.5082907630648,
"volume_molar": 5.895189241065912,
"formula_full": "Mg30 Cd1 Co1 O32",
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"formula_anonymous": "ABC30D32",
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"updated_at": "2021-11-28T01:36:27.292000Z",
"spacegroup": 123
},
{
"id": "mp-1031643",
"created_at": "2022-09-04T14:39:57.718193Z",
"structure_string": "Mg6 V1 C1 O8\n1.0\n8.926724 0.000000 0.000000\n0.000000 4.188776 0.000000\n0.000000 0.000000 4.188776\nMg V C O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260084 0.000000 0.500000 Mg\n0.739916 0.000000 0.500000 Mg\n0.260084 0.500000 0.000000 Mg\n0.739916 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 C\n0.228932 0.000000 0.000000 O\n0.771068 0.000000 0.000000 O\n0.254233 0.500000 0.500000 O\n0.745767 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "C-Mg-O-V",
"density": 3.570472207182704,
"density_atomic": 0.10215358260383373,
"volume": 156.62691011092875,
"volume_molar": 5.8951831218242505,
"formula_full": "Mg6 V1 C1 O8",
"formula_reduced": "Mg6VCO8",
"formula_anonymous": "ABC6D8",
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"spacegroup": 123
},
{
"id": "mp-1035222",
"created_at": "2022-09-04T14:41:36.929786Z",
"structure_string": "Mg14 Cu1 Si1 O16\n1.0\n8.578288 0.000000 0.000000\n0.000000 8.578288 0.000000\n0.000000 0.000000 4.256833\nMg Cu Si O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.245283 0.000000 0.500000 Mg\n0.754717 0.000000 0.500000 Mg\n0.247119 0.500000 0.500000 Mg\n0.752881 0.500000 0.500000 Mg\n0.000000 0.245283 0.500000 Mg\n0.500000 0.247119 0.500000 Mg\n0.000000 0.754717 0.500000 Mg\n0.500000 0.752881 0.500000 Mg\n0.243350 0.243350 0.000000 Mg\n0.756650 0.243350 0.000000 Mg\n0.243350 0.756650 0.000000 Mg\n0.756650 0.756650 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.268637 0.000000 O\n0.500000 0.267046 0.000000 O\n0.000000 0.731363 0.000000 O\n0.500000 0.732954 0.000000 O\n0.250880 0.250880 0.500000 O\n0.749120 0.250880 0.500000 O\n0.250880 0.749120 0.500000 O\n0.749120 0.749120 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.268637 0.000000 0.000000 O\n0.731363 0.000000 0.000000 O\n0.267046 0.500000 0.000000 O\n0.732954 0.500000 0.000000 O\n",
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"elements": [
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],
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"volume": 313.2476764384118,
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"formula_full": "Mg14 Cu1 Si1 O16",
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"spacegroup": 123
},
{
"id": "mp-764770",
"created_at": "2022-09-04T14:42:12.895332Z",
"structure_string": "Li26 Mn4 O18\n1.0\n2.779364 5.038400 -0.043604\n-5.432325 -0.000526 8.321435\n8.610500 -4.883505 -0.107364\nLi Mn O\n26 4 18\ndirect\n0.013272 0.425326 0.699729 Li\n0.513156 0.425086 0.199652 Li\n0.800310 0.947732 0.488797 Li\n0.300324 0.947368 0.988799 Li\n0.590330 0.221909 0.259241 Li\n0.090620 0.222187 0.759409 Li\n0.091315 0.218656 0.121726 Li\n0.591537 0.218765 0.621523 Li\n0.006063 0.417029 0.376839 Li\n0.506404 0.417222 0.876762 Li\n0.328749 0.952113 0.624471 Li\n0.828564 0.951839 0.124438 Li\n0.583569 0.420667 0.536484 Li\n0.083701 0.420817 0.036534 Li\n0.675546 0.063069 0.365736 Li\n0.175720 0.063259 0.866140 Li\n0.422959 0.577805 0.453148 Li\n0.923312 0.578080 0.953209 Li\n0.323983 0.752334 0.710511 Li\n0.824137 0.752241 0.210300 Li\n0.887304 0.755019 0.863230 Li\n0.387133 0.755151 0.363200 Li\n0.749948 0.938365 0.815783 Li\n0.249795 0.938144 0.315331 Li\n0.447867 0.578413 0.772354 Li\n0.947995 0.578325 0.272154 Li\n0.378309 0.737314 0.054204 Mn\n0.136278 0.220774 0.441583 Mn\n0.878060 0.737863 0.554036 Mn\n0.636259 0.220847 0.941389 Mn\n0.669798 0.661664 0.348962 O\n0.169860 0.661833 0.849234 O\n0.986046 0.968164 0.666185 O\n0.486144 0.967801 0.165876 O\n0.156022 0.672406 0.482109 O\n0.656280 0.672414 0.982225 O\n0.633718 0.675085 0.659917 O\n0.133450 0.675194 0.159696 O\n0.332211 0.344586 0.335739 O\n0.832572 0.345093 0.835780 O\n0.819219 0.307013 0.479560 O\n0.319246 0.307185 0.979617 O\n0.450821 0.981792 0.826316 O\n0.950716 0.981484 0.325865 O\n0.993139 0.986873 0.981711 O\n0.492637 0.986920 0.481320 O\n0.336427 0.345546 0.667455 O\n0.836062 0.345358 0.167310 O\n",
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"elements": [
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],
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"density": 2.4321945022969786,
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"volume": 469.8617809279517,
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"formula_full": "Li26 Mn4 O18",
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"formula_anonymous": "A2B9C13",
"energy": -272.39582196,
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"spacegroup": 1
},
{
"id": "mp-1197608",
"created_at": "2022-09-04T14:41:57.758656Z",
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"structure_string": "Mg14 Ti1 Cu1 O16\n1.0\n8.572094 0.000000 0.000000\n0.000000 8.618927 0.000000\n0.000000 0.000000 4.239423\nMg Ti Cu O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.241092 0.500000 Mg\n0.000000 0.758908 0.500000 Mg\n0.500000 0.247702 0.500000 Mg\n0.500000 0.752298 0.500000 Mg\n0.247157 -0.000000 0.500000 Mg\n0.252582 0.500000 0.500000 Mg\n0.752843 0.000000 0.500000 Mg\n0.747418 0.500000 0.500000 Mg\n0.250526 0.243132 0.000000 Mg\n0.250526 0.756868 0.000000 Mg\n0.749474 0.243132 -0.000000 Mg\n0.749474 0.756868 -0.000000 Mg\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Cu\n0.264411 0.000000 0.000000 O\n0.248213 0.500000 -0.000000 O\n0.735589 0.000000 0.000000 O\n0.751787 0.500000 0.000000 O\n0.248169 0.250961 0.500000 O\n0.248169 0.749039 0.500000 O\n0.751831 0.250961 0.500000 O\n0.751831 0.749039 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.269676 0.000000 O\n0.000000 0.730324 0.000000 O\n0.500000 0.254372 0.000000 O\n0.500000 0.745628 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Ti",
"density": 3.7517603588485144,
"density_atomic": 0.10216522587546964,
"volume": 313.218120214457,
"volume_molar": 5.894511276606441,
"formula_full": "Mg14 Ti1 Cu1 O16",
"formula_reduced": "Mg14TiCuO16",
"formula_anonymous": "ABC14D16",
"energy": -206.40277347,
"energy_per_atom": -6.4500866709375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.41077347,
"band_gap": 1.3534999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0000163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.512000Z",
"spacegroup": 47
}
]
}