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{
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{
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{
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"created_at": "2022-09-04T14:42:12.565937Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n4.425819 2.555241 0.007693\n2.962971 -1.710426 4.842988\n2.962738 -5.131595 0.000022\nLi Cr Ni O\n4 3 1 8\ndirect\n0.000607 0.997393 0.001276 Li\n0.999400 0.002618 0.498718 Li\n0.500007 0.999999 0.250006 Li\n0.500009 0.000002 0.749995 Li\n0.999969 0.499994 0.001259 Cr\n0.000008 0.500005 0.498740 Cr\n0.500027 0.499991 0.750002 Cr\n0.500002 0.500004 0.250002 Ni\n0.234013 0.270885 0.364563 O\n0.247203 0.273496 0.863257 O\n0.740384 0.275636 0.095840 O\n0.259608 0.724359 0.404159 O\n0.259604 0.724354 0.871484 O\n0.765983 0.729134 0.135430 O\n0.740399 0.275636 0.628519 O\n0.752776 0.726495 0.636751 O\n",
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{
"id": "mp-755429",
"created_at": "2022-09-04T14:42:12.929320Z",
"structure_string": "Li8 Ti4 V4 O20\n1.0\n6.714421 -0.000058 4.609099\n-0.000054 6.714427 4.609092\n-6.714419 0.000051 4.609096\nLi Ti V O\n8 4 4 20\ndirect\n0.000002 0.000029 0.999973 Li\n0.499998 0.999971 0.500027 Li\n0.750001 0.499999 0.750000 Li\n0.249999 0.500001 0.250000 Li\n0.000002 0.499971 0.500031 Li\n0.499998 0.500029 0.999968 Li\n0.249999 0.000001 0.750000 Li\n0.750001 0.999999 0.250000 Li\n0.000005 0.749996 0.750000 Ti\n0.499995 0.750005 0.250000 Ti\n0.499995 0.250004 0.749999 Ti\n0.000005 0.249994 0.250000 Ti\n0.804010 0.250002 0.554010 V\n0.695992 0.749996 0.945994 V\n0.304092 0.249999 0.054091 V\n0.195907 0.750001 0.445908 V\n0.121272 0.250000 0.871272 O\n0.620989 0.250000 0.370989 O\n0.378729 0.750000 0.628729 O\n0.879009 0.750000 0.129009 O\n0.772168 0.749987 0.740982 O\n0.272135 0.749983 0.240946 O\n0.227866 0.531187 0.977883 O\n0.727832 0.531187 0.477845 O\n0.009031 0.968814 0.759019 O\n0.509072 0.968813 0.259054 O\n0.990929 0.750017 0.522117 O\n0.490969 0.750012 0.022155 O\n0.509071 0.249983 0.977883 O\n0.009031 0.249988 0.477844 O\n0.490969 0.031185 0.740981 O\n0.990929 0.031188 0.240946 O\n0.272134 0.468812 0.522117 O\n0.772167 0.468814 0.022155 O\n0.727832 0.250013 0.759018 O\n0.227866 0.250018 0.259054 O\n",
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{
"id": "mp-20098",
"created_at": "2022-09-04T14:42:13.546901Z",
"structure_string": "Ba2 Pb1 O4\n1.0\n-2.197617 2.197617 6.712512\n2.197617 -2.197617 6.712512\n2.197617 2.197617 -6.712512\nBa Pb O\n2 1 4\ndirect\n0.355951 0.355951 0.000000 Ba\n0.644049 0.644049 0.000000 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.837162 0.837162 0.000000 O\n0.162838 0.162838 0.000000 O\n",
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{
"id": "mp-1033070",
"created_at": "2022-09-04T14:42:13.862324Z",
"structure_string": "Mg6 Ti1 Al1 O8\n1.0\n8.615750 -0.000000 0.000000\n0.000000 4.312968 0.000000\n0.000000 0.000000 4.312968\nMg Ti Al O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252311 -0.000000 0.500000 Mg\n0.747689 0.000000 0.500000 Mg\n0.252311 0.500000 0.000000 Mg\n0.747689 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.246267 -0.000000 0.000000 O\n0.753733 0.000000 -0.000000 O\n0.258347 0.500000 0.500000 O\n0.741653 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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{
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"structure_string": "Ba1 Mg30 Ni1 O32\n1.0\n8.651054 0.000000 0.000000\n0.000000 8.651054 0.000000\n0.000000 0.000000 8.651988\nBa Mg Ni O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.241650 0.241650 0.000000 Mg\n0.241650 0.758350 0.000000 Mg\n0.758350 0.241650 0.000000 Mg\n0.758350 0.758350 0.000000 Mg\n0.248743 0.248743 0.500000 Mg\n0.248743 0.751257 0.500000 Mg\n0.751257 0.248743 0.500000 Mg\n0.751257 0.751257 0.500000 Mg\n0.000000 0.248338 0.250484 Mg\n0.000000 0.751662 0.250484 Mg\n0.500000 0.242155 0.257466 Mg\n0.500000 0.757845 0.257466 Mg\n0.000000 0.248338 0.749516 Mg\n0.000000 0.751662 0.749516 Mg\n0.500000 0.242155 0.742534 Mg\n0.500000 0.757845 0.742534 Mg\n0.248338 0.000000 0.250484 Mg\n0.242155 0.500000 0.257466 Mg\n0.751662 0.000000 0.250484 Mg\n0.757845 0.500000 0.257466 Mg\n0.248338 0.000000 0.749516 Mg\n0.242155 0.500000 0.742534 Mg\n0.751662 0.000000 0.749516 Mg\n0.757845 0.500000 0.742534 Mg\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.252560 O\n0.000000 0.500000 0.255770 O\n0.500000 0.000000 0.255770 O\n0.500000 0.500000 0.278948 O\n0.000000 0.000000 0.747440 O\n0.000000 0.500000 0.744230 O\n0.500000 0.000000 0.744230 O\n0.500000 0.500000 0.721052 O\n0.249801 0.249801 0.249513 O\n0.249801 0.750199 0.249513 O\n0.750199 0.249801 0.249513 O\n0.750199 0.750199 0.249513 O\n0.249801 0.249801 0.750487 O\n0.249801 0.750199 0.750487 O\n0.750199 0.249801 0.750487 O\n0.750199 0.750199 0.750487 O\n0.000000 0.245026 0.000000 O\n0.000000 0.754974 0.000000 O\n0.500000 0.220942 0.000000 O\n0.500000 0.779058 0.000000 O\n0.000000 0.247768 0.500000 O\n0.000000 0.752232 0.500000 O\n0.500000 0.244006 0.500000 O\n0.500000 0.755994 0.500000 O\n0.245026 0.000000 0.000000 O\n0.220942 0.500000 0.000000 O\n0.754974 0.000000 0.000000 O\n0.779058 0.500000 0.000000 O\n0.247768 0.000000 0.500000 O\n0.244006 0.500000 0.500000 O\n0.752232 0.000000 0.500000 O\n0.755994 0.500000 0.500000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Mg-Ni-O",
"density": 3.685510094895001,
"density_atomic": 0.09883847131588061,
"volume": 647.5211438212215,
"volume_molar": 6.092911676824374,
"formula_full": "Ba1 Mg30 Ni1 O32",
"formula_reduced": "BaMg30NiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.44670686,
"energy_per_atom": -6.2569797946875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.92170686,
"band_gap": 3.728,
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"is_magnetic": true,
"total_magnetization": 2.0066372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.559000Z",
"spacegroup": 123
},
{
"id": "mp-1181405",
"created_at": "2022-09-04T14:42:12.761399Z",
"structure_string": "K2 Sn1 O6\n1.0\n9.220585 0.505986 10.011067\n-0.821440 2.378714 2.012272\n-3.918284 -4.277668 -1.723620\nK Sn O\n2 1 6\ndirect\n0.261112 0.071978 0.913690 K\n0.738888 0.928022 0.086310 K\n0.000000 0.000000 0.000000 Sn\n0.543199 0.096362 0.522383 O\n0.945027 0.399021 0.329028 O\n0.134757 0.573487 0.254882 O\n0.456801 0.903638 0.477617 O\n0.054973 0.600979 0.670972 O\n0.865243 0.426513 0.745118 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Sn",
"O"
],
"chemical_system": "K-O-Sn",
"density": 2.941602060496449,
"density_atomic": 0.05443190239397936,
"volume": 165.34421183477647,
"volume_molar": 11.063623528003133,
"formula_full": "K2 Sn1 O6",
"formula_reduced": "K2SnO6",
"formula_anonymous": "AB2C6",
"energy": -45.86051799,
"energy_per_atom": -5.0956131099999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.89451799,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0012335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.757000Z",
"spacegroup": 2
}
]
}