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{
"id": "mp-1176250",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.949126 0.000000 0.000000\n1.356556 9.742603 0.000000\n-0.086039 -0.681140 -10.062032\nLi Mn Co O\n9 2 5 16\ndirect\n0.129400 0.242938 0.195762 Li\n0.885069 0.762409 0.311734 Li\n0.622697 0.246919 0.441291 Li\n0.364066 0.752574 0.560988 Li\n0.123547 0.255451 0.685155 Li\n0.855664 0.745680 0.808906 Li\n0.620447 0.245784 0.931492 Li\n0.389699 0.754216 0.066366 Li\n0.488528 0.989972 0.247633 Li\n0.004850 0.997250 0.007441 Mn\n0.751287 0.496301 0.125292 Mn\n0.250100 0.495478 0.385107 Co\n0.997338 0.001602 0.488505 Co\n0.750768 0.506225 0.633402 Co\n0.505548 0.007155 0.745767 Co\n0.244956 0.501889 0.869425 Co\n0.555360 0.108451 0.082558 O\n0.298598 0.602851 0.212813 O\n0.053272 0.114227 0.361153 O\n0.802977 0.615573 0.465446 O\n0.600225 0.114467 0.592513 O\n0.304688 0.627796 0.713593 O\n0.069829 0.113875 0.847377 O\n0.800859 0.610692 0.977763 O\n0.698133 0.383347 0.277277 O\n0.401089 0.885141 0.415119 O\n0.194514 0.383910 0.527820 O\n0.944473 0.895619 0.650242 O\n0.685619 0.380749 0.773212 O\n0.458613 0.893613 0.910359 O\n0.202684 0.386773 0.044798 O\n0.945101 0.881072 0.143692 O\n",
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{
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{
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"created_at": "2022-09-04T14:48:30.016649Z",
"structure_string": "Ce8 Fe2\n1.0\n0.000000 5.113732 5.113732\n5.113732 0.000000 5.113732\n5.113732 5.113732 0.000000\nCe Fe\n8 2\ndirect\n0.385777 0.385777 0.385777 Ce\n0.385777 0.385777 0.842669 Ce\n0.385777 0.842669 0.385777 Ce\n0.864223 0.864223 0.407331 Ce\n0.864223 0.864223 0.864223 Ce\n0.842669 0.385777 0.385777 Ce\n0.864223 0.407331 0.864223 Ce\n0.407331 0.864223 0.864223 Ce\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n",
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{
"id": "mp-704184",
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"structure_string": "Li4 Mn4 P16 O48\n1.0\n9.314677 0.000000 0.000000\n0.000000 9.314677 0.000000\n0.000000 0.000000 9.332751\nLi Mn P O\n4 4 16 48\ndirect\n0.250000 0.750000 0.750000 Li\n0.750000 0.250000 0.750000 Li\n0.750000 0.750000 0.250000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.230612 0.000000 P\n0.769388 0.000000 0.000000 P\n0.269388 0.500000 0.500000 P\n0.500000 0.278465 0.000000 P\n0.721535 0.500000 0.000000 P\n0.230612 0.000000 0.000000 P\n0.500000 0.721535 0.000000 P\n0.500000 0.730612 0.500000 P\n0.221535 0.000000 0.500000 P\n0.000000 0.221535 0.500000 P\n0.278465 0.500000 0.000000 P\n0.778465 0.000000 0.500000 P\n0.000000 0.778465 0.500000 P\n0.500000 0.269388 0.500000 P\n0.000000 0.769388 0.000000 P\n0.730612 0.500000 0.500000 P\n0.379447 0.620553 0.563547 O\n0.614281 0.614281 0.926854 O\n0.299665 0.072732 0.379088 O\n0.799665 0.572732 0.120912 O\n0.379447 0.379447 0.436453 O\n0.879447 0.120553 0.936453 O\n0.437702 0.809350 0.374593 O\n0.427268 0.200335 0.120912 O\n0.200335 0.427268 0.120912 O\n0.190650 0.437702 0.625407 O\n0.927268 0.700335 0.379088 O\n0.620553 0.379447 0.563547 O\n0.885719 0.885719 0.573146 O\n0.937702 0.309350 0.125407 O\n0.620553 0.620553 0.436453 O\n0.200335 0.572732 0.879088 O\n0.572732 0.799665 0.120912 O\n0.385719 0.385719 0.926854 O\n0.799665 0.427268 0.879088 O\n0.190650 0.562298 0.374593 O\n0.309350 0.062298 0.874593 O\n0.700335 0.927268 0.379088 O\n0.114281 0.885719 0.426854 O\n0.062298 0.690650 0.125407 O\n0.309350 0.937702 0.125407 O\n0.072732 0.700335 0.620912 O\n0.885719 0.114281 0.426854 O\n0.299665 0.927268 0.620912 O\n0.385719 0.614281 0.073146 O\n0.562298 0.809350 0.625407 O\n0.437702 0.190650 0.625407 O\n0.427268 0.799665 0.879088 O\n0.562298 0.190650 0.374593 O\n0.072732 0.299665 0.379088 O\n0.809350 0.437702 0.374593 O\n0.879447 0.879447 0.063547 O\n0.690650 0.062298 0.125407 O\n0.690650 0.937702 0.874593 O\n0.937702 0.690650 0.874593 O\n0.062298 0.309350 0.874593 O\n0.927268 0.299665 0.620912 O\n0.809350 0.562298 0.625407 O\n0.572732 0.200335 0.879088 O\n0.614281 0.385719 0.073146 O\n0.114281 0.114281 0.573146 O\n0.120553 0.879447 0.936453 O\n0.120553 0.120553 0.063547 O\n0.700335 0.072732 0.620912 O\n",
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"elements": [
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"chemical_system": "Li-Mn-O-P",
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"formula_full": "Li4 Mn4 P16 O48",
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"spacegroup": 134
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{
"id": "mp-571210",
"created_at": "2022-09-04T14:39:09.848683Z",
"structure_string": "Y2 Ga2 I2\n1.0\n2.104486 -3.645077 0.000000\n2.104486 3.645077 0.000000\n0.000000 0.000000 12.242785\nY Ga I\n2 2 2\ndirect\n0.000000 0.000000 0.834824 Y\n0.000000 0.000000 0.165176 Y\n0.333333 0.666667 0.971723 Ga\n0.666667 0.333333 0.028277 Ga\n0.666667 0.333333 0.670902 I\n0.333333 0.666667 0.329098 I\n",
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"formula_full": "Y2 Ga2 I2",
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{
"id": "mp-1208894",
"created_at": "2022-09-04T14:39:09.853002Z",
"structure_string": "Sm4 Si10 Pd6\n1.0\n-2.984814 4.993134 5.865881\n2.984814 -4.993134 5.865881\n2.984814 4.993134 -5.865881\nSm Si Pd\n4 10 6\ndirect\n0.637874 0.871086 0.766788 Sm\n0.362126 0.128914 0.233212 Sm\n0.104298 0.371086 0.733212 Sm\n0.895702 0.628914 0.266788 Sm\n0.275050 0.025050 0.750000 Si\n0.724950 0.974950 0.250000 Si\n0.724950 0.474950 0.750000 Si\n0.275050 0.525050 0.250000 Si\n0.462346 0.613742 0.848604 Si\n0.537654 0.386258 0.151396 Si\n0.765138 0.113742 0.651396 Si\n0.234862 0.886258 0.348604 Si\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.247204 0.638026 0.609179 Pd\n0.752796 0.361974 0.390821 Pd\n0.028847 0.138026 0.890821 Pd\n0.971153 0.861974 0.109179 Pd\n0.500000 0.750000 0.250000 Pd\n0.500000 0.250000 0.750000 Pd\n",
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{
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"id": "mp-754934",
"created_at": "2022-09-04T14:48:29.999095Z",
"structure_string": "Co6 O5 F7\n1.0\n5.457963 0.000000 0.000000\n1.669253 5.299534 0.000000\n1.956827 1.365998 6.597955\nCo O F\n6 5 7\ndirect\n0.695256 0.672824 0.838605 Co\n0.682748 0.612958 0.314812 Co\n0.311318 0.366402 0.668827 Co\n0.312065 0.335797 0.168587 Co\n0.000311 0.995164 0.499714 Co\n0.002082 0.003348 0.002637 Co\n0.026597 0.661071 0.668001 O\n0.219983 0.245313 0.966039 O\n0.418107 0.430826 0.370199 O\n0.785328 0.762277 0.032753 O\n0.970401 0.338516 0.332063 O\n0.374160 0.942422 0.336677 F\n0.581879 0.575344 0.635236 F\n0.900646 0.881828 0.302622 F\n0.091530 0.112547 0.699809 F\n0.623408 0.056086 0.665709 F\n0.323016 0.706920 0.990420 F\n0.681164 0.300356 0.007291 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.9298822361338726,
"density_atomic": 0.0943180657738625,
"volume": 190.84360829829672,
"volume_molar": 6.384928179548039,
"formula_full": "Co6 O5 F7",
"formula_reduced": "Co6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -111.50641012,
"energy_per_atom": -6.194800562222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.00941012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.999979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.626000Z",
"spacegroup": 1
}
]
}