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{
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{
"id": "mp-3352",
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"structure_string": "Er4 Si4 Pd8\n1.0\n5.508953 0.000000 0.000000\n0.000000 7.002502 0.000000\n0.000000 0.000000 7.284846\nEr Si Pd\n4 4 8\ndirect\n0.140042 0.750000 0.527219 Er\n0.640042 0.250000 0.972781 Er\n0.859958 0.250000 0.472781 Er\n0.359958 0.750000 0.027219 Er\n0.860216 0.750000 0.878955 Si\n0.360216 0.250000 0.621045 Si\n0.139784 0.250000 0.121045 Si\n0.639784 0.750000 0.378955 Si\n0.905687 0.948465 0.179178 Pd\n0.405687 0.051535 0.320822 Pd\n0.094313 0.448465 0.820822 Pd\n0.594313 0.551535 0.679178 Pd\n0.094313 0.051535 0.820822 Pd\n0.594313 0.948465 0.679178 Pd\n0.905687 0.551535 0.179178 Pd\n0.405687 0.448465 0.320822 Pd\n",
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{
"id": "mp-777513",
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{
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"structure_string": "Cu2 O2\n1.0\n1.990968 -2.153550 0.000000\n1.990968 2.153550 0.000000\n0.000000 0.000000 5.155928\nCu O\n2 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.750000 O\n0.500000 0.500000 0.250000 O\n",
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{
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{
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"created_at": "2022-09-04T14:46:32.446903Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n6.341064 0.000000 0.000000\n0.000000 8.253384 0.000000\n0.000000 4.117348 7.168071\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.750553 0.716179 0.301799 Li\n0.249447 0.716179 0.301799 Li\n0.750014 0.983250 0.715572 Li\n0.249986 0.983250 0.715572 Li\n0.250331 0.301681 0.983025 Li\n0.749669 0.301681 0.983025 Li\n0.000000 0.627473 0.012179 Mn\n0.500000 0.627297 0.012277 Mn\n0.500000 0.359514 0.628069 Mn\n0.000000 0.012307 0.360124 Mn\n0.000000 0.359407 0.632978 Fe\n0.500000 0.006971 0.360155 Fe\n0.000000 0.000367 0.996958 B\n0.500000 0.002251 0.000600 B\n0.750121 0.666618 0.665774 B\n0.249879 0.666618 0.665774 B\n0.750001 0.332096 0.334788 B\n0.249999 0.332096 0.334788 B\n0.500000 0.888796 0.195113 O\n0.000000 0.888186 0.190336 O\n0.746130 0.860449 0.557953 O\n0.253870 0.860449 0.557953 O\n0.000000 0.920392 0.883258 O\n0.500000 0.920808 0.888182 O\n0.754351 0.558514 0.580076 O\n0.245649 0.558514 0.580076 O\n0.749720 0.581137 0.859061 O\n0.250280 0.581137 0.859061 O\n0.750373 0.526230 0.222332 O\n0.249627 0.526230 0.222332 O\n0.000000 0.195167 0.915849 O\n0.500000 0.195712 0.921044 O\n0.747532 0.219685 0.253105 O\n0.252468 0.219685 0.253105 O\n0.247919 0.251836 0.527958 O\n0.752081 0.251836 0.527958 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2133302320933326,
"density_atomic": 0.0959634856120331,
"volume": 375.1426886007762,
"volume_molar": 6.2754502106631165,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -282.61923249,
"energy_per_atom": -7.850534235833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.06923249,
"band_gap": 2.6271,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.564000Z",
"spacegroup": 6
},
{
"id": "mp-977107",
"created_at": "2022-09-04T14:47:01.887464Z",
"structure_string": "Na1 Ru1 O3\n1.0\n3.867457 0.000000 0.000000\n0.000000 3.867457 0.000000\n0.000000 0.000000 3.867457\nNa Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Ru",
"O"
],
"chemical_system": "Na-O-Ru",
"density": 4.939095335518074,
"density_atomic": 0.08643577357182479,
"volume": 57.84641929357169,
"volume_molar": 6.967185588957371,
"formula_full": "Na1 Ru1 O3",
"formula_reduced": "NaRuO3",
"formula_anonymous": "ABC3",
"energy": -33.05311469,
"energy_per_atom": -6.610622938000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.99211469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.226000Z",
"spacegroup": 221
}
]
}