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{
"id": "mp-849299",
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"structure_string": "Na12 Mn4 O12\n1.0\n0.000003 0.000002 4.362028\n9.711917 -0.000078 0.000007\n-0.000078 9.712930 0.000005\nNa Mn O\n12 4 12\ndirect\n0.500000 0.160360 0.839666 Na\n0.000011 0.339648 0.339662 Na\n0.000006 0.660330 0.660361 Na\n0.500003 0.839666 0.160361 Na\n0.000002 0.117827 0.633836 Na\n0.500002 0.133779 0.382214 Na\n0.000000 0.366245 0.882222 Na\n0.500002 0.382184 0.133811 Na\n0.500000 0.617804 0.866198 Na\n0.000003 0.633756 0.117814 Na\n0.499999 0.866244 0.617800 Na\n0.000011 0.882199 0.366205 Na\n0.500010 0.609520 0.390365 Mn\n0.999999 0.890463 0.890381 Mn\n0.999957 0.109666 0.109735 Mn\n0.500009 0.390366 0.609729 Mn\n0.999983 0.093910 0.906000 O\n0.500015 0.406088 0.406015 O\n0.500011 0.594017 0.593937 O\n0.999986 0.905981 0.093914 O\n0.999986 0.104871 0.304262 O\n0.500003 0.195642 0.604865 O\n0.999986 0.304348 0.104861 O\n0.500002 0.395130 0.804267 O\n0.500006 0.604917 0.195665 O\n0.999997 0.695547 0.895129 O\n0.500012 0.804454 0.395136 O\n0.999996 0.895077 0.695635 O\n",
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{
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{
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"structure_string": "Mg1 Pd1 F6\n1.0\n4.798651 -2.553356 0.000000\n4.798651 2.553356 0.000000\n3.440013 0.000000 4.208679\nMg Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Pd\n0.111120 0.378455 0.757871 F\n0.757871 0.111120 0.378455 F\n0.621545 0.242129 0.888880 F\n0.242129 0.888880 0.621545 F\n0.888880 0.621545 0.242129 F\n0.378455 0.757871 0.111120 F\n",
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{
"id": "mp-1206083",
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"structure_string": "Cr3 Fe3 As3\n1.0\n0.000000 0.000000 -3.683951\n-3.034663 -5.256191 0.000000\n-3.034663 5.256191 0.000000\nCr Fe As\n3 3 3\ndirect\n0.000000 0.412572 0.412572 Cr\n0.000000 0.000000 0.587428 Cr\n0.000000 0.587428 0.000000 Cr\n0.500000 0.753454 0.753454 Fe\n0.500000 0.000000 0.246546 Fe\n0.500000 0.246546 0.000000 Fe\n0.500000 0.666667 0.333333 As\n0.500000 0.333333 0.666667 As\n0.000000 0.000000 0.000000 As\n",
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{
"id": "mp-863402",
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"structure_string": "Ti1 Co3 P4 O16\n1.0\n5.954594 0.000000 0.000000\n0.000000 4.902292 0.000000\n0.000000 0.025602 9.858712\nTi Co P O\n1 3 4 16\ndirect\n0.500000 0.966206 0.727045 Ti\n0.000000 0.027927 0.270261 Co\n0.000000 0.469524 0.771635 Co\n0.500000 0.534261 0.230916 Co\n0.500000 0.089547 0.399462 P\n0.500000 0.394883 0.903889 P\n0.000000 0.587718 0.100270 P\n0.000000 0.932797 0.594905 P\n0.500000 0.141089 0.555248 O\n0.297140 0.238064 0.332137 O\n0.702860 0.238064 0.332137 O\n0.000000 0.237914 0.612783 O\n0.000000 0.276109 0.127647 O\n0.302642 0.241963 0.830423 O\n0.697358 0.241963 0.830423 O\n0.500000 0.354795 0.057542 O\n0.000000 0.641374 0.949022 O\n0.796538 0.734166 0.171742 O\n0.203462 0.734166 0.171742 O\n0.500000 0.700376 0.868144 O\n0.500000 0.778047 0.378236 O\n0.793119 0.792493 0.670315 O\n0.206881 0.792493 0.670315 O\n0.000000 0.854059 0.443761 O\n",
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"formula_full": "Ti1 Co3 P4 O16",
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{
"id": "mp-1520930",
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"structure_string": "Eu2 Zr1 Cr1 O6\n1.0\n-0.000000 -4.031167 -4.031167\n4.031167 0.000000 -4.031167\n4.031167 -4.031167 -0.000000\nEu Zr Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Cr\n0.756787 0.243213 0.243213 O\n0.243213 0.756787 0.756787 O\n0.756787 0.243213 0.756787 O\n0.243213 0.756787 0.243213 O\n0.756787 0.756787 0.243213 O\n0.243213 0.243213 0.756787 O\n",
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{
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{
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{
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"id": "mp-1026585",
"created_at": "2022-09-04T14:41:32.161333Z",
"structure_string": "Mg14 Sn1 W1\n1.0\n6.267226 0.000000 -0.000000\n-3.133613 5.427576 0.000000\n-0.000000 0.000000 10.197232\nMg Sn W\n14 1 1\ndirect\n0.167018 0.833508 0.125000 Mg\n0.166351 0.833175 0.625000 Mg\n0.666492 0.332982 0.125000 Mg\n0.666825 0.333649 0.625000 Mg\n0.666492 0.833508 0.125000 Mg\n0.666825 0.833175 0.625000 Mg\n0.327691 0.172309 0.385573 Mg\n0.327691 0.172309 0.864427 Mg\n0.327691 0.655383 0.385573 Mg\n0.327691 0.655383 0.864427 Mg\n0.844617 0.172309 0.385573 Mg\n0.844617 0.172309 0.864427 Mg\n0.833333 0.666667 0.376412 Mg\n0.833333 0.666667 0.873588 Mg\n0.166667 0.333333 0.125000 Sn\n0.166667 0.333333 0.625000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"W"
],
"chemical_system": "Mg-Sn-W",
"density": 3.077335936368903,
"density_atomic": 0.04612712779571078,
"volume": 346.86746746646105,
"volume_molar": 13.055529463423431,
"formula_full": "Mg14 Sn1 W1",
"formula_reduced": "Mg14SnW",
"formula_anonymous": "ABC14",
"energy": -37.65183858,
"energy_per_atom": -2.35323991125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.65183858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8697317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.186000Z",
"spacegroup": 187
}
]
}