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{
"id": "mp-1208959",
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{
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{
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{
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{
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"structure_string": "Nb12 N4\n1.0\n5.440168 0.000000 0.000000\n0.000000 5.300400 0.000000\n0.000000 4.626046 8.713607\nNb N\n12 4\ndirect\n0.942249 0.310233 0.862368 Nb\n0.057751 0.310233 0.362368 Nb\n0.442404 0.218791 0.894282 Nb\n0.557596 0.218791 0.394282 Nb\n0.158843 0.666030 0.007692 Nb\n0.841157 0.666030 0.507692 Nb\n0.324173 0.403485 0.595597 Nb\n0.675827 0.403485 0.095597 Nb\n0.811218 0.953889 0.707401 Nb\n0.188782 0.953889 0.207401 Nb\n0.306419 0.828497 0.677946 Nb\n0.693581 0.828497 0.177946 Nb\n0.160131 0.047542 0.795772 N\n0.839869 0.047542 0.295772 N\n0.367785 0.571537 0.208946 N\n0.632215 0.571537 0.708946 N\n",
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{
"id": "mp-1205815",
"created_at": "2022-09-04T14:45:05.779732Z",
"structure_string": "Eu2 H6 Ir1\n1.0\n0.000000 3.776406 3.776406\n3.776406 0.000000 3.776406\n3.776406 3.776406 0.000000\nEu H Ir\n2 6 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.771619 0.228381 0.228381 H\n0.228381 0.771619 0.771619 H\n0.228381 0.771619 0.228381 H\n0.771619 0.228381 0.771619 H\n0.228381 0.228381 0.771619 H\n0.771619 0.771619 0.228381 H\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Eu2 H6 Ir1",
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{
"id": "mp-1174842",
"created_at": "2022-09-04T14:45:05.808003Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.445683 16.988707 0.000000\n-1.445683 16.988707 0.000000\n0.000000 0.303416 5.179915\nLi Mn Co O\n8 2 4 14\ndirect\n0.502291 0.502291 0.496533 Li\n0.929882 0.929882 0.366001 Li\n0.360260 0.360260 0.219565 Li\n0.784396 0.784396 0.071183 Li\n0.210282 0.210282 0.930525 Li\n0.074707 0.074707 0.651649 Li\n0.641099 0.641099 0.772810 Li\n0.570108 0.570108 0.149332 Li\n0.001718 0.001718 0.007235 Mn\n0.286275 0.286275 0.567335 Mn\n0.428036 0.428036 0.864248 Co\n0.858488 0.858488 0.719971 Co\n0.711811 0.711811 0.424700 Co\n0.137833 0.137833 0.262292 Co\n0.530798 0.530798 0.838254 O\n0.963041 0.963041 0.710431 O\n0.391988 0.391988 0.561912 O\n0.817096 0.817096 0.402721 O\n0.250880 0.250880 0.281039 O\n0.109405 0.109405 0.966912 O\n0.678311 0.678311 0.125796 O\n0.467176 0.467176 0.155097 O\n0.894118 0.894118 0.039353 O\n0.321101 0.321101 0.852889 O\n0.755166 0.755166 0.729138 O\n0.183071 0.183071 0.591611 O\n0.031362 0.031362 0.290102 O\n0.609301 0.609301 0.451365 O\n",
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{
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"structure_string": "Pr4 Al4 Pt4\n1.0\n4.520699 0.000000 0.000000\n0.000000 7.225066 0.000000\n0.000000 0.000000 7.901130\nPr Al Pt\n4 4 4\ndirect\n0.250000 0.528174 0.817566 Pr\n0.250000 0.028174 0.682434 Pr\n0.750000 0.971826 0.317566 Pr\n0.750000 0.471826 0.182434 Pr\n0.250000 0.146295 0.067137 Al\n0.750000 0.353705 0.567137 Al\n0.250000 0.646295 0.432863 Al\n0.750000 0.853705 0.932863 Al\n0.250000 0.785333 0.110757 Pt\n0.250000 0.285333 0.389243 Pt\n0.750000 0.714667 0.610757 Pt\n0.750000 0.214667 0.889243 Pt\n",
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{
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{
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"structure_string": "Li1\n1.0\n-1.713409 1.713409 1.713409\n1.713409 -1.713409 1.713409\n1.713409 1.713409 -1.713409\nLi\n1\ndirect\n0.000000 0.000000 0.000000 Li\n",
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{
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"structure_string": "Ba2 Mn6 P6 O24\n1.0\n-3.405380 5.261930 7.095328\n3.405380 -5.261930 7.095328\n3.405380 5.261930 -7.095328\nBa Mn P O\n2 6 6 24\ndirect\n0.750000 0.865542 0.115542 Ba\n0.250000 0.134458 0.884458 Ba\n0.618212 0.618212 0.500000 Mn\n0.881788 0.381788 0.000000 Mn\n0.118212 0.618212 0.000000 Mn\n0.381788 0.381788 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.750000 0.352943 0.602943 P\n0.250000 0.647057 0.397057 P\n0.821059 0.821059 0.500000 P\n0.678941 0.178941 0.000000 P\n0.321059 0.821059 0.000000 P\n0.178941 0.178941 0.500000 P\n0.660338 0.137199 0.476861 O\n0.339662 0.862801 0.523139 O\n0.160338 0.683477 0.523139 O\n0.839662 0.316523 0.476861 O\n0.631634 0.493922 0.625556 O\n0.131634 0.506078 0.137713 O\n0.368366 0.506078 0.374444 O\n0.868366 0.493922 0.862287 O\n0.919584 0.058012 0.717006 O\n0.658995 0.941988 0.861573 O\n0.419584 0.702578 0.861573 O\n0.158995 0.297422 0.717006 O\n0.080416 0.941988 0.282994 O\n0.341005 0.058012 0.138427 O\n0.580416 0.297422 0.138427 O\n0.841005 0.702578 0.282994 O\n0.637271 0.797944 0.437897 O\n0.639953 0.202056 0.839327 O\n0.137271 0.699374 0.839327 O\n0.139953 0.300626 0.437897 O\n0.362729 0.202056 0.562103 O\n0.360047 0.797944 0.160673 O\n0.862729 0.300626 0.160673 O\n0.860047 0.699374 0.562103 O\n",
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"spacegroup": 74
},
{
"id": "mp-1188639",
"created_at": "2022-09-04T14:45:07.632585Z",
"structure_string": "Li4 S2 O10\n1.0\n4.937333 0.000000 0.000000\n0.000000 5.507050 0.000000\n0.000000 2.381798 7.907886\nLi S O\n4 2 10\ndirect\n0.502619 0.304109 0.006565 Li\n0.002619 0.695891 0.993435 Li\n0.510713 0.549453 0.605492 Li\n0.010713 0.450547 0.394508 Li\n0.999220 0.293465 0.791160 S\n0.499220 0.706535 0.208840 S\n0.931653 0.021411 0.828129 O\n0.431653 0.978589 0.171871 O\n0.888673 0.434466 0.621454 O\n0.388673 0.565534 0.378546 O\n0.874928 0.399451 0.921399 O\n0.374928 0.600549 0.078601 O\n0.297971 0.331924 0.790939 O\n0.797971 0.668076 0.209061 O\n0.532023 0.922282 0.604499 O\n0.032023 0.077718 0.395501 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"S",
"O"
],
"chemical_system": "Li-O-S",
"density": 1.945291713297217,
"density_atomic": 0.07441288522381882,
"volume": 215.01652505309065,
"volume_molar": 8.092873622473615,
"formula_full": "Li4 S2 O10",
"formula_reduced": "Li2SO5",
"formula_anonymous": "AB2C5",
"energy": -93.20597545,
"energy_per_atom": -5.825373465625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.33597545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.882000Z",
"spacegroup": 4
}
]
}