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{
"id": "mp-1246223",
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"structure_string": "Mn6 Co2 N6\n1.0\n6.285292 -0.543424 0.000000\n-3.622104 6.253989 0.000000\n0.000000 0.000000 3.863097\nMn Co N\n6 2 6\ndirect\n0.811152 0.682417 0.250000 Mn\n0.810072 0.128318 0.250000 Mn\n0.357139 0.178797 0.250000 Mn\n0.188848 0.317583 0.750000 Mn\n0.189928 0.871682 0.750000 Mn\n0.642861 0.821203 0.750000 Mn\n0.775859 0.388176 0.750000 Co\n0.224141 0.611824 0.250000 Co\n0.813197 0.661401 0.750000 N\n0.811411 0.151213 0.750000 N\n0.411637 0.206322 0.750000 N\n0.186803 0.338599 0.250000 N\n0.188589 0.848787 0.250000 N\n0.588363 0.793678 0.250000 N\n",
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{
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{
"id": "mp-1210575",
"created_at": "2022-09-04T14:43:10.687639Z",
"structure_string": "Mg1 Ag1 F3\n1.0\n4.399469 0.000000 0.000000\n0.000000 4.399469 0.000000\n0.000000 0.000000 4.399469\nMg Ag F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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"spacegroup": 221
},
{
"id": "mp-1187839",
"created_at": "2022-09-04T14:43:11.386352Z",
"structure_string": "Tm2 Pu6\n1.0\n3.427441 -5.936502 0.000000\n3.427441 5.936502 0.000000\n0.000000 0.000000 5.544525\nTm Pu\n2 6\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.164087 0.328173 0.250000 Pu\n0.671827 0.835913 0.250000 Pu\n0.164087 0.835913 0.250000 Pu\n0.835913 0.671827 0.750000 Pu\n0.328173 0.164087 0.750000 Pu\n0.835913 0.164087 0.750000 Pu\n",
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"formula_full": "Tm2 Pu6",
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{
"id": "mp-1216936",
"created_at": "2022-09-04T14:43:10.670949Z",
"structure_string": "U4 Te1 Se7\n1.0\n4.170615 0.000000 0.000000\n0.000000 7.613506 0.000000\n0.000000 0.069483 9.156242\nU Te Se\n4 1 7\ndirect\n0.500000 0.764263 0.139771 U\n0.500000 0.255547 0.369840 U\n0.000000 0.222464 0.865295 U\n0.000000 0.753057 0.621929 U\n0.500000 0.535717 0.836960 Te\n0.500000 0.638073 0.432593 Se\n0.500000 0.144151 0.070365 Se\n0.000000 0.359435 0.568019 Se\n0.000000 0.853150 0.932215 Se\n0.500000 0.030719 0.664293 Se\n0.000000 0.471892 0.163723 Se\n0.000000 0.971531 0.334998 Se\n",
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"density": 9.323588715795536,
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"volume": 290.7381735251586,
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"formula_full": "U4 Te1 Se7",
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"updated_at": "2021-11-28T01:36:01.097000Z",
"spacegroup": 6
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{
"id": "mp-1096696",
"created_at": "2022-09-04T14:43:10.681260Z",
"structure_string": "Y2 Pt1 Rh1\n1.0\n-5.078082 5.928439 8.384315\n5.078082 -5.928439 8.384315\n5.078082 5.928439 -8.384315\nY Pt Rh\n2 1 1\ndirect\n0.000000 0.242769 0.242769 Y\n0.000000 0.757231 0.757231 Y\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
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"volume": 1009.6425450316083,
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"formula_full": "Y2 Pt1 Rh1",
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{
"id": "mp-985551",
"created_at": "2022-09-04T14:43:10.731917Z",
"structure_string": "Ce1 Y3\n1.0\n-2.511085 2.511085 4.983969\n2.511085 -2.511085 4.983969\n2.511085 2.511085 -4.983969\nCe Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n",
"nsites": 4,
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"density": 5.374124291901422,
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"volume": 125.70662059242083,
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"formula_full": "Ce1 Y3",
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"energy": -24.96421583,
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{
"id": "mp-1207647",
"created_at": "2022-09-04T14:43:10.701302Z",
"structure_string": "Zn8 Hg8 H12 Se8 O40\n1.0\n6.401928 0.000000 0.000000\n0.000000 11.678837 0.000000\n0.000000 0.000000 14.583513\nZn Hg H Se O\n8 8 12 8 40\ndirect\n0.504710 0.151129 0.144522 Zn\n0.495290 0.848871 0.855478 Zn\n0.495290 0.848871 0.644522 Zn\n0.495290 0.651129 0.355478 Zn\n0.504710 0.151129 0.355478 Zn\n0.504710 0.348871 0.644522 Zn\n0.504710 0.348871 0.855478 Zn\n0.495290 0.651129 0.144522 Zn\n0.009380 0.148401 0.250000 Hg\n0.990620 0.851599 0.750000 Hg\n0.990620 0.648401 0.250000 Hg\n0.009380 0.351599 0.750000 Hg\n0.690379 0.401144 0.250000 Hg\n0.309621 0.598856 0.750000 Hg\n0.309621 0.901144 0.250000 Hg\n0.690379 0.098856 0.750000 Hg\n0.094531 0.800459 0.035308 H\n0.905469 0.199541 0.964692 H\n0.905469 0.199541 0.535308 H\n0.905469 0.300459 0.464692 H\n0.094531 0.800459 0.464692 H\n0.094531 0.699541 0.535308 H\n0.094531 0.699541 0.964692 H\n0.905469 0.300459 0.035308 H\n0.806543 0.250000 0.000000 H\n0.193457 0.750000 0.000000 H\n0.193457 0.750000 0.500000 H\n0.806543 0.250000 0.500000 H\n0.246506 0.405721 0.067140 Se\n0.753494 0.594279 0.932860 Se\n0.753494 0.594279 0.567140 Se\n0.753494 0.905721 0.432860 Se\n0.246506 0.405721 0.432860 Se\n0.246506 0.094279 0.567140 Se\n0.246506 0.094279 0.932860 Se\n0.753494 0.905721 0.067140 Se\n0.325606 0.087432 0.250000 O\n0.674394 0.912568 0.750000 O\n0.674394 0.587432 0.250000 O\n0.325606 0.412568 0.750000 O\n0.415651 0.324010 0.128695 O\n0.584349 0.675990 0.871305 O\n0.584349 0.675990 0.628695 O\n0.584349 0.824010 0.371305 O\n0.415651 0.324010 0.371305 O\n0.415651 0.175990 0.628695 O\n0.415651 0.175990 0.871305 O\n0.584349 0.824010 0.128695 O\n0.698922 0.214244 0.250000 O\n0.301078 0.785756 0.750000 O\n0.301078 0.714244 0.250000 O\n0.698922 0.285756 0.750000 O\n0.995904 0.362118 0.090248 O\n0.004096 0.637882 0.909752 O\n0.004096 0.637882 0.590248 O\n0.004096 0.862118 0.409752 O\n0.995904 0.362118 0.409752 O\n0.995904 0.137882 0.590248 O\n0.995904 0.137882 0.909752 O\n0.004096 0.862118 0.090248 O\n0.256545 0.540160 0.109078 O\n0.743455 0.459840 0.890922 O\n0.743455 0.459840 0.609078 O\n0.743455 0.040160 0.390922 O\n0.256545 0.540160 0.390922 O\n0.256545 0.959840 0.609078 O\n0.256545 0.959840 0.890922 O\n0.743455 0.040160 0.109078 O\n0.287345 0.101747 0.046310 O\n0.712655 0.898253 0.953690 O\n0.712655 0.898253 0.546310 O\n0.712655 0.601747 0.453690 O\n0.287345 0.101747 0.453690 O\n0.287345 0.398253 0.546310 O\n0.287345 0.398253 0.953690 O\n0.712655 0.601747 0.046310 O\n",
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"formula_full": "Zn8 Hg8 H12 Se8 O40",
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{
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"structure_string": "Ba2 Fe2 S2\n1.0\n3.821574 0.000000 0.000000\n0.000000 3.821574 0.000000\n0.000000 0.000000 9.759664\nBa Fe S\n2 2 2\ndirect\n0.500000 0.000000 0.210574 Ba\n0.000000 0.500000 0.789426 Ba\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.619565 S\n0.000000 0.500000 0.380435 S\n",
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{
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"structure_string": "Mn1 Co1 Se1\n1.0\n0.000000 2.813644 2.813644\n2.813644 0.000000 2.813644\n2.813644 2.813644 0.000000\nMn Co Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Se\n",
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{
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"structure_string": "La1 Ce1 Ni10\n1.0\n3.969559 0.000000 0.000000\n0.000000 4.916027 0.000000\n0.000000 0.000000 8.512952\nLa Ce Ni\n1 1 10\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 Ce\n0.000000 0.500000 0.325730 Ni\n0.000000 0.000000 0.839172 Ni\n0.000000 0.000000 0.160828 Ni\n0.000000 0.500000 0.674270 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.747209 0.245008 Ni\n0.500000 0.252791 0.754992 Ni\n0.500000 0.252791 0.245008 Ni\n0.500000 0.747209 0.754992 Ni\n",
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{
"id": "mp-771896",
"created_at": "2022-09-04T14:43:10.745423Z",
"structure_string": "Li5 Mn8 Fe11 O32\n1.0\n3.026313 5.157336 0.000000\n-3.026313 5.157336 0.000000\n0.000000 4.050293 19.648347\nLi Mn Fe O\n5 8 11 32\ndirect\n0.338300 0.338300 0.965403 Li\n0.412566 0.412566 0.781699 Li\n0.163659 0.163659 0.526693 Li\n0.842593 0.842593 0.473093 Li\n0.592039 0.592039 0.226104 Li\n0.875787 0.875787 0.873699 Mn\n0.997907 0.997907 0.997002 Mn\n0.621677 0.621677 0.622475 Mn\n0.750367 0.750367 0.749952 Mn\n0.377501 0.377501 0.378107 Mn\n0.503617 0.503617 0.499842 Mn\n0.249343 0.249343 0.251112 Mn\n0.127521 0.127521 0.125629 Mn\n0.875182 0.373619 0.873431 Fe\n0.373619 0.875182 0.873431 Fe\n0.090488 0.090488 0.714632 Fe\n0.874151 0.377722 0.378470 Fe\n0.377722 0.874151 0.378470 Fe\n0.620511 0.125026 0.621734 Fe\n0.125026 0.620511 0.621734 Fe\n0.907451 0.907451 0.280457 Fe\n0.129894 0.615703 0.127702 Fe\n0.615703 0.129894 0.127702 Fe\n0.659212 0.659212 0.030617 Fe\n0.160717 0.716497 0.929848 O\n0.716497 0.160717 0.929848 O\n0.916299 0.916299 0.683396 O\n0.056495 0.056495 0.819367 O\n0.164382 0.164382 0.935443 O\n0.441127 0.441127 0.676514 O\n0.692118 0.692118 0.931950 O\n0.584116 0.584116 0.814125 O\n0.774389 0.343723 0.563570 O\n0.031624 0.587949 0.818825 O\n0.343723 0.774389 0.563570 O\n0.587949 0.031624 0.818825 O\n0.906744 0.464724 0.680499 O\n0.464724 0.906744 0.680499 O\n0.674776 0.674776 0.437120 O\n0.803150 0.803150 0.572150 O\n0.197090 0.197090 0.427289 O\n0.332008 0.332008 0.561927 O\n0.526173 0.083889 0.310776 O\n0.083889 0.526173 0.310776 O\n0.420193 0.974536 0.190812 O\n0.672847 0.226747 0.442567 O\n0.226747 0.672847 0.442567 O\n0.974536 0.420193 0.190812 O\n0.420490 0.420490 0.187701 O\n0.305710 0.305710 0.072967 O\n0.556052 0.556052 0.325750 O\n0.944832 0.944832 0.175070 O\n0.824516 0.824516 0.063682 O\n0.078938 0.078938 0.315632 O\n0.301324 0.813960 0.063467 O\n0.813960 0.301324 0.063467 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.333167369136199,
"density_atomic": 0.09130461760640854,
"volume": 613.3315211000834,
"volume_molar": 6.595658486802879,
"formula_full": "Li5 Mn8 Fe11 O32",
"formula_reduced": "Li5Mn8Fe11O32",
"formula_anonymous": "A5B8C11D32",
"energy": -438.73686561,
"energy_per_atom": -7.834586885892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.59286561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 81.1368042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.523000Z",
"spacegroup": 8
}
]
}