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{
"id": "mp-1216941",
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"structure_string": "U2 Mn1 Fe1 Se6\n1.0\n3.891322 0.000000 0.000000\n1.945661 5.985266 -0.010593\n0.000000 -0.013663 9.343280\nU Mn Fe Se\n2 1 1 6\ndirect\n0.737223 0.525555 0.255969 U\n0.262777 0.474445 0.744031 U\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Fe\n0.144241 0.711518 0.053551 Se\n0.855759 0.288482 0.946449 Se\n0.136558 0.726884 0.449391 Se\n0.863442 0.273116 0.550609 Se\n0.416698 0.166604 0.252653 Se\n0.583302 0.833396 0.747347 Se\n",
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{
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"formula_full": "Ac16 S24",
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"spacegroup": 122
},
{
"id": "mp-1035031",
"created_at": "2022-09-04T14:46:59.058277Z",
"structure_string": "Mg14 Cr1 Co1 O16\n1.0\n8.521474 0.000000 0.000000\n0.000000 8.546698 0.000000\n0.000000 0.000000 4.269844\nMg Cr Co O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244720 0.500000 Mg\n0.000000 0.755280 0.500000 Mg\n0.500000 0.248795 0.500000 Mg\n0.500000 0.751205 0.500000 Mg\n0.247867 0.000000 0.500000 Mg\n0.250625 0.500000 0.500000 Mg\n0.752133 0.000000 0.500000 Mg\n0.749375 0.500000 0.500000 Mg\n0.248936 0.245919 0.000000 Mg\n0.248936 0.754081 0.000000 Mg\n0.751064 0.245919 0.000000 Mg\n0.751064 0.754081 0.000000 Mg\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Co\n0.258033 0.000000 0.000000 O\n0.246951 0.500000 0.000000 O\n0.741967 0.000000 0.000000 O\n0.753049 0.500000 0.000000 O\n0.249052 0.250627 0.500000 O\n0.249052 0.749373 0.500000 O\n0.750948 0.250627 0.500000 O\n0.750948 0.749373 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.261627 0.000000 O\n0.000000 0.738373 0.000000 O\n0.500000 0.252918 0.000000 O\n0.500000 0.747082 0.000000 O\n",
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"volume": 310.9747231129703,
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"formula_full": "Mg14 Cr1 Co1 O16",
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"formula_anonymous": "ABC14D16",
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{
"id": "mp-761183",
"created_at": "2022-09-04T14:46:59.061261Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.627024 0.000000 0.000000\n0.000000 5.110811 0.000000\n0.000000 0.000000 11.359296\nLi Mn F\n4 4 16\ndirect\n0.000000 0.250000 0.058238 Li\n0.000000 0.750000 0.941762 Li\n0.500000 0.250000 0.558238 Li\n0.500000 0.750000 0.441762 Li\n0.000000 0.250000 0.322250 Mn\n0.000000 0.750000 0.677750 Mn\n0.500000 0.250000 0.822250 Mn\n0.500000 0.750000 0.177750 Mn\n0.219312 0.405986 0.197323 F\n0.219312 0.905986 0.802677 F\n0.256789 0.901531 0.064687 F\n0.256789 0.401531 0.935313 F\n0.243211 0.901531 0.564687 F\n0.243211 0.401531 0.435313 F\n0.280688 0.905986 0.302677 F\n0.280688 0.405986 0.697323 F\n0.719312 0.094014 0.697323 F\n0.719312 0.594014 0.302677 F\n0.756789 0.098469 0.435313 F\n0.756789 0.598469 0.564687 F\n0.743211 0.598469 0.064687 F\n0.743211 0.098469 0.935313 F\n0.780688 0.094014 0.197323 F\n0.780688 0.594014 0.802677 F\n",
"nsites": 24,
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"volume": 268.6228728944409,
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"formula_full": "Li4 Mn4 F16",
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{
"id": "mp-1176709",
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"structure_string": "Li4 Fe4 F12\n1.0\n6.132567 0.000000 0.000000\n0.000000 6.132567 0.000000\n0.000000 0.000000 6.132567\nLi Fe F\n4 4 12\ndirect\n0.878304 0.878304 0.878304 Li\n0.121696 0.378304 0.621696 Li\n0.621696 0.121696 0.378304 Li\n0.378304 0.621696 0.121696 Li\n0.161587 0.161587 0.161587 Fe\n0.338413 0.838413 0.661587 Fe\n0.661587 0.338413 0.838413 Fe\n0.838413 0.661587 0.338413 Fe\n0.013344 0.734913 0.620154 F\n0.265087 0.120154 0.486656 F\n0.120154 0.486656 0.265087 F\n0.379846 0.513344 0.765087 F\n0.234913 0.879846 0.986656 F\n0.486656 0.265087 0.120154 F\n0.513344 0.765087 0.379846 F\n0.765087 0.379846 0.513344 F\n0.620154 0.013344 0.734913 F\n0.879846 0.986656 0.234913 F\n0.734913 0.620154 0.013344 F\n0.986656 0.234913 0.879846 F\n",
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"formula_full": "Li4 Fe4 F12",
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{
"id": "mp-1183325",
"created_at": "2022-09-04T14:46:59.067763Z",
"structure_string": "Ba2 V2 O5\n1.0\n8.364763 -0.000003 -0.000012\n-0.000001 4.034751 0.000005\n-0.000006 0.000005 4.034763\nBa V O\n2 2 5\ndirect\n0.999999 0.999999 0.000000 Ba\n0.500004 0.999999 0.000000 Ba\n0.260850 0.500008 0.499994 V\n0.739163 0.499999 0.500004 V\n0.227474 0.500000 0.000006 O\n0.772529 0.500001 0.000000 O\n0.499981 0.500000 0.499999 O\n0.227473 0.000000 0.500001 O\n0.772529 0.999998 0.500002 O\n",
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{
"id": "mp-1233597",
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"structure_string": "Mg1 Mn6 O5 F7\n1.0\n-4.784006 4.697791 3.046672\n0.209795 4.978956 -3.167291\n-5.159748 -0.242539 -3.227764\nMg Mn O F\n1 6 5 7\ndirect\n0.665056 0.334107 0.814603 Mg\n0.861876 0.726721 0.616684 Mn\n0.674856 0.322101 0.323365 Mn\n0.332156 0.696362 0.643710 Mn\n0.157170 0.288924 0.341245 Mn\n0.512567 0.916765 0.089201 Mn\n0.004277 0.981488 0.015804 Mn\n0.628748 0.570465 0.528986 O\n0.958285 0.195143 0.243333 O\n0.710836 0.095527 0.099141 O\n0.048846 0.788018 0.775614 O\n0.322497 0.956345 0.394793 O\n0.657515 0.057741 0.676450 F\n0.370346 0.412299 0.919206 F\n0.296853 0.927706 0.922778 F\n0.377307 0.413391 0.404694 F\n0.673378 0.591555 0.982410 F\n0.959565 0.324326 0.693923 F\n0.028604 0.661435 0.284892 F\n",
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{
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{
"id": "mp-1104783",
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"structure_string": "Mn2 Al4 S8\n1.0\n0.000000 5.079095 5.079095\n5.079095 0.000000 5.079095\n5.079095 5.079095 0.000000\nMn Al S\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.843193 0.385602 0.385602 S\n0.385602 0.843193 0.385602 S\n0.385602 0.385602 0.843193 S\n0.385602 0.385602 0.385602 S\n0.406807 0.864398 0.864398 S\n0.864398 0.406807 0.864398 S\n0.864398 0.864398 0.406807 S\n0.864398 0.864398 0.864398 S\n",
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{
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"structure_string": "Si2 O4\n1.0\n-2.364626 2.881011 3.125430\n2.364626 -2.881011 3.125430\n2.364626 2.881011 -3.125430\nSi O\n2 4\ndirect\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.985331 0.632577 0.352754 O\n0.720177 0.867423 0.852754 O\n0.279823 0.132577 0.147246 O\n0.014669 0.367423 0.647246 O\n",
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"id": "mp-1036800",
"created_at": "2022-09-04T14:46:59.077106Z",
"structure_string": "Mg30 Ti1 V1 O32\n1.0\n8.553153 0.000000 0.000000\n0.000000 8.553153 0.000000\n0.000000 0.000000 8.533866\nMg Ti V O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252267 0.000000 0.249507 Mg\n0.252267 0.000000 0.750493 Mg\n0.747733 0.000000 0.249507 Mg\n0.747733 0.000000 0.750493 Mg\n0.250212 0.500000 0.250034 Mg\n0.250212 0.500000 0.749966 Mg\n0.749788 0.500000 0.250034 Mg\n0.749788 0.500000 0.749966 Mg\n0.000000 0.252267 0.249507 Mg\n0.000000 0.252267 0.750493 Mg\n0.500000 0.250212 0.250034 Mg\n0.500000 0.250212 0.749966 Mg\n0.000000 0.747733 0.249507 Mg\n0.000000 0.747733 0.750493 Mg\n0.500000 0.749788 0.250034 Mg\n0.500000 0.749788 0.749966 Mg\n0.250567 0.250567 0.000000 Mg\n0.250407 0.250407 0.500000 Mg\n0.749433 0.250567 0.000000 Mg\n0.749593 0.250407 0.500000 Mg\n0.250567 0.749433 0.000000 Mg\n0.250407 0.749593 0.500000 Mg\n0.749433 0.749433 0.000000 Mg\n0.749593 0.749593 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 V\n0.000000 0.254715 0.000000 O\n0.000000 0.256807 0.500000 O\n0.500000 0.250256 0.000000 O\n0.500000 0.250776 0.500000 O\n0.000000 0.745285 0.000000 O\n0.000000 0.743193 0.500000 O\n0.500000 0.749744 0.000000 O\n0.500000 0.749224 0.500000 O\n0.249521 0.249521 0.249844 O\n0.249521 0.249521 0.750156 O\n0.750479 0.249521 0.249844 O\n0.750479 0.249521 0.750156 O\n0.249521 0.750479 0.249844 O\n0.249521 0.750479 0.750156 O\n0.750479 0.750479 0.249844 O\n0.750479 0.750479 0.750156 O\n0.000000 0.000000 0.252399 O\n0.000000 0.000000 0.747601 O\n0.500000 0.000000 0.249401 O\n0.500000 0.000000 0.750599 O\n0.000000 0.500000 0.249401 O\n0.000000 0.500000 0.750599 O\n0.500000 0.500000 0.249788 O\n0.500000 0.500000 0.750212 O\n0.254715 0.000000 0.000000 O\n0.256807 0.000000 0.500000 O\n0.745285 0.000000 0.000000 O\n0.743193 0.000000 0.500000 O\n0.250256 0.500000 0.000000 O\n0.250776 0.500000 0.500000 O\n0.749744 0.500000 0.000000 O\n0.749224 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"V",
"O"
],
"chemical_system": "Mg-O-Ti-V",
"density": 3.563985444043748,
"density_atomic": 0.10251364439826023,
"volume": 624.307138583068,
"volume_molar": 5.874477290656348,
"formula_full": "Mg30 Ti1 V1 O32",
"formula_reduced": "Mg30TiVO32",
"formula_anonymous": "ABC30D32",
"energy": -414.51770026,
"energy_per_atom": -6.4768390665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.83370026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9710243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.288000Z",
"spacegroup": 123
},
{
"id": "mp-1194660",
"created_at": "2022-09-04T14:46:59.077419Z",
"structure_string": "K22 Cd4 Sb10\n1.0\n10.050016 0.000000 0.000000\n-3.675074 11.572811 0.000000\n-1.625428 -3.713329 12.345209\nK Cd Sb\n22 4 10\ndirect\n0.857832 0.574041 0.962889 K\n0.142168 0.425959 0.037111 K\n0.304885 0.893853 0.776314 K\n0.695115 0.106147 0.223686 K\n0.633374 0.166255 0.530774 K\n0.366626 0.833745 0.469226 K\n0.634786 0.673945 0.560567 K\n0.365214 0.326055 0.439433 K\n0.203370 0.557715 0.571293 K\n0.796630 0.442285 0.428707 K\n0.049766 0.705845 0.269193 K\n0.950234 0.294155 0.730807 K\n0.202594 0.078906 0.570566 K\n0.797406 0.921094 0.429434 K\n0.876245 0.094735 0.983044 K\n0.123755 0.905265 0.016956 K\n0.586751 0.227086 0.863952 K\n0.413249 0.772914 0.136048 K\n0.392441 0.247497 0.140640 K\n0.607559 0.752503 0.859360 K\n0.349544 0.411879 0.790194 K\n0.650456 0.588121 0.209806 K\n0.946210 0.958735 0.718629 Cd\n0.053790 0.041265 0.281371 Cd\n0.946140 0.624168 0.715224 Cd\n0.053860 0.375832 0.284776 Cd\n0.000960 0.765210 0.555348 Sb\n0.999040 0.234790 0.444652 Sb\n0.660850 0.456281 0.692329 Sb\n0.339150 0.543719 0.307671 Sb\n0.662936 0.973041 0.699761 Sb\n0.337064 0.026959 0.300239 Sb\n0.191961 0.147855 0.865563 Sb\n0.808039 0.852145 0.134437 Sb\n0.189711 0.631353 0.865030 Sb\n0.810289 0.368647 0.134970 Sb\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Cd",
"Sb"
],
"chemical_system": "Cd-K-Sb",
"density": 2.922941693727835,
"density_atomic": 0.025072546201448314,
"volume": 1435.833429550943,
"volume_molar": 24.018863946303675,
"formula_full": "K22 Cd4 Sb10",
"formula_reduced": "K11Cd2Sb5",
"formula_anonymous": "A2B5C11",
"energy": -86.89304468,
"energy_per_atom": -2.4136956855555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.97304468,
"band_gap": 0.5584,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.427000Z",
"spacegroup": 2
}
]
}