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"results": [
{
"id": "mp-866031",
"created_at": "2022-09-04T14:39:41.074277Z",
"structure_string": "Al2 Fe1 Ir1\n1.0\n0.000000 2.960417 2.960417\n2.960417 0.000000 2.960417\n2.960417 2.960417 0.000000\nAl Fe Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"Fe",
"Ir"
],
"chemical_system": "Al-Fe-Ir",
"density": 9.665035141862957,
"density_atomic": 0.07708525746849397,
"volume": 51.89059661161367,
"volume_molar": 7.812311922887913,
"formula_full": "Al2 Fe1 Ir1",
"formula_reduced": "Al2FeIr",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:23.851000Z",
"spacegroup": 225
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{
"id": "mp-1255429",
"created_at": "2022-09-04T14:39:37.275978Z",
"structure_string": "Ca12 Mn6 Al4 O30\n1.0\n2.788521 7.746323 0.000000\n-2.788521 7.746323 0.000000\n0.000000 5.584361 15.254482\nCa Mn Al O\n12 6 4 30\ndirect\n0.420340 0.850621 0.027310 Ca\n0.373885 0.883022 0.379363 Ca\n0.415912 0.860646 0.712283 Ca\n0.148028 0.583654 0.118597 Ca\n0.109098 0.628945 0.466026 Ca\n0.148595 0.575313 0.804460 Ca\n0.575313 0.148595 0.304460 Ca\n0.583654 0.148028 0.618597 Ca\n0.628945 0.109098 0.966026 Ca\n0.860646 0.415912 0.212283 Ca\n0.850621 0.420340 0.527310 Ca\n0.883022 0.373885 0.879363 Ca\n0.500153 0.995928 0.164159 Mn\n0.479296 0.013948 0.499525 Mn\n0.521794 0.989703 0.826858 Mn\n0.989703 0.521794 0.326858 Mn\n0.995928 0.500153 0.664159 Mn\n0.013948 0.479296 0.999525 Mn\n0.832800 0.163169 0.103641 Al\n0.827924 0.173890 0.758570 Al\n0.173890 0.827924 0.258570 Al\n0.163169 0.832800 0.603641 Al\n0.871941 0.127565 0.214427 O\n0.876173 0.124462 0.565717 O\n0.847348 0.149939 0.865925 O\n0.124462 0.876173 0.065717 O\n0.149939 0.847348 0.365925 O\n0.127565 0.871941 0.714427 O\n0.425948 0.798704 0.202527 O\n0.413168 0.791359 0.537833 O\n0.461391 0.804148 0.863290 O\n0.584830 0.192702 0.109562 O\n0.540802 0.197791 0.459561 O\n0.577828 0.212228 0.767053 O\n0.791359 0.413168 0.037833 O\n0.804148 0.461391 0.363290 O\n0.798704 0.425948 0.702527 O\n0.212228 0.577828 0.267053 O\n0.192702 0.584830 0.609562 O\n0.197791 0.540802 0.959561 O\n0.767248 0.751666 0.077901 O\n0.769643 0.774944 0.407362 O\n0.779964 0.773584 0.735398 O\n0.222544 0.223721 0.091733 O\n0.223854 0.242546 0.418786 O\n0.226431 0.245397 0.753096 O\n0.245397 0.226431 0.253096 O\n0.223721 0.222544 0.591733 O\n0.242546 0.223854 0.918786 O\n0.773584 0.779964 0.235398 O\n0.751666 0.767248 0.577901 O\n0.774944 0.769643 0.907362 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.523757578182573,
"density_atomic": 0.07890533387751567,
"volume": 659.0175523586191,
"volume_molar": 7.632108583873604,
"formula_full": "Ca12 Mn6 Al4 O30",
"formula_reduced": "Ca6Mn3Al2O15",
"formula_anonymous": "A2B3C6D15",
"energy": -388.43156581,
"energy_per_atom": -7.469837804038462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -357.81356581,
"band_gap": 0.2414999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9986745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.850000Z",
"spacegroup": 9
},
{
"id": "mp-1517289",
"created_at": "2022-09-04T14:39:39.918769Z",
"structure_string": "Sr1 Ca1 Nd1 Fe1 O6\n1.0\n0.000000 -4.023372 -4.023372\n4.023372 0.000000 -4.023372\n4.023372 -4.023372 0.000000\nSr Ca Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Fe\n0.730346 0.269654 0.269654 O\n0.269654 0.730346 0.730346 O\n0.730346 0.269654 0.730346 O\n0.269654 0.730346 0.269654 O\n0.730346 0.730346 0.269654 O\n0.269654 0.269654 0.730346 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Nd-O-Sr",
"density": 5.402445888039461,
"density_atomic": 0.07677139581232209,
"volume": 130.25684754314398,
"volume_molar": 7.844250708586733,
"formula_full": "Sr1 Ca1 Nd1 Fe1 O6",
"formula_reduced": "SrCaNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.21255488,
"energy_per_atom": -7.221255488,
"energy_above_hull": null,
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"energy_uncorrected": -65.83455488,
"band_gap": 0.7082000000000002,
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"is_magnetic": true,
"total_magnetization": 3.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.848000Z",
"spacegroup": 216
},
{
"id": "mp-1237669",
"created_at": "2022-09-04T14:39:20.522522Z",
"structure_string": "Ce3 Se6\n1.0\n-2.452593 -4.248024 0.000000\n-2.452601 4.248020 0.000000\n0.000000 0.000000 -11.788662\nCe Se\n3 6\ndirect\n0.659802 0.000312 0.999819 Ce\n0.340510 0.340198 0.333153 Ce\n0.999688 0.659490 0.666486 Ce\n0.329133 0.333381 0.081168 Se\n0.004248 0.670867 0.414502 Se\n0.666619 0.995752 0.747835 Se\n0.995827 0.667150 0.919046 Se\n0.332850 0.328676 0.585712 Se\n0.671324 0.004173 0.252379 Se\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 6.04409965883544,
"density_atomic": 0.03663827751568956,
"volume": 245.64473578611722,
"volume_molar": 16.436746398411188,
"formula_full": "Ce3 Se6",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -55.92934443,
"energy_per_atom": -6.214371603333333,
"energy_above_hull": null,
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"energy_uncorrected": -53.09734443,
"band_gap": 0.7241,
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"is_magnetic": false,
"total_magnetization": 0.0390932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.847000Z",
"spacegroup": 154
},
{
"id": "mp-1048633",
"created_at": "2022-09-04T14:39:22.765516Z",
"structure_string": "Ba2 Ca3 Tl2 V4 O12\n1.0\n-1.969287 1.969287 22.682899\n1.969287 -1.969287 22.682899\n1.969287 1.969287 -22.682899\nBa Ca Tl V O\n2 3 2 4 12\ndirect\n0.164310 0.164310 0.000000 Ba\n0.835690 0.835690 0.000000 Ba\n0.077048 0.077048 0.000000 Ca\n0.922952 0.922952 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.725493 0.725493 0.000000 Tl\n0.274507 0.274507 0.000000 Tl\n0.537229 0.537229 0.000000 V\n0.386291 0.386291 0.000000 V\n0.613709 0.613709 0.000000 V\n0.462771 0.462771 0.000000 V\n0.894120 0.394120 0.500000 O\n0.035068 0.535068 0.500000 O\n0.221415 0.221415 0.000000 O\n0.464932 0.964932 0.500000 O\n0.778585 0.778585 0.000000 O\n0.605880 0.105880 0.500000 O\n0.105880 0.605880 0.500000 O\n0.344008 0.344008 0.000000 O\n0.394120 0.894120 0.500000 O\n0.535068 0.035068 0.500000 O\n0.964932 0.464932 0.500000 O\n0.655992 0.655992 0.000000 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tl",
"V",
"O"
],
"chemical_system": "Ba-Ca-O-Tl-V",
"density": 5.660325623447044,
"density_atomic": 0.0653659018869634,
"volume": 351.86541202741563,
"volume_molar": 9.212969738280409,
"formula_full": "Ba2 Ca3 Tl2 V4 O12",
"formula_reduced": "Ba2Ca3Tl2V4O12",
"formula_anonymous": "A2B2C3D4E12",
"energy": -164.74937110000002,
"energy_per_atom": -7.16301613478261,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.847000Z",
"spacegroup": 139
},
{
"id": "mp-21216",
"created_at": "2022-09-04T14:39:09.394344Z",
"structure_string": "Al8 Fe8 O24\n1.0\n5.044116 0.000000 0.000000\n0.000000 8.669206 0.000000\n0.000000 0.000000 9.376979\nAl Fe O\n8 8 24\ndirect\n0.818233 0.836777 0.303332 Al\n0.181767 0.163223 0.803332 Al\n0.681767 0.336777 0.803332 Al\n0.318233 0.663223 0.303332 Al\n0.168772 0.845380 0.002023 Al\n0.831228 0.154620 0.502023 Al\n0.331228 0.345380 0.502023 Al\n0.668772 0.654620 0.002023 Al\n0.667761 0.970867 0.801314 Fe\n0.332239 0.029133 0.301314 Fe\n0.832239 0.470867 0.301314 Fe\n0.167761 0.529133 0.801314 Fe\n0.184255 0.850664 0.581037 Fe\n0.815745 0.149336 0.081037 Fe\n0.315745 0.350664 0.081037 Fe\n0.684255 0.649336 0.581037 Fe\n0.500361 0.825513 0.943500 O\n0.499639 0.174487 0.443500 O\n0.999639 0.325513 0.443500 O\n0.000361 0.674487 0.943500 O\n0.836153 0.831010 0.671856 O\n0.163847 0.168990 0.171856 O\n0.663847 0.331010 0.171856 O\n0.336153 0.668990 0.671856 O\n0.146218 0.834047 0.194634 O\n0.853782 0.165953 0.694634 O\n0.353782 0.334047 0.694634 O\n0.646218 0.665953 0.194634 O\n0.665553 0.992374 0.201606 O\n0.334447 0.007626 0.701606 O\n0.834447 0.492374 0.701606 O\n0.165553 0.507626 0.201606 O\n0.480639 0.820381 0.415902 O\n0.519361 0.179619 0.915902 O\n0.019361 0.320381 0.915902 O\n0.980639 0.679619 0.415902 O\n0.496908 0.510211 0.429166 O\n0.003092 0.010211 0.929166 O\n0.503092 0.489789 0.929166 O\n0.996908 0.989789 0.429166 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.238396948650082,
"density_atomic": 0.0975512097462961,
"volume": 410.0410451498143,
"volume_molar": 6.173312228174243,
"formula_full": "Al8 Fe8 O24",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
"energy": -317.39045426,
"energy_per_atom": -7.9347613565,
"energy_above_hull": null,
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"energy_uncorrected": -282.85445426,
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"updated_at": "2021-11-28T01:34:23.843000Z",
"spacegroup": 33
},
{
"id": "mp-557785",
"created_at": "2022-09-04T14:39:46.460603Z",
"structure_string": "Mn2 H42 C14 S6 N2\n1.0\n9.294703 0.010816 -2.870559\n-3.563219 7.999088 -4.691878\n-0.006855 -0.011528 9.992001\nMn H C S N\n2 42 14 6 2\ndirect\n0.645201 0.569879 0.462361 Mn\n0.354799 0.430121 0.537639 Mn\n0.764212 0.883698 0.881114 H\n0.937717 0.140390 0.475286 H\n0.352949 0.855979 0.738079 H\n0.843124 0.040724 0.554723 H\n0.432477 0.152158 0.618540 H\n0.237043 0.229041 0.700592 H\n0.712032 0.629351 0.868545 H\n0.140823 0.126796 0.777995 H\n0.306551 0.034984 0.236663 H\n0.287968 0.370649 0.131455 H\n0.235788 0.116302 0.118886 H\n0.792675 0.083949 0.200855 H\n0.519543 0.008925 0.368076 H\n0.108167 0.927766 0.072026 H\n0.892276 0.397802 0.314435 H\n0.860931 0.567338 0.822111 H\n0.567523 0.847842 0.381460 H\n0.480457 0.991075 0.631924 H\n0.762957 0.770959 0.299408 H\n0.848953 0.371789 0.115761 H\n0.587304 0.940188 0.072505 H\n0.726015 0.447459 0.854072 H\n0.273985 0.552541 0.145928 H\n0.107724 0.602198 0.685565 H\n0.062283 0.859610 0.524714 H\n0.207475 0.799237 0.461231 H\n0.139069 0.432662 0.177889 H\n0.082019 0.425653 0.696128 H\n0.207324 0.916051 0.799145 H\n0.859177 0.873204 0.222005 H\n0.412696 0.059812 0.927495 H\n0.792525 0.200763 0.538769 H\n0.891833 0.072234 0.927974 H\n0.539308 0.192781 0.824093 H\n0.917981 0.574347 0.303872 H\n0.647051 0.144021 0.261921 H\n0.693449 0.965016 0.763337 H\n0.653362 0.728447 0.094873 H\n0.346638 0.271553 0.905127 H\n0.460692 0.807219 0.175907 H\n0.156876 0.959276 0.445277 H\n0.151047 0.628211 0.884239 H\n0.251311 0.176312 0.776049 C\n0.261005 0.478175 0.198515 C\n0.319590 0.960480 0.797949 C\n0.550654 0.902725 0.308036 C\n0.203369 0.051364 0.175553 C\n0.171135 0.902198 0.516951 C\n0.449346 0.097275 0.691964 C\n0.828865 0.097802 0.483049 C\n0.748689 0.823688 0.223951 C\n0.843109 0.441619 0.236720 C\n0.156891 0.558381 0.763280 C\n0.796632 0.948636 0.824447 C\n0.680410 0.039520 0.202051 C\n0.738995 0.521825 0.801485 C\n0.136949 0.168992 0.329975 S\n0.361413 0.590573 0.807053 S\n0.863051 0.831008 0.670025 S\n0.394630 0.606814 0.427354 S\n0.638587 0.409427 0.192947 S\n0.605370 0.393186 0.572646 S\n0.297790 0.033763 0.695489 N\n0.702210 0.966237 0.304511 N\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-Mn-N-S",
"density": 1.2093638999490144,
"density_atomic": 0.08888839298474183,
"volume": 742.5041423724384,
"volume_molar": 6.774946151893796,
"formula_full": "Mn2 H42 C14 S6 N2",
"formula_reduced": "MnH21C7S3N",
"formula_anonymous": "ABC3D7E21",
"energy": -345.23490196,
"energy_per_atom": -5.230831847878788,
"energy_above_hull": null,
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"energy_uncorrected": -341.49490196,
"band_gap": 1.4871000000000003,
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"updated_at": "2021-11-28T01:34:23.842000Z",
"spacegroup": 2
},
{
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