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"results": [
{
"id": "mp-1007823",
"created_at": "2022-09-04T14:41:36.139773Z",
"structure_string": "Ga1 B1 N2\n1.0\n2.837200 0.000000 0.000000\n0.000000 2.837200 0.000000\n0.000000 0.000000 4.249387\nGa B N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.801617 N\n0.000000 0.500000 0.198383 N\n",
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{
"id": "mp-1225594",
"created_at": "2022-09-04T14:41:33.036749Z",
"structure_string": "La1 Pb1 N1 O5\n1.0\n2.351069 7.272651 0.000000\n-2.351069 7.272651 0.000000\n0.000000 0.707127 3.818137\nLa Pb N O\n1 1 1 5\ndirect\n0.830149 0.830149 0.175328 La\n0.177686 0.177686 0.792521 Pb\n0.483551 0.483551 0.465677 N\n0.273109 0.273109 0.221935 O\n0.745560 0.745560 0.735092 O\n0.553492 0.553492 0.224979 O\n0.680858 0.213595 0.588234 O\n0.213595 0.680858 0.588234 O\n",
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"volume": 130.5688639312675,
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"formula_full": "La1 Pb1 N1 O5",
"formula_reduced": "LaPbNO5",
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"updated_at": "2021-11-28T01:35:27.458000Z",
"spacegroup": 8
},
{
"id": "mp-1245703",
"created_at": "2022-09-04T14:41:33.083583Z",
"structure_string": "Ba2 Ru4 N4\n1.0\n6.697625 0.003490 -0.004824\n3.195407 5.712488 0.000000\n7.004437 -3.918086 5.415998\nBa Ru N\n2 4 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.722456 0.500000 0.638772 Ru\n0.277544 0.500000 0.361228 Ru\n0.277544 0.222456 0.861228 Ru\n0.722456 0.777544 0.138772 Ru\n0.687737 0.500000 0.156131 N\n0.312263 0.500000 0.843869 N\n0.312263 0.187737 0.343869 N\n0.687737 0.812263 0.656131 N\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-N-Ru",
"density": 5.8841576624358645,
"density_atomic": 0.04821376284213662,
"volume": 207.4096567144612,
"volume_molar": 12.490501477177643,
"formula_full": "Ba2 Ru4 N4",
"formula_reduced": "Ba(RuN)2",
"formula_anonymous": "AB2C2",
"energy": -75.76359335000001,
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"updated_at": "2021-11-28T01:35:21.697000Z",
"spacegroup": 140
},
{
"id": "mp-1021415",
"created_at": "2022-09-04T14:41:33.094108Z",
"structure_string": "La2 Mg12 Sn2\n1.0\n5.253729 0.000000 0.000000\n0.000000 6.529946 0.000000\n0.000000 0.000000 11.951848\nLa Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.170388 La\n0.500000 0.000000 0.670388 La\n0.500000 0.252140 0.418113 Mg\n0.500000 0.747860 0.418113 Mg\n0.000000 0.754307 0.077507 Mg\n0.000000 0.245693 0.077507 Mg\n0.000000 0.000000 0.334629 Mg\n0.000000 0.500000 0.338576 Mg\n0.500000 0.752140 0.918113 Mg\n0.500000 0.247860 0.918113 Mg\n0.000000 0.254307 0.577507 Mg\n0.000000 0.745693 0.577507 Mg\n0.000000 0.500000 0.834629 Mg\n0.000000 0.000000 0.838576 Mg\n0.500000 0.000000 0.165164 Sn\n0.500000 0.500000 0.665164 Sn\n",
"nsites": 16,
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"elements": [
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"chemical_system": "La-Mg-Sn",
"density": 3.2677710307597803,
"density_atomic": 0.039021832864771185,
"volume": 410.0268702253799,
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"formula_full": "La2 Mg12 Sn2",
"formula_reduced": "LaMg6Sn",
"formula_anonymous": "ABC6",
"energy": -38.61169924,
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"spacegroup": 38
},
{
"id": "mp-753413",
"created_at": "2022-09-04T14:41:33.135237Z",
"structure_string": "Ba4 B4 O10\n1.0\n4.225291 0.000000 0.000000\n-0.013828 6.764935 0.000000\n-0.155455 -3.113730 10.624107\nBa B O\n4 4 10\ndirect\n0.243772 0.776289 0.605770 Ba\n0.213161 0.322691 0.082140 Ba\n0.786839 0.677309 0.917860 Ba\n0.756228 0.223711 0.394230 Ba\n0.337201 0.352135 0.674833 B\n0.337882 0.864313 0.196312 B\n0.662118 0.135687 0.803688 B\n0.662799 0.647865 0.325167 B\n0.255926 0.328349 0.551076 O\n0.234044 0.063798 0.222404 O\n0.287266 0.532152 0.767346 O\n0.298765 0.718800 0.082867 O\n0.492614 0.178856 0.699835 O\n0.507386 0.821144 0.300165 O\n0.701235 0.281200 0.917133 O\n0.712734 0.467848 0.232654 O\n0.765956 0.936202 0.777596 O\n0.744074 0.671651 0.448924 O\n",
"nsites": 18,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Ba-O",
"density": 4.114996407880051,
"density_atomic": 0.05927339682448825,
"volume": 303.67755121743704,
"volume_molar": 10.159938661575085,
"formula_full": "Ba4 B4 O10",
"formula_reduced": "Ba2B2O5",
"formula_anonymous": "A2B2C5",
"energy": -140.3223208,
"energy_per_atom": -7.795684488888889,
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"band_gap": 3.8041,
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"updated_at": "2021-11-28T01:35:25.953000Z",
"spacegroup": 2
},
{
"id": "mp-677572",
"created_at": "2022-09-04T14:41:32.941648Z",
"structure_string": "Na8 Al11 Si13 Ag3 O48\n1.0\n12.066951 0.000000 0.000000\n-0.009458 12.399270 0.000000\n-0.331022 -0.034556 12.767901\nNa Al Si Ag O\n8 11 13 3 48\ndirect\n0.195852 0.210766 0.792407 Na\n0.556333 0.998699 0.386047 Na\n0.997576 0.389035 0.431925 Na\n0.002045 0.604644 0.407853 Na\n0.817457 0.189739 0.213819 Na\n0.193235 0.190015 0.214744 Na\n0.187830 0.812085 0.218370 Na\n0.823309 0.815087 0.216899 Na\n0.997916 0.369043 0.819863 Al\n0.795840 0.001643 0.620211 Al\n0.997203 0.810687 0.626047 Al\n0.206824 0.999669 0.388432 Al\n0.006808 0.175429 0.380768 Al\n0.804056 0.000215 0.385346 Al\n0.006584 0.820600 0.386260 Al\n0.365944 0.995847 0.175381 Al\n0.643786 0.996044 0.161663 Al\n0.002374 0.373237 0.185772 Al\n0.001561 0.631388 0.180118 Al\n0.366818 0.184015 0.007851 Si\n0.187678 0.371914 0.005611 Si\n0.632576 0.186660 0.002985 Si\n0.187605 0.625888 0.003667 Si\n0.812987 0.370444 0.996057 Si\n0.366052 0.816490 0.999736 Si\n0.812524 0.627630 0.992305 Si\n0.632770 0.814550 0.991973 Si\n0.625556 0.006056 0.823990 Si\n0.996732 0.626319 0.820643 Si\n0.363507 0.006320 0.830687 Si\n0.189270 0.000820 0.631814 Si\n0.001056 0.184150 0.627422 Si\n0.810649 0.815175 0.794234 Ag\n0.811183 0.187049 0.796455 Ag\n0.183278 0.801948 0.803347 Ag\n0.301891 0.299121 0.998949 O\n0.224912 0.499728 0.006260 O\n0.695044 0.302960 0.993715 O\n0.297026 0.702842 0.982976 O\n0.498986 0.790022 0.995371 O\n0.653887 0.115515 0.894694 O\n0.107034 0.647192 0.899220 O\n0.884469 0.659881 0.887484 O\n0.655318 0.891253 0.886625 O\n0.334751 0.116962 0.896766 O\n0.118163 0.343803 0.897961 O\n0.877617 0.333562 0.889915 O\n0.334656 0.893948 0.894539 O\n0.492092 0.006090 0.800165 O\n0.990181 0.503287 0.781486 O\n0.285642 0.012693 0.727371 O\n0.013373 0.280562 0.714972 O\n0.008181 0.712659 0.728450 O\n0.695569 0.014463 0.720899 O\n0.113383 0.109975 0.654864 O\n0.886927 0.116373 0.646497 O\n0.118036 0.892471 0.658200 O\n0.876548 0.886027 0.650655 O\n0.009656 0.236087 0.511503 O\n0.726689 0.005933 0.500532 O\n0.249248 0.003273 0.523357 O\n0.008832 0.746508 0.506303 O\n0.132834 0.117085 0.360289 O\n0.879918 0.116401 0.363005 O\n0.131230 0.883014 0.367420 O\n0.881945 0.884919 0.372947 O\n0.313408 0.995943 0.298196 O\n0.000142 0.285977 0.291414 O\n0.999084 0.724992 0.279935 O\n0.707311 0.992611 0.281586 O\n0.505795 0.995019 0.178313 O\n0.001663 0.503728 0.242352 O\n0.685871 0.118127 0.098486 O\n0.124649 0.660104 0.108591 O\n0.881690 0.658558 0.098061 O\n0.685835 0.877980 0.091156 O\n0.321367 0.114470 0.103612 O\n0.123063 0.342487 0.111852 O\n0.883322 0.344191 0.102993 O\n0.321630 0.877455 0.101524 O\n0.499610 0.209789 0.009860 O\n0.782961 0.499426 0.986902 O\n0.697387 0.698834 0.977876 O\n",
"nsites": 83,
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],
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"density": 1.6840529918356753,
"density_atomic": 0.04344751276799655,
"volume": 1910.3510123400624,
"volume_molar": 13.86072614134982,
"formula_full": "Na8 Al11 Si13 Ag3 O48",
"formula_reduced": "Na8Al11Si13(AgO16)3",
"formula_anonymous": "A3B8C11D13E48",
"energy": -611.91910033,
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{
"id": "mp-10919",
"created_at": "2022-09-04T14:41:32.942134Z",
"structure_string": "Rb2 Pt1 C2\n1.0\n2.735703 -4.738377 0.000000\n2.735703 4.738377 0.000000\n0.000000 0.000000 5.248687\nRb Pt C\n2 1 2\ndirect\n0.333333 0.666667 0.275279 Rb\n0.666667 0.333333 0.724721 Rb\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.621523 C\n0.000000 0.000000 0.378477 C\n",
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"updated_at": "2021-11-28T01:35:27.042000Z",
"spacegroup": 164
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{
"id": "mp-1187027",
"created_at": "2022-09-04T14:41:32.950989Z",
"structure_string": "Sn3 Ge1\n1.0\n0.000000 3.708820 3.708820\n3.708820 0.000000 3.708820\n3.708820 3.708820 0.000000\nSn Ge\n3 1\ndirect\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"formula_full": "Sn3 Ge1",
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"updated_at": "2021-11-28T01:35:24.360000Z",
"spacegroup": 225
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{
"id": "mp-861228",
"created_at": "2022-09-04T14:41:32.960353Z",
"structure_string": "Li6 Cu2 S4\n1.0\n5.484076 -3.319249 0.000000\n5.484076 3.319249 0.000000\n3.475093 0.000000 5.386671\nLi Cu S\n6 2 4\ndirect\n0.973211 0.250000 0.526789 Li\n0.473211 0.026789 0.750000 Li\n0.750000 0.473211 0.026789 Li\n0.250000 0.526789 0.973211 Li\n0.526789 0.973211 0.250000 Li\n0.026789 0.750000 0.473211 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.362009 0.362009 0.362009 S\n0.637991 0.637991 0.637991 S\n0.137991 0.137991 0.137991 S\n0.862009 0.862009 0.862009 S\n",
"nsites": 12,
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"elements": [
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"density": 2.5148314194838615,
"density_atomic": 0.06119099307484668,
"volume": 196.10729287106062,
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"formula_full": "Li6 Cu2 S4",
"formula_reduced": "Li3CuS2",
"formula_anonymous": "AB2C3",
"energy": -50.05265061,
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"updated_at": "2021-11-28T01:35:23.959000Z",
"spacegroup": 167
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{
"id": "mp-1225726",
"created_at": "2022-09-04T14:41:32.967164Z",
"structure_string": "Cu4 I1 Br3\n1.0\n12.612217 -1.940286 0.000000\n12.612217 1.940286 0.000000\n12.313720 0.000000 3.347391\nCu I Br\n4 1 3\ndirect\n0.625138 0.625138 0.625138 Cu\n0.374862 0.374862 0.374862 Cu\n0.875996 0.875996 0.875996 Cu\n0.124004 0.124004 0.124004 Cu\n0.500000 0.500000 0.500000 I\n0.748147 0.748147 0.748147 Br\n0.000000 0.000000 0.000000 Br\n0.251853 0.251853 0.251853 Br\n",
"nsites": 8,
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"density": 6.292272324079739,
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"volume": 163.83007281068492,
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"formula_full": "Cu4 I1 Br3",
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{
"id": "mp-672253",
"created_at": "2022-09-04T14:41:33.114166Z",
"structure_string": "Cu4 Hg4 S4 Cl4\n1.0\n4.094647 0.000000 0.000000\n0.000000 9.036099 0.000000\n0.000000 0.000000 10.157955\nCu Hg S Cl\n4 4 4 4\ndirect\n0.000000 0.229354 0.914784 Cu\n0.000000 0.770646 0.414784 Cu\n0.000000 0.770646 0.085216 Cu\n0.000000 0.229354 0.585216 Cu\n0.500000 0.204514 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.795486 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.766587 0.990070 S\n0.500000 0.766587 0.509930 S\n0.500000 0.233413 0.009930 S\n0.500000 0.233413 0.490070 S\n0.000000 0.041648 0.750000 Cl\n0.000000 0.958352 0.250000 Cl\n0.000000 0.558551 0.250000 Cl\n0.000000 0.441449 0.750000 Cl\n",
"nsites": 16,
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"Cl"
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"density": 5.861254730528611,
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"volume": 375.84063407152956,
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"formula_full": "Cu4 Hg4 S4 Cl4",
"formula_reduced": "CuHgSCl",
"formula_anonymous": "ABCD",
"energy": -51.53528967,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.06728967,
"band_gap": 0.2962999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.570000Z",
"spacegroup": 51
},
{
"id": "mp-1222703",
"created_at": "2022-09-04T14:41:33.114836Z",
"structure_string": "La1 Sm1 B12\n1.0\n0.000000 4.138195 4.138195\n4.138195 0.000000 4.138195\n4.138195 4.138195 0.000000\nLa Sm B\n1 1 12\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sm\n0.400346 0.099654 0.099654 B\n0.900346 0.599654 0.599654 B\n0.400346 0.400346 0.099654 B\n0.900346 0.900346 0.599654 B\n0.099654 0.400346 0.099654 B\n0.599654 0.900346 0.599654 B\n0.099654 0.099654 0.400346 B\n0.599654 0.599654 0.900346 B\n0.400346 0.099654 0.400346 B\n0.900346 0.599654 0.900346 B\n0.099654 0.400346 0.400346 B\n0.599654 0.900346 0.900346 B\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Sm",
"B"
],
"chemical_system": "B-La-Sm",
"density": 4.909052170020956,
"density_atomic": 0.09877912734597752,
"volume": 141.73034704957948,
"volume_molar": 6.096572142115844,
"formula_full": "La1 Sm1 B12",
"formula_reduced": "LaSmB12",
"formula_anonymous": "ABC12",
"energy": -96.90084213,
"energy_per_atom": -6.921488723571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.90084213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.951000Z",
"spacegroup": 225
}
]
}