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{
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"results": [
{
"id": "mp-19950",
"created_at": "2022-09-04T14:45:17.782784Z",
"structure_string": "Dy8 Ti12 Si16\n1.0\n7.051060 0.000000 0.000000\n0.000000 7.051060 0.000000\n0.000000 0.000000 12.966823\nDy Ti Si\n8 12 16\ndirect\n0.997416 0.659719 0.033437 Dy\n0.002584 0.340281 0.533437 Dy\n0.659719 0.997416 0.966563 Dy\n0.159719 0.502584 0.783437 Dy\n0.840281 0.497416 0.283437 Dy\n0.502584 0.159719 0.216563 Dy\n0.497416 0.840281 0.716563 Dy\n0.340281 0.002584 0.466563 Dy\n0.347719 0.508363 0.373421 Ti\n0.847719 0.991637 0.376579 Ti\n0.008363 0.152281 0.123421 Ti\n0.991637 0.847719 0.623421 Ti\n0.508363 0.347719 0.626579 Ti\n0.152281 0.008363 0.876579 Ti\n0.672824 0.672824 0.500000 Ti\n0.827176 0.172824 0.750000 Ti\n0.172824 0.827176 0.250000 Ti\n0.327176 0.327176 0.000000 Ti\n0.491637 0.652281 0.126579 Ti\n0.652281 0.491637 0.873421 Ti\n0.046819 0.709096 0.435015 Si\n0.953181 0.290904 0.935015 Si\n0.709096 0.046819 0.564985 Si\n0.209096 0.453181 0.185015 Si\n0.790904 0.546819 0.685015 Si\n0.453181 0.209096 0.814985 Si\n0.546819 0.790904 0.314985 Si\n0.290904 0.953181 0.064985 Si\n0.797580 0.869811 0.184775 Si\n0.297580 0.630189 0.565225 Si\n0.702420 0.369811 0.065225 Si\n0.630189 0.297580 0.434775 Si\n0.369811 0.702420 0.934775 Si\n0.130189 0.202420 0.315225 Si\n0.202420 0.130189 0.684775 Si\n0.869811 0.797580 0.815225 Si\n",
"nsites": 36,
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"elements": [
"Dy",
"Ti",
"Si"
],
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"volume_molar": 10.78427129826227,
"formula_full": "Dy8 Ti12 Si16",
"formula_reduced": "Dy2Ti3Si4",
"formula_anonymous": "A2B3C4",
"energy": -246.37267919,
"energy_per_atom": -6.843685533055556,
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"energy_uncorrected": -247.50867919,
"band_gap": 0.0,
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"total_magnetization": 0.0043875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.251000Z",
"spacegroup": 92
},
{
"id": "mp-1043063",
"created_at": "2022-09-04T14:45:17.802453Z",
"structure_string": "Mn4 Zn1 Cu3 O12\n1.0\n-3.679629 3.679629 3.679629\n3.679629 -3.679629 3.679629\n3.679629 3.679629 -3.679629\nMn Zn Cu O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.308746 0.138925 0.830179 O\n0.691254 0.861075 0.169821 O\n0.691254 0.521434 0.830179 O\n0.478566 0.169821 0.308746 O\n0.169821 0.308746 0.478566 O\n0.830179 0.308746 0.138925 O\n0.861075 0.169821 0.691254 O\n0.830179 0.691254 0.521434 O\n0.308746 0.478566 0.169821 O\n0.521434 0.830179 0.691254 O\n0.169821 0.691254 0.861075 O\n0.138925 0.830179 0.308746 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-Zn",
"density": 5.564398260872921,
"density_atomic": 0.10035936515217249,
"volume": 199.28384331322226,
"volume_molar": 6.000576778130047,
"formula_full": "Mn4 Zn1 Cu3 O12",
"formula_reduced": "Mn4Zn(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -138.76206779,
"energy_per_atom": -6.9381033895,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.8918287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.134000Z",
"spacegroup": 204
},
{
"id": "mp-1221706",
"created_at": "2022-09-04T14:45:17.812166Z",
"structure_string": "Mn4 Cd1 S5\n1.0\n15.186111 -1.845928 0.000000\n15.186111 1.845928 0.000000\n14.961732 0.000000 3.189358\nMn Cd S\n4 1 5\ndirect\n0.597897 0.597897 0.597897 Mn\n0.199528 0.199528 0.199528 Mn\n0.800472 0.800472 0.800472 Mn\n0.402103 0.402103 0.402103 Mn\n0.000000 0.000000 0.000000 Cd\n0.703891 0.703891 0.703891 S\n0.500000 0.500000 0.500000 S\n0.100980 0.100980 0.100980 S\n0.296109 0.296109 0.296109 S\n0.899020 0.899020 0.899020 S\n",
"nsites": 10,
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"elements": [
"Mn",
"Cd",
"S"
],
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"density": 4.573517184482097,
"density_atomic": 0.055924924457574056,
"volume": 178.81114900005332,
"volume_molar": 10.768259087356544,
"formula_full": "Mn4 Cd1 S5",
"formula_reduced": "Mn4CdS5",
"formula_anonymous": "AB4C5",
"energy": -65.49396521999999,
"energy_per_atom": -6.549396521999999,
"energy_above_hull": null,
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"energy_uncorrected": -62.978965220000006,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.864000Z",
"spacegroup": 166
},
{
"id": "mp-1213042",
"created_at": "2022-09-04T14:45:17.813273Z",
"structure_string": "Gd16 Mg4 Ru4\n1.0\n0.000000 6.927715 6.927715\n6.927715 0.000000 6.927715\n6.927715 6.927715 0.000000\nGd Mg Ru\n16 4 4\ndirect\n0.344833 0.344833 0.344833 Gd\n0.344833 0.344833 0.965501 Gd\n0.344833 0.965501 0.344833 Gd\n0.965501 0.344833 0.344833 Gd\n0.813428 0.186572 0.186572 Gd\n0.186572 0.813428 0.813428 Gd\n0.186572 0.813428 0.186572 Gd\n0.813428 0.186572 0.813428 Gd\n0.186572 0.186572 0.813428 Gd\n0.813428 0.813428 0.186572 Gd\n0.937750 0.562250 0.562250 Gd\n0.562250 0.937750 0.937750 Gd\n0.562250 0.937750 0.562250 Gd\n0.937750 0.562250 0.937750 Gd\n0.562250 0.562250 0.937750 Gd\n0.937750 0.937750 0.562250 Gd\n0.579182 0.579182 0.579182 Mg\n0.579182 0.579182 0.262455 Mg\n0.579182 0.262455 0.579182 Mg\n0.262455 0.579182 0.579182 Mg\n0.138987 0.138987 0.138987 Ru\n0.138987 0.138987 0.583038 Ru\n0.138987 0.583038 0.138987 Ru\n0.583038 0.138987 0.138987 Ru\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Ru"
],
"chemical_system": "Gd-Mg-Ru",
"density": 7.535227032212266,
"density_atomic": 0.036092021497706885,
"volume": 664.9669096956745,
"volume_molar": 16.68551804553984,
"formula_full": "Gd16 Mg4 Ru4",
"formula_reduced": "Gd4MgRu",
"formula_anonymous": "ABC4",
"energy": -241.40508018,
"energy_per_atom": -10.0585450075,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -241.40508018,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 56.5291929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.802000Z",
"spacegroup": 216
},
{
"id": "mp-1217233",
"created_at": "2022-09-04T14:45:17.826229Z",
"structure_string": "U2 Sn3 Pb3\n1.0\n4.674514 0.000000 0.000000\n0.000000 4.709321 0.000000\n0.000000 0.000000 9.484390\nU Sn Pb\n2 3 3\ndirect\n0.000000 0.000000 0.245241 U\n0.000000 0.000000 0.754759 U\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.247635 Pb\n0.500000 0.500000 0.752365 Pb\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"U",
"Sn",
"Pb"
],
"chemical_system": "Pb-Sn-U",
"density": 11.56234597764644,
"density_atomic": 0.03831649931818488,
"volume": 208.78734076323167,
"volume_molar": 15.716834437278337,
"formula_full": "U2 Sn3 Pb3",
"formula_reduced": "U2(SnPb)3",
"formula_anonymous": "A2B3C3",
"energy": -45.51011771,
"energy_per_atom": -5.68876471375,
"energy_above_hull": null,
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"energy_uncorrected": -45.51011771,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:01.463000Z",
"spacegroup": 47
},
{
"id": "mp-1192334",
"created_at": "2022-09-04T14:45:17.836382Z",
"structure_string": "Sm6 Al2 Ni2 S14\n1.0\n4.890764 -8.471051 0.000000\n4.890764 8.471051 0.000000\n0.000000 0.000000 6.115136\nSm Al Ni S\n6 2 2 14\ndirect\n0.771914 0.144806 0.235423 Sm\n0.372892 0.228086 0.235423 Sm\n0.855194 0.627108 0.235423 Sm\n0.228086 0.855194 0.735423 Sm\n0.627108 0.771914 0.735423 Sm\n0.144806 0.372892 0.735423 Sm\n0.666667 0.333333 0.661710 Al\n0.333333 0.666667 0.161710 Al\n0.000000 0.000000 0.031407 Ni\n0.000000 0.000000 0.531407 Ni\n0.862368 0.091340 0.802699 S\n0.228973 0.137632 0.802699 S\n0.908660 0.771027 0.802699 S\n0.137632 0.908660 0.302699 S\n0.771027 0.862368 0.302699 S\n0.091340 0.228973 0.302699 S\n0.905720 0.424069 0.510220 S\n0.518349 0.094280 0.510220 S\n0.575931 0.481651 0.510220 S\n0.094280 0.575931 0.010220 S\n0.481651 0.905720 0.010220 S\n0.424069 0.518349 0.010220 S\n0.666667 0.333333 0.025887 S\n0.333333 0.666667 0.525887 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sm",
"Al",
"Ni",
"S"
],
"chemical_system": "Al-Ni-S-Sm",
"density": 4.989228839489645,
"density_atomic": 0.04736539055845893,
"volume": 506.69908380421595,
"volume_molar": 12.714221690133437,
"formula_full": "Sm6 Al2 Ni2 S14",
"formula_reduced": "Sm3AlNiS7",
"formula_anonymous": "ABC3D7",
"energy": -149.68027426,
"energy_per_atom": -6.236678094166667,
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"updated_at": "2021-11-28T01:37:00.740000Z",
"spacegroup": 173
},
{
"id": "mp-1198112",
"created_at": "2022-09-04T14:45:17.846747Z",
"structure_string": "Nb16 P16 Cl96 O32\n1.0\n0.002549 0.000000 15.108651\n17.574050 0.000000 -0.880731\n0.000000 17.733861 0.000000\nNb P Cl O\n16 16 96 32\ndirect\n0.041068 0.349858 0.506085 Nb\n0.458932 0.650142 0.006085 Nb\n0.958932 0.650142 0.493915 Nb\n0.541068 0.349858 0.993915 Nb\n0.872763 0.464531 0.390313 Nb\n0.627237 0.535469 0.890313 Nb\n0.127237 0.535469 0.609687 Nb\n0.372763 0.464531 0.109687 Nb\n0.063179 0.148962 0.986633 Nb\n0.436821 0.851038 0.486633 Nb\n0.936821 0.851038 0.013367 Nb\n0.563179 0.148962 0.513367 Nb\n0.847498 0.048485 0.068630 Nb\n0.652502 0.951515 0.568630 Nb\n0.152502 0.951515 0.931370 Nb\n0.347498 0.048485 0.431370 Nb\n0.963456 0.180833 0.389138 P\n0.536544 0.819167 0.889138 P\n0.036544 0.819167 0.610862 P\n0.463456 0.180833 0.110862 P\n0.762479 0.602282 0.267604 P\n0.737521 0.397718 0.767604 P\n0.237521 0.397718 0.732396 P\n0.262479 0.602282 0.232396 P\n0.978352 0.338505 0.038200 P\n0.521648 0.661495 0.538200 P\n0.021648 0.661495 0.961800 P\n0.478352 0.338505 0.461800 P\n0.681374 0.935592 0.183395 P\n0.818626 0.064408 0.683395 P\n0.318626 0.064408 0.816605 P\n0.181374 0.935592 0.316605 P\n0.923425 0.319129 0.589662 Cl\n0.576575 0.680871 0.089662 Cl\n0.076575 0.680871 0.410338 Cl\n0.423425 0.319129 0.910338 Cl\n0.130217 0.362643 0.396020 Cl\n0.369783 0.637357 0.896020 Cl\n0.869783 0.637357 0.603980 Cl\n0.630217 0.362643 0.103980 Cl\n0.133603 0.261342 0.560854 Cl\n0.366397 0.738658 0.060854 Cl\n0.866397 0.738658 0.439146 Cl\n0.633603 0.261342 0.939146 Cl\n0.010187 0.198681 0.285704 Cl\n0.489813 0.801319 0.785704 Cl\n0.989813 0.801319 0.714296 Cl\n0.510187 0.198681 0.214296 Cl\n0.836302 0.150018 0.377670 Cl\n0.663698 0.849982 0.877670 Cl\n0.163698 0.849982 0.622330 Cl\n0.336302 0.150018 0.122330 Cl\n0.021235 0.088574 0.427007 Cl\n0.478765 0.911426 0.927007 Cl\n0.978765 0.911426 0.572993 Cl\n0.521235 0.088574 0.072993 Cl\n0.973554 0.501670 0.292727 Cl\n0.526446 0.498330 0.792727 Cl\n0.026446 0.498330 0.707273 Cl\n0.473554 0.501670 0.207273 Cl\n0.754757 0.462387 0.478029 Cl\n0.745243 0.537613 0.978029 Cl\n0.245243 0.537613 0.521971 Cl\n0.254757 0.462387 0.021971 Cl\n0.799320 0.373298 0.312868 Cl\n0.700680 0.626702 0.812868 Cl\n0.200680 0.626702 0.687132 Cl\n0.299320 0.373298 0.187132 Cl\n0.858899 0.676920 0.235939 Cl\n0.641101 0.323080 0.735939 Cl\n0.141101 0.323080 0.764061 Cl\n0.358899 0.676920 0.264061 Cl\n0.659568 0.664361 0.291965 Cl\n0.840432 0.335639 0.791965 Cl\n0.340432 0.335639 0.708035 Cl\n0.159568 0.664361 0.208035 Cl\n0.729545 0.544111 0.175409 Cl\n0.770455 0.455889 0.675409 Cl\n0.270455 0.455889 0.824591 Cl\n0.229545 0.544111 0.324591 Cl\n0.986810 0.170964 0.872567 Cl\n0.513190 0.829036 0.372567 Cl\n0.013190 0.829036 0.127433 Cl\n0.486810 0.170964 0.627433 Cl\n0.106861 0.151686 0.115809 Cl\n0.393139 0.848314 0.615809 Cl\n0.893139 0.848314 0.884191 Cl\n0.606861 0.151686 0.384191 Cl\n0.182315 0.233242 0.954482 Cl\n0.317685 0.766758 0.454482 Cl\n0.817685 0.766758 0.045518 Cl\n0.682315 0.233242 0.545518 Cl\n0.015078 0.403694 0.950221 Cl\n0.484922 0.596306 0.450221 Cl\n0.984922 0.596306 0.049779 Cl\n0.515078 0.403694 0.549779 Cl\n0.853378 0.360612 0.058844 Cl\n0.646622 0.639388 0.558844 Cl\n0.146622 0.639388 0.941156 Cl\n0.353378 0.360612 0.441156 Cl\n0.047469 0.378982 0.126023 Cl\n0.452531 0.621018 0.626023 Cl\n0.952531 0.621018 0.873977 Cl\n0.547469 0.378982 0.373977 Cl\n0.909906 0.021737 0.187782 Cl\n0.590094 0.978263 0.687782 Cl\n0.090094 0.978263 0.812218 Cl\n0.409906 0.021737 0.312218 Cl\n0.758214 0.040313 0.959636 Cl\n0.741786 0.959687 0.459636 Cl\n0.241786 0.959687 0.040364 Cl\n0.258214 0.040313 0.540364 Cl\n0.775523 0.152294 0.117508 Cl\n0.724477 0.847706 0.617508 Cl\n0.224477 0.847706 0.882492 Cl\n0.275523 0.152294 0.382492 Cl\n0.647941 0.007681 0.263221 Cl\n0.852059 0.992319 0.763221 Cl\n0.352059 0.992319 0.736779 Cl\n0.147941 0.007681 0.236779 Cl\n0.751029 0.858546 0.236024 Cl\n0.748971 0.141454 0.736024 Cl\n0.248971 0.141454 0.763976 Cl\n0.251029 0.858546 0.263976 Cl\n0.568781 0.880730 0.152181 Cl\n0.931219 0.119270 0.652181 Cl\n0.431219 0.119270 0.847819 Cl\n0.068781 0.880730 0.347819 Cl\n0.978339 0.246530 0.440673 O\n0.521661 0.753470 0.940673 O\n0.021661 0.753470 0.559327 O\n0.478339 0.246530 0.059327 O\n0.785732 0.553924 0.332510 O\n0.714268 0.446076 0.832510 O\n0.214268 0.446076 0.667490 O\n0.285732 0.553924 0.167490 O\n0.916391 0.565490 0.445158 O\n0.583609 0.434510 0.945158 O\n0.083609 0.434510 0.554842 O\n0.416391 0.565490 0.054842 O\n0.945951 0.404434 0.441457 O\n0.554049 0.595566 0.941457 O\n0.054049 0.595566 0.558543 O\n0.445951 0.404434 0.058543 O\n0.990013 0.256621 0.023708 O\n0.509987 0.743379 0.523708 O\n0.009987 0.743379 0.976292 O\n0.490013 0.256621 0.476292 O\n0.727521 0.971960 0.117672 O\n0.772479 0.028040 0.617672 O\n0.272479 0.028040 0.882328 O\n0.227521 0.971960 0.382328 O\n0.888164 0.939109 0.039569 O\n0.611836 0.060891 0.539569 O\n0.111836 0.060891 0.960431 O\n0.388164 0.939109 0.460431 O\n0.943764 0.098495 0.027415 O\n0.556236 0.901505 0.527415 O\n0.056236 0.901505 0.972585 O\n0.443764 0.098495 0.472585 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"P",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-P",
"density": 2.0797746905960763,
"density_atomic": 0.03397938103399481,
"volume": 4708.737920797537,
"volume_molar": 17.722926600620315,
"formula_full": "Nb16 P16 Cl96 O32",
"formula_reduced": "NbP(Cl3O)2",
"formula_anonymous": "ABC2D6",
"energy": -885.55690344,
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}