HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=10131",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=10129",
"results": [
{
"id": "mp-510321",
"created_at": "2022-09-04T14:46:27.931665Z",
"structure_string": "Zr10 Al2 Sn6\n1.0\n4.372345 -7.573124 0.000000\n4.372345 7.573124 0.000000\n0.000000 0.000000 5.917358\nZr Al Sn\n10 2 6\ndirect\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.269716 0.000000 0.250000 Zr\n0.269716 0.269716 0.750000 Zr\n0.000000 0.730284 0.750000 Zr\n0.000000 0.269716 0.250000 Zr\n0.730284 0.730284 0.250000 Zr\n0.730284 0.000000 0.750000 Zr\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.613779 0.000000 0.250000 Sn\n0.613779 0.613779 0.750000 Sn\n0.000000 0.386221 0.750000 Sn\n0.000000 0.613779 0.250000 Sn\n0.386221 0.386221 0.250000 Sn\n0.386221 0.000000 0.750000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Sn"
],
"chemical_system": "Al-Sn-Zr",
"density": 7.112357177638689,
"density_atomic": 0.04593303837323682,
"volume": 391.8747950818733,
"volume_molar": 13.110695423773315,
"formula_full": "Zr10 Al2 Sn6",
"formula_reduced": "Zr5AlSn3",
"formula_anonymous": "AB3C5",
"energy": -127.84802211,
"energy_per_atom": -7.102667895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.84802211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.368000Z",
"spacegroup": 193
},
{
"id": "mp-1105600",
"created_at": "2022-09-04T14:46:27.439428Z",
"structure_string": "Lu10 Ir6\n1.0\n0.000000 0.000000 -6.082548\n-4.082082 -7.070373 0.000000\n-4.083727 7.071322 0.000000\nLu Ir\n10 6\ndirect\n0.500000 0.333328 0.666685 Lu\n0.500000 0.666643 0.333315 Lu\n0.000000 0.666672 0.333315 Lu\n0.000000 0.333357 0.666685 Lu\n0.750014 0.258258 0.000000 Lu\n0.749998 0.741688 0.741673 Lu\n0.749998 0.000014 0.258327 Lu\n0.250014 0.741742 0.000000 Lu\n0.249998 0.258312 0.258327 Lu\n0.249998 0.999986 0.741673 Lu\n0.750005 0.609165 0.000000 Ir\n0.749992 0.390966 0.390887 Ir\n0.749992 0.000079 0.609113 Ir\n0.250005 0.390835 0.000000 Ir\n0.249993 0.609034 0.609113 Ir\n0.249993 0.999921 0.390887 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Lu",
"Ir"
],
"chemical_system": "Ir-Lu",
"density": 13.725738396762527,
"density_atomic": 0.04555790613966962,
"volume": 351.20139083977733,
"volume_molar": 13.218651317155711,
"formula_full": "Lu10 Ir6",
"formula_reduced": "Lu5Ir3",
"formula_anonymous": "A3B5",
"energy": -112.39916544,
"energy_per_atom": -7.02494784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.39916544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.139000Z",
"spacegroup": 193
},
{
"id": "mp-16596",
"created_at": "2022-09-04T14:46:27.743294Z",
"structure_string": "K18 Ho6 Si12 O42\n1.0\n4.966277 -8.601844 0.000000\n4.966277 8.601844 0.000000\n0.000000 0.000000 14.465132\nK Ho Si O\n18 6 12 42\ndirect\n0.000000 0.000000 0.500000 K\n0.331878 0.000000 0.091834 K\n0.331878 0.331878 0.591834 K\n0.000000 0.668122 0.591834 K\n0.000000 0.331878 0.091834 K\n0.668122 0.668122 0.091834 K\n0.331878 0.000000 0.408166 K\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.250000 K\n0.668122 0.668122 0.408166 K\n0.668122 0.000000 0.908166 K\n0.000000 0.668122 0.908166 K\n0.000000 0.331878 0.408166 K\n0.668122 0.000000 0.591834 K\n0.331878 0.331878 0.908166 K\n0.000000 0.000000 0.750000 Ho\n0.333333 0.666667 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.500000 Ho\n0.000000 0.000000 0.250000 Ho\n0.658248 0.658248 0.857334 Si\n0.341752 0.000000 0.857334 Si\n0.000000 0.341752 0.857334 Si\n0.000000 0.658248 0.357334 Si\n0.341752 0.000000 0.642666 Si\n0.341752 0.341752 0.357334 Si\n0.658248 0.000000 0.357334 Si\n0.341752 0.341752 0.142666 Si\n0.000000 0.658248 0.142666 Si\n0.000000 0.341752 0.642666 Si\n0.658248 0.658248 0.642666 Si\n0.658248 0.000000 0.142666 Si\n0.408639 0.000000 0.750000 O\n0.408639 0.408639 0.250000 O\n0.000000 0.591361 0.250000 O\n0.000000 0.408639 0.750000 O\n0.591361 0.591361 0.750000 O\n0.591361 0.000000 0.250000 O\n0.823026 0.823026 0.851720 O\n0.176974 0.000000 0.851720 O\n0.000000 0.176974 0.851720 O\n0.000000 0.823026 0.351720 O\n0.176974 0.000000 0.648280 O\n0.176974 0.176974 0.351720 O\n0.823026 0.000000 0.351720 O\n0.176974 0.176974 0.148280 O\n0.000000 0.823026 0.148280 O\n0.000000 0.176974 0.648280 O\n0.823026 0.823026 0.648280 O\n0.823026 0.000000 0.148280 O\n0.321939 0.844193 0.908639 O\n0.155807 0.477746 0.908639 O\n0.522254 0.678061 0.908639 O\n0.477746 0.321939 0.408639 O\n0.678061 0.522254 0.591361 O\n0.678061 0.155807 0.408639 O\n0.844193 0.522254 0.408639 O\n0.155807 0.678061 0.091361 O\n0.522254 0.844193 0.091361 O\n0.477746 0.155807 0.591361 O\n0.844193 0.321939 0.591361 O\n0.321939 0.477746 0.091361 O\n0.678061 0.155807 0.091361 O\n0.844193 0.522254 0.091361 O\n0.477746 0.321939 0.091361 O\n0.522254 0.678061 0.591361 O\n0.321939 0.477746 0.408639 O\n0.321939 0.844193 0.591361 O\n0.678061 0.522254 0.908639 O\n0.155807 0.678061 0.408639 O\n0.522254 0.844193 0.408639 O\n0.477746 0.155807 0.908639 O\n0.844193 0.321939 0.908639 O\n0.155807 0.477746 0.591361 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"K",
"Ho",
"Si",
"O"
],
"chemical_system": "Ho-K-O-Si",
"density": 3.63091545793064,
"density_atomic": 0.06311312793183352,
"volume": 1235.8759984807807,
"volume_molar": 9.541819518918984,
"formula_full": "K18 Ho6 Si12 O42",
"formula_reduced": "K3HoSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -561.2318493800001,
"energy_per_atom": -7.195280120256411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.37784938,
"band_gap": 3.722,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0055201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.785000Z",
"spacegroup": 193
},
{
"id": "mp-10870",
"created_at": "2022-09-04T14:46:29.385685Z",
"structure_string": "Zr10 Zn2 Sb6\n1.0\n4.334989 -7.508422 0.000000\n4.334989 7.508422 0.000000\n0.000000 0.000000 5.885084\nZr Zn Sb\n10 2 6\ndirect\n0.269084 0.269084 0.750000 Zr\n0.269084 0.000000 0.250000 Zr\n0.730916 0.000000 0.750000 Zr\n0.000000 0.730916 0.750000 Zr\n0.000000 0.269084 0.250000 Zr\n0.730916 0.730916 0.250000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.385332 0.750000 Sb\n0.000000 0.614668 0.250000 Sb\n0.385332 0.385332 0.250000 Sb\n0.385332 0.000000 0.750000 Sb\n0.614668 0.614668 0.750000 Sb\n0.614668 0.000000 0.250000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Sb"
],
"chemical_system": "Sb-Zn-Zr",
"density": 7.687583572705342,
"density_atomic": 0.04698434426757584,
"volume": 383.10633638920234,
"volume_molar": 12.817334909909372,
"formula_full": "Zr10 Zn2 Sb6",
"formula_reduced": "Zr5ZnSb3",
"formula_anonymous": "AB3C5",
"energy": -126.85300297,
"energy_per_atom": -7.047389053888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.70100297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.478000Z",
"spacegroup": 193
},
{
"id": "mp-1198488",
"created_at": "2022-09-04T14:46:32.817309Z",
"structure_string": "Er12 Al86 Mo8\n1.0\n5.521315 -9.563198 0.000000\n5.521315 9.563198 0.000000\n0.000000 0.000000 17.615543\nEr Al Mo\n12 86 8\ndirect\n0.468982 0.468982 0.904724 Er\n0.531018 0.000000 0.904724 Er\n0.000000 0.531018 0.904724 Er\n0.531018 0.531018 0.095276 Er\n0.468982 0.000000 0.095276 Er\n0.000000 0.468982 0.095276 Er\n0.531018 0.531018 0.404724 Er\n0.468982 0.000000 0.404724 Er\n0.000000 0.468982 0.404724 Er\n0.468982 0.468982 0.595276 Er\n0.531018 0.000000 0.595276 Er\n0.000000 0.531018 0.595276 Er\n0.841806 0.236591 0.836702 Al\n0.763409 0.605215 0.836702 Al\n0.394785 0.158194 0.836702 Al\n0.236591 0.841806 0.836702 Al\n0.605215 0.763409 0.836702 Al\n0.158194 0.394785 0.836702 Al\n0.158194 0.763409 0.163298 Al\n0.236591 0.394785 0.163298 Al\n0.605215 0.841806 0.163298 Al\n0.763409 0.158194 0.163298 Al\n0.394785 0.236591 0.163298 Al\n0.841806 0.605215 0.163298 Al\n0.158194 0.763409 0.336702 Al\n0.236591 0.394785 0.336702 Al\n0.605215 0.841806 0.336702 Al\n0.763409 0.158194 0.336702 Al\n0.394785 0.236591 0.336702 Al\n0.841806 0.605215 0.336702 Al\n0.841806 0.236591 0.663298 Al\n0.763409 0.605215 0.663298 Al\n0.394785 0.158194 0.663298 Al\n0.236591 0.841806 0.663298 Al\n0.605215 0.763409 0.663298 Al\n0.158194 0.394785 0.663298 Al\n0.840523 0.840523 0.385494 Al\n0.159477 0.000000 0.385494 Al\n0.000000 0.159477 0.385494 Al\n0.159477 0.159477 0.614506 Al\n0.840523 0.000000 0.614506 Al\n0.000000 0.840523 0.614506 Al\n0.159477 0.159477 0.885494 Al\n0.840523 0.000000 0.885494 Al\n0.000000 0.840523 0.885494 Al\n0.840523 0.840523 0.114506 Al\n0.159477 0.000000 0.114506 Al\n0.000000 0.159477 0.114506 Al\n0.745466 0.745466 0.969680 Al\n0.254534 0.000000 0.969680 Al\n0.000000 0.254534 0.969680 Al\n0.254534 0.254534 0.030320 Al\n0.745466 0.000000 0.030320 Al\n0.000000 0.745466 0.030320 Al\n0.254534 0.254534 0.469680 Al\n0.745466 0.000000 0.469680 Al\n0.000000 0.745466 0.469680 Al\n0.745466 0.745466 0.530320 Al\n0.254534 0.000000 0.530320 Al\n0.000000 0.254534 0.530320 Al\n0.852901 0.448929 0.750000 Al\n0.551071 0.403972 0.750000 Al\n0.596028 0.147099 0.750000 Al\n0.448929 0.852901 0.750000 Al\n0.403972 0.551071 0.750000 Al\n0.147099 0.596028 0.750000 Al\n0.147099 0.551071 0.250000 Al\n0.448929 0.596028 0.250000 Al\n0.403972 0.852901 0.250000 Al\n0.551071 0.147099 0.250000 Al\n0.596028 0.448929 0.250000 Al\n0.852901 0.403972 0.250000 Al\n0.752948 0.247052 0.000000 Al\n0.752948 0.505895 0.000000 Al\n0.494105 0.247052 0.000000 Al\n0.247052 0.752948 0.000000 Al\n0.505895 0.752948 0.000000 Al\n0.247052 0.494105 0.000000 Al\n0.247052 0.752948 0.500000 Al\n0.247052 0.494105 0.500000 Al\n0.505895 0.752948 0.500000 Al\n0.752948 0.247052 0.500000 Al\n0.494105 0.247052 0.500000 Al\n0.752948 0.505895 0.500000 Al\n0.666667 0.333333 0.873915 Al\n0.333333 0.666667 0.873915 Al\n0.333333 0.666667 0.126085 Al\n0.666667 0.333333 0.126085 Al\n0.333333 0.666667 0.373915 Al\n0.666667 0.333333 0.373915 Al\n0.666667 0.333333 0.626085 Al\n0.333333 0.666667 0.626085 Al\n0.852605 0.852605 0.750000 Al\n0.147395 0.000000 0.750000 Al\n0.000000 0.147395 0.750000 Al\n0.147395 0.147395 0.250000 Al\n0.852605 0.000000 0.250000 Al\n0.000000 0.852605 0.250000 Al\n0.270487 0.270487 0.750000 Mo\n0.729513 0.000000 0.750000 Mo\n0.000000 0.729513 0.750000 Mo\n0.729513 0.729513 0.250000 Mo\n0.270487 0.000000 0.250000 Mo\n0.000000 0.270487 0.250000 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Er",
"Al",
"Mo"
],
"chemical_system": "Al-Er-Mo",
"density": 4.548047788271321,
"density_atomic": 0.05698153732047282,
"volume": 1860.251670709407,
"volume_molar": 10.568582462299263,
"formula_full": "Er12 Al86 Mo8",
"formula_reduced": "Er6Al43Mo4",
"formula_anonymous": "A4B6C43",
"energy": -496.75803594,
"energy_per_atom": -4.686396565471698,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.75803594,
"band_gap": 0.0155000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4670438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.847000Z",
"spacegroup": 193
},
{
"id": "mp-1203150",
"created_at": "2022-09-04T14:46:33.822859Z",
"structure_string": "Tm12 Al86 Mo8\n1.0\n5.515636 -9.553362 0.000000\n5.515636 9.553362 0.000000\n0.000000 0.000000 17.524111\nTm Al Mo\n12 86 8\ndirect\n0.468924 0.468924 0.904740 Tm\n0.531076 0.000000 0.904740 Tm\n0.000000 0.531076 0.904740 Tm\n0.531076 0.531076 0.095260 Tm\n0.468924 0.000000 0.095260 Tm\n0.000000 0.468924 0.095260 Tm\n0.531076 0.531076 0.404740 Tm\n0.468924 0.000000 0.404740 Tm\n0.000000 0.468924 0.404740 Tm\n0.468924 0.468924 0.595260 Tm\n0.531076 0.000000 0.595260 Tm\n0.000000 0.531076 0.595260 Tm\n0.841887 0.236712 0.836748 Al\n0.763288 0.605175 0.836748 Al\n0.394825 0.158113 0.836748 Al\n0.236712 0.841887 0.836748 Al\n0.605175 0.763288 0.836748 Al\n0.158113 0.394825 0.836748 Al\n0.158113 0.763288 0.163252 Al\n0.236712 0.394825 0.163252 Al\n0.605175 0.841887 0.163252 Al\n0.763288 0.158113 0.163252 Al\n0.394825 0.236712 0.163252 Al\n0.841887 0.605175 0.163252 Al\n0.158113 0.763288 0.336748 Al\n0.236712 0.394825 0.336748 Al\n0.605175 0.841887 0.336748 Al\n0.763288 0.158113 0.336748 Al\n0.394825 0.236712 0.336748 Al\n0.841887 0.605175 0.336748 Al\n0.841887 0.236712 0.663252 Al\n0.763288 0.605175 0.663252 Al\n0.394825 0.158113 0.663252 Al\n0.236712 0.841887 0.663252 Al\n0.605175 0.763288 0.663252 Al\n0.158113 0.394825 0.663252 Al\n0.840706 0.840706 0.385305 Al\n0.159294 0.000000 0.385305 Al\n0.000000 0.159294 0.385305 Al\n0.159294 0.159294 0.614695 Al\n0.840706 0.000000 0.614695 Al\n0.000000 0.840706 0.614695 Al\n0.159294 0.159294 0.885305 Al\n0.840706 0.000000 0.885305 Al\n0.000000 0.840706 0.885305 Al\n0.840706 0.840706 0.114695 Al\n0.159294 0.000000 0.114695 Al\n0.000000 0.159294 0.114695 Al\n0.745388 0.745388 0.969507 Al\n0.254612 0.000000 0.969507 Al\n0.000000 0.254612 0.969507 Al\n0.254612 0.254612 0.030493 Al\n0.745388 0.000000 0.030493 Al\n0.000000 0.745388 0.030493 Al\n0.254612 0.254612 0.469507 Al\n0.745388 0.000000 0.469507 Al\n0.000000 0.745388 0.469507 Al\n0.745388 0.745388 0.530493 Al\n0.254612 0.000000 0.530493 Al\n0.000000 0.254612 0.530493 Al\n0.852743 0.448712 0.750000 Al\n0.551288 0.404031 0.750000 Al\n0.595969 0.147257 0.750000 Al\n0.448712 0.852743 0.750000 Al\n0.404031 0.551288 0.750000 Al\n0.147257 0.595969 0.750000 Al\n0.147257 0.551288 0.250000 Al\n0.448712 0.595969 0.250000 Al\n0.404031 0.852743 0.250000 Al\n0.551288 0.147257 0.250000 Al\n0.595969 0.448712 0.250000 Al\n0.852743 0.404031 0.250000 Al\n0.752980 0.247020 0.000000 Al\n0.752980 0.505959 0.000000 Al\n0.494041 0.247020 0.000000 Al\n0.247020 0.752980 0.000000 Al\n0.505959 0.752980 0.000000 Al\n0.247020 0.494041 0.000000 Al\n0.247020 0.752980 0.500000 Al\n0.247020 0.494041 0.500000 Al\n0.505959 0.752980 0.500000 Al\n0.752980 0.247020 0.500000 Al\n0.494041 0.247020 0.500000 Al\n0.752980 0.505959 0.500000 Al\n0.666667 0.333333 0.873878 Al\n0.333333 0.666667 0.873878 Al\n0.333333 0.666667 0.126122 Al\n0.666667 0.333333 0.126122 Al\n0.333333 0.666667 0.373878 Al\n0.666667 0.333333 0.373878 Al\n0.666667 0.333333 0.626122 Al\n0.333333 0.666667 0.626122 Al\n0.852843 0.852843 0.750000 Al\n0.147157 0.000000 0.750000 Al\n0.000000 0.147157 0.750000 Al\n0.147157 0.147157 0.250000 Al\n0.852843 0.000000 0.250000 Al\n0.000000 0.852843 0.250000 Al\n0.271573 0.271573 0.750000 Mo\n0.728427 0.000000 0.750000 Mo\n0.000000 0.728427 0.750000 Mo\n0.728427 0.728427 0.250000 Mo\n0.271573 0.000000 0.250000 Mo\n0.000000 0.271573 0.250000 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Mo"
],
"chemical_system": "Al-Mo-Tm",
"density": 4.599271425552179,
"density_atomic": 0.05739684783788006,
"volume": 1846.7913133383508,
"volume_molar": 10.492110606857372,
"formula_full": "Tm12 Al86 Mo8",
"formula_reduced": "Tm6Al43Mo4",
"formula_anonymous": "A4B6C43",
"energy": -495.19420078,
"energy_per_atom": -4.6716434035849055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.19420078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4262947,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.569000Z",
"spacegroup": 193
},
{
"id": "mp-1201295",
"created_at": "2022-09-04T14:46:34.523010Z",
"structure_string": "Th12 Al86 Mo8\n1.0\n5.560990 -9.631917 0.000000\n5.560990 9.631917 0.000000\n0.000000 0.000000 17.966878\nTh Al Mo\n12 86 8\ndirect\n0.471956 0.471956 0.904623 Th\n0.528044 0.000000 0.904623 Th\n0.000000 0.528044 0.904623 Th\n0.528044 0.528044 0.095377 Th\n0.471956 0.000000 0.095377 Th\n0.000000 0.471956 0.095377 Th\n0.528044 0.528044 0.404623 Th\n0.471956 0.000000 0.404623 Th\n0.000000 0.471956 0.404623 Th\n0.471956 0.471956 0.595377 Th\n0.528044 0.000000 0.595377 Th\n0.000000 0.528044 0.595377 Th\n0.840713 0.233635 0.834335 Al\n0.766365 0.607077 0.834335 Al\n0.392923 0.159287 0.834335 Al\n0.233635 0.840713 0.834335 Al\n0.607077 0.766365 0.834335 Al\n0.159287 0.392923 0.834335 Al\n0.159287 0.766365 0.165665 Al\n0.233635 0.392923 0.165665 Al\n0.607077 0.840713 0.165665 Al\n0.766365 0.159287 0.165665 Al\n0.392923 0.233635 0.165665 Al\n0.840713 0.607077 0.165665 Al\n0.159287 0.766365 0.334335 Al\n0.233635 0.392923 0.334335 Al\n0.607077 0.840713 0.334335 Al\n0.766365 0.159287 0.334335 Al\n0.392923 0.233635 0.334335 Al\n0.840713 0.607077 0.334335 Al\n0.840713 0.233635 0.665665 Al\n0.766365 0.607077 0.665665 Al\n0.392923 0.159287 0.665665 Al\n0.233635 0.840713 0.665665 Al\n0.607077 0.766365 0.665665 Al\n0.159287 0.392923 0.665665 Al\n0.841742 0.841742 0.385128 Al\n0.158258 0.000000 0.385128 Al\n0.000000 0.158258 0.385128 Al\n0.158258 0.158258 0.614872 Al\n0.841742 0.000000 0.614872 Al\n0.000000 0.841742 0.614872 Al\n0.158258 0.158258 0.885128 Al\n0.841742 0.000000 0.885128 Al\n0.000000 0.841742 0.885128 Al\n0.841742 0.841742 0.114872 Al\n0.158258 0.000000 0.114872 Al\n0.000000 0.158258 0.114872 Al\n0.748785 0.748785 0.968902 Al\n0.251215 0.000000 0.968902 Al\n0.000000 0.251215 0.968902 Al\n0.251215 0.251215 0.031098 Al\n0.748785 0.000000 0.031098 Al\n0.000000 0.748785 0.031098 Al\n0.251215 0.251215 0.468902 Al\n0.748785 0.000000 0.468902 Al\n0.000000 0.748785 0.468902 Al\n0.748785 0.748785 0.531098 Al\n0.251215 0.000000 0.531098 Al\n0.000000 0.251215 0.531098 Al\n0.851733 0.447138 0.750000 Al\n0.552862 0.404595 0.750000 Al\n0.595405 0.148267 0.750000 Al\n0.447138 0.851733 0.750000 Al\n0.404595 0.552862 0.750000 Al\n0.148267 0.595405 0.750000 Al\n0.148267 0.552862 0.250000 Al\n0.447138 0.595405 0.250000 Al\n0.404595 0.851733 0.250000 Al\n0.552862 0.148267 0.250000 Al\n0.595405 0.447138 0.250000 Al\n0.851733 0.404595 0.250000 Al\n0.753226 0.246774 0.000000 Al\n0.753226 0.506453 0.000000 Al\n0.493547 0.246774 0.000000 Al\n0.246774 0.753226 0.000000 Al\n0.506453 0.753226 0.000000 Al\n0.246774 0.493547 0.000000 Al\n0.246774 0.753226 0.500000 Al\n0.246774 0.493547 0.500000 Al\n0.506453 0.753226 0.500000 Al\n0.753226 0.246774 0.500000 Al\n0.493547 0.246774 0.500000 Al\n0.753226 0.506453 0.500000 Al\n0.666667 0.333333 0.872130 Al\n0.333333 0.666667 0.872130 Al\n0.333333 0.666667 0.127870 Al\n0.666667 0.333333 0.127870 Al\n0.333333 0.666667 0.372130 Al\n0.666667 0.333333 0.372130 Al\n0.666667 0.333333 0.627870 Al\n0.333333 0.666667 0.627870 Al\n0.853539 0.853539 0.750000 Al\n0.146461 0.000000 0.750000 Al\n0.000000 0.146461 0.750000 Al\n0.146461 0.146461 0.250000 Al\n0.853539 0.000000 0.250000 Al\n0.000000 0.853539 0.250000 Al\n0.268533 0.268533 0.750000 Mo\n0.731467 0.000000 0.750000 Mo\n0.000000 0.731467 0.750000 Mo\n0.731467 0.731467 0.250000 Mo\n0.268533 0.000000 0.250000 Mo\n0.000000 0.268533 0.250000 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Th",
"Al",
"Mo"
],
"chemical_system": "Al-Mo-Th",
"density": 5.066364789345296,
"density_atomic": 0.0550729582291113,
"volume": 1924.7195612595388,
"volume_molar": 10.934841623990929,
"formula_full": "Th12 Al86 Mo8",
"formula_reduced": "Th6Al43Mo4",
"formula_anonymous": "A4B6C43",
"energy": -529.20556665,
"energy_per_atom": -4.992505345754718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.20556665,
"band_gap": 0.0340000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0986832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.003000Z",
"spacegroup": 193
},
{
"id": "mp-1205140",
"created_at": "2022-09-04T14:46:34.838679Z",
"structure_string": "Nd12 Al86 Cr8\n1.0\n5.535915 -9.588486 0.000000\n5.535915 9.588486 0.000000\n0.000000 0.000000 17.828373\nNd Al Cr\n12 86 8\ndirect\n0.471196 0.471196 0.905056 Nd\n0.528804 0.000000 0.905056 Nd\n0.000000 0.528804 0.905056 Nd\n0.528804 0.528804 0.094944 Nd\n0.471196 0.000000 0.094944 Nd\n0.000000 0.471196 0.094944 Nd\n0.528804 0.528804 0.405056 Nd\n0.471196 0.000000 0.405056 Nd\n0.000000 0.471196 0.405056 Nd\n0.471196 0.471196 0.594944 Nd\n0.528804 0.000000 0.594944 Nd\n0.000000 0.528804 0.594944 Nd\n0.842336 0.230942 0.833058 Al\n0.769058 0.611394 0.833058 Al\n0.388606 0.157664 0.833058 Al\n0.230942 0.842336 0.833058 Al\n0.611394 0.769058 0.833058 Al\n0.157664 0.388606 0.833058 Al\n0.157664 0.769058 0.166942 Al\n0.230942 0.388606 0.166942 Al\n0.611394 0.842336 0.166942 Al\n0.769058 0.157664 0.166942 Al\n0.388606 0.230942 0.166942 Al\n0.842336 0.611394 0.166942 Al\n0.157664 0.769058 0.333058 Al\n0.230942 0.388606 0.333058 Al\n0.611394 0.842336 0.333058 Al\n0.769058 0.157664 0.333058 Al\n0.388606 0.230942 0.333058 Al\n0.842336 0.611394 0.333058 Al\n0.842336 0.230942 0.666942 Al\n0.769058 0.611394 0.666942 Al\n0.388606 0.157664 0.666942 Al\n0.230942 0.842336 0.666942 Al\n0.611394 0.769058 0.666942 Al\n0.157664 0.388606 0.666942 Al\n0.844789 0.844789 0.384486 Al\n0.155211 0.000000 0.384486 Al\n0.000000 0.155211 0.384486 Al\n0.155211 0.155211 0.615514 Al\n0.844789 0.000000 0.615514 Al\n0.000000 0.844789 0.615514 Al\n0.155211 0.155211 0.884486 Al\n0.844789 0.000000 0.884486 Al\n0.000000 0.844789 0.884486 Al\n0.844789 0.844789 0.115514 Al\n0.155211 0.000000 0.115514 Al\n0.000000 0.155211 0.115514 Al\n0.751220 0.751220 0.968617 Al\n0.248780 0.000000 0.968617 Al\n0.000000 0.248780 0.968617 Al\n0.248780 0.248780 0.031383 Al\n0.751220 0.000000 0.031383 Al\n0.000000 0.751220 0.031383 Al\n0.248780 0.248780 0.468617 Al\n0.751220 0.000000 0.468617 Al\n0.000000 0.751220 0.468617 Al\n0.751220 0.751220 0.531383 Al\n0.248780 0.000000 0.531383 Al\n0.000000 0.248780 0.531383 Al\n0.856908 0.454720 0.750000 Al\n0.545280 0.402187 0.750000 Al\n0.597813 0.143092 0.750000 Al\n0.454720 0.856908 0.750000 Al\n0.402187 0.545280 0.750000 Al\n0.143092 0.597813 0.750000 Al\n0.143092 0.545280 0.250000 Al\n0.454720 0.597813 0.250000 Al\n0.402187 0.856908 0.250000 Al\n0.545280 0.143092 0.250000 Al\n0.597813 0.454720 0.250000 Al\n0.856908 0.402187 0.250000 Al\n0.752671 0.247329 0.000000 Al\n0.752671 0.505342 0.000000 Al\n0.494658 0.247329 0.000000 Al\n0.247329 0.752671 0.000000 Al\n0.505342 0.752671 0.000000 Al\n0.247329 0.494658 0.000000 Al\n0.247329 0.752671 0.500000 Al\n0.247329 0.494658 0.500000 Al\n0.505342 0.752671 0.500000 Al\n0.752671 0.247329 0.500000 Al\n0.494658 0.247329 0.500000 Al\n0.752671 0.505342 0.500000 Al\n0.666667 0.333333 0.869623 Al\n0.333333 0.666667 0.869623 Al\n0.333333 0.666667 0.130377 Al\n0.666667 0.333333 0.130377 Al\n0.333333 0.666667 0.369623 Al\n0.666667 0.333333 0.369623 Al\n0.666667 0.333333 0.630377 Al\n0.333333 0.666667 0.630377 Al\n0.856014 0.856014 0.750000 Al\n0.143986 0.000000 0.750000 Al\n0.000000 0.143986 0.750000 Al\n0.143986 0.143986 0.250000 Al\n0.856014 0.000000 0.250000 Al\n0.000000 0.856014 0.250000 Al\n0.265386 0.265386 0.750000 Cr\n0.734614 0.000000 0.750000 Cr\n0.000000 0.734614 0.750000 Cr\n0.734614 0.734614 0.250000 Cr\n0.265386 0.000000 0.250000 Cr\n0.000000 0.265386 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Nd",
"density": 3.9193279998474884,
"density_atomic": 0.05600472979114097,
"volume": 1892.6972845919786,
"volume_molar": 10.752914588568562,
"formula_full": "Nd12 Al86 Cr8",
"formula_reduced": "Nd6Al43Cr4",
"formula_anonymous": "A4B6C43",
"energy": -484.03471966,
"energy_per_atom": -4.566365279811321,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.03471966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.890177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.685000Z",
"spacegroup": 193
},
{
"id": "mp-1105552",
"created_at": "2022-09-04T14:46:35.055983Z",
"structure_string": "Nb10 Ga6\n1.0\n3.897323 -6.750361 0.000000\n3.897323 6.750361 0.000000\n0.000000 0.000000 5.300213\nNb Ga\n10 6\ndirect\n0.666667 0.333333 0.000000 Nb\n0.333333 0.666667 0.000000 Nb\n0.333333 0.666667 0.500000 Nb\n0.666667 0.333333 0.500000 Nb\n0.755521 0.755521 0.750000 Nb\n0.244479 0.000000 0.750000 Nb\n0.000000 0.244479 0.750000 Nb\n0.244479 0.244479 0.250000 Nb\n0.755521 0.000000 0.250000 Nb\n0.000000 0.755521 0.250000 Nb\n0.395381 0.395381 0.750000 Ga\n0.604619 0.000000 0.750000 Ga\n0.000000 0.604619 0.750000 Ga\n0.604619 0.604619 0.250000 Ga\n0.395381 0.000000 0.250000 Ga\n0.000000 0.395381 0.250000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nb",
"Ga"
],
"chemical_system": "Ga-Nb",
"density": 8.022865335964202,
"density_atomic": 0.05737243262509838,
"volume": 278.879581497832,
"volume_molar": 10.496575592936477,
"formula_full": "Nb10 Ga6",
"formula_reduced": "Nb5Ga3",
"formula_anonymous": "A3B5",
"energy": -123.09393221,
"energy_per_atom": -7.693370763125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.09393221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.863000Z",
"spacegroup": 193
},
{
"id": "mp-554032",
"created_at": "2022-09-04T14:46:35.171148Z",
"structure_string": "Ti6 O2\n1.0\n2.563423 -4.439978 0.000000\n2.563423 4.439978 0.000000\n0.000000 0.000000 4.911188\nTi O\n6 2\ndirect\n0.329707 0.000000 0.250000 Ti\n0.670293 0.000000 0.750000 Ti\n0.670293 0.670293 0.250000 Ti\n0.000000 0.670293 0.750000 Ti\n0.000000 0.329707 0.250000 Ti\n0.329707 0.329707 0.750000 Ti\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.741277982385064,
"density_atomic": 0.07156033043044714,
"volume": 111.79378227963295,
"volume_molar": 8.415473662259291,
"formula_full": "Ti6 O2",
"formula_reduced": "Ti3O",
"formula_anonymous": "AB3",
"energy": -68.96416583,
"energy_per_atom": -8.62052072875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.59016583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0102363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.501000Z",
"spacegroup": 193
},
{
"id": "mp-1188779",
"created_at": "2022-09-04T14:46:35.745217Z",
"structure_string": "Nd10 Sb6\n1.0\n0.000000 0.000000 -6.479161\n-4.679368 -8.104903 0.000000\n-4.675384 8.102603 0.000000\nNd Sb\n10 6\ndirect\n0.500001 0.333330 0.666684 Nd\n0.500001 0.666646 0.333316 Nd\n0.000001 0.666670 0.333316 Nd\n0.000001 0.333354 0.666684 Nd\n0.750000 0.250498 0.000000 Nd\n0.750000 0.749580 0.749524 Nd\n0.750000 0.000057 0.250476 Nd\n0.250000 0.749502 0.000000 Nd\n0.250000 0.250420 0.250476 Nd\n0.250000 0.999943 0.749524 Nd\n0.749997 0.612402 0.000000 Sb\n0.750001 0.387635 0.387629 Sb\n0.750001 0.000006 0.612371 Sb\n0.249997 0.387598 0.000000 Sb\n0.250001 0.612365 0.612371 Sb\n0.250001 0.999994 0.387629 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nd",
"Sb"
],
"chemical_system": "Nd-Sb",
"density": 7.34628219532132,
"density_atomic": 0.03257487539375075,
"volume": 491.1760922060037,
"volume_molar": 18.487072282570583,
"formula_full": "Nd10 Sb6",
"formula_reduced": "Nd5Sb3",
"formula_anonymous": "A3B5",
"energy": -89.07447311,
"energy_per_atom": -5.567154569375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.92247311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039387,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.617000Z",
"spacegroup": 193
},
{
"id": "mp-1190256",
"created_at": "2022-09-04T14:46:38.780186Z",
"structure_string": "Pr10 Sb6\n1.0\n0.000000 0.000000 -6.508967\n-4.721382 -8.177673 0.000000\n-4.731709 8.183636 0.000000\nPr Sb\n10 6\ndirect\n0.500000 0.333319 0.666641 Pr\n0.500000 0.666678 0.333359 Pr\n0.000000 0.666681 0.333359 Pr\n0.000000 0.333323 0.666641 Pr\n0.750007 0.252701 0.000000 Pr\n0.749997 0.747174 0.747289 Pr\n0.749997 0.999885 0.252711 Pr\n0.250007 0.747299 0.000000 Pr\n0.249997 0.252826 0.252711 Pr\n0.249997 0.000115 0.747289 Pr\n0.749997 0.614699 0.000000 Sb\n0.750001 0.385318 0.385308 Sb\n0.750001 0.000010 0.614692 Sb\n0.249997 0.385301 0.000000 Sb\n0.250001 0.614682 0.614692 Sb\n0.250001 0.999990 0.385308 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pr",
"Sb"
],
"chemical_system": "Pr-Sb",
"density": 7.058546966481388,
"density_atomic": 0.0317867551112811,
"volume": 503.35430414291045,
"volume_molar": 18.94544044812786,
"formula_full": "Pr10 Sb6",
"formula_reduced": "Pr5Sb3",
"formula_anonymous": "A3B5",
"energy": -89.16371089,
"energy_per_atom": -5.572731930625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.01171089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2479912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.581000Z",
"spacegroup": 193
}
]
}