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=formula_reduced&page=98",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=96",
"results": [
{
"id": "mp-11227",
"created_at": "2022-09-04T14:43:21.179861Z",
"structure_string": "Al12 W1\n1.0\n-3.794272 3.794272 3.794272\n3.794272 -3.794272 3.794272\n3.794272 3.794272 -3.794272\nAl W\n12 1\ndirect\n0.691467 0.877882 0.186415 Al\n0.813585 0.308533 0.122118 Al\n0.505052 0.813585 0.691467 Al\n0.813585 0.691467 0.505052 Al\n0.494948 0.186415 0.308533 Al\n0.186415 0.691467 0.877882 Al\n0.877882 0.186415 0.691467 Al\n0.122118 0.813585 0.308533 Al\n0.186415 0.308533 0.494948 Al\n0.691467 0.505052 0.813585 Al\n0.308533 0.494948 0.186415 Al\n0.308533 0.122118 0.813585 Al\n0.000000 0.000000 0.000000 W\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"W"
],
"chemical_system": "Al-W",
"density": 3.857812653895915,
"density_atomic": 0.059497398687504296,
"volume": 218.49694754352802,
"volume_molar": 10.121687490288169,
"formula_full": "Al12 W1",
"formula_reduced": "Al12W",
"formula_anonymous": "AB12",
"energy": -58.95746784,
"energy_per_atom": -4.535189833846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.95746784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.809000Z",
"spacegroup": 204
},
{
"id": "mp-1096823",
"created_at": "2022-09-04T14:39:59.367582Z",
"structure_string": "Al24 Zn2 S38\n1.0\n3.529246 -6.112833 0.000000\n3.529246 6.112833 0.000000\n0.000000 0.000000 27.517307\nAl Zn S\n24 2 38\ndirect\n0.168142 0.831858 0.610445 Al\n0.168142 0.336284 0.610445 Al\n0.663716 0.831858 0.610445 Al\n0.831858 0.168142 0.389555 Al\n0.831858 0.663716 0.389555 Al\n0.336284 0.168142 0.389555 Al\n0.831858 0.168142 0.110445 Al\n0.831858 0.663716 0.110445 Al\n0.336284 0.168142 0.110445 Al\n0.168142 0.831858 0.889555 Al\n0.168142 0.336284 0.889555 Al\n0.663716 0.831858 0.889555 Al\n0.333333 0.666667 0.473513 Al\n0.666667 0.333333 0.526487 Al\n0.666667 0.333333 0.973513 Al\n0.333333 0.666667 0.026487 Al\n0.333333 0.666667 0.309746 Al\n0.666667 0.333333 0.690254 Al\n0.666667 0.333333 0.809746 Al\n0.333333 0.666667 0.190254 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.155243 0.844757 0.445540 S\n0.155243 0.310486 0.445540 S\n0.689514 0.844757 0.445540 S\n0.844757 0.155243 0.554460 S\n0.844757 0.689514 0.554460 S\n0.310486 0.155243 0.554460 S\n0.844757 0.155243 0.945540 S\n0.844757 0.689514 0.945540 S\n0.310486 0.155243 0.945540 S\n0.155243 0.844757 0.054460 S\n0.155243 0.310486 0.054460 S\n0.689514 0.844757 0.054460 S\n0.510662 0.489338 0.344283 S\n0.510662 0.021325 0.344283 S\n0.978675 0.489338 0.344283 S\n0.489338 0.510662 0.655717 S\n0.489338 0.978675 0.655717 S\n0.021325 0.510662 0.655717 S\n0.489338 0.510662 0.844283 S\n0.489338 0.978675 0.844283 S\n0.021325 0.510662 0.844283 S\n0.510662 0.489338 0.155717 S\n0.510662 0.021325 0.155717 S\n0.978675 0.489338 0.155717 S\n0.333333 0.666667 0.556226 S\n0.666667 0.333333 0.443774 S\n0.666667 0.333333 0.056226 S\n0.333333 0.666667 0.943774 S\n0.000000 0.000000 0.346142 S\n0.000000 0.000000 0.653858 S\n0.000000 0.000000 0.846142 S\n0.000000 0.000000 0.153858 S\n0.183731 0.816269 0.250000 S\n0.183731 0.367462 0.250000 S\n0.632538 0.816269 0.250000 S\n0.816269 0.183731 0.750000 S\n0.816269 0.632538 0.750000 S\n0.367462 0.183731 0.750000 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 2.792756359787642,
"density_atomic": 0.05390382538929545,
"volume": 1187.2997795200915,
"volume_molar": 11.17200999466712,
"formula_full": "Al24 Zn2 S38",
"formula_reduced": "Al12ZnS19",
"formula_anonymous": "AB12C19",
"energy": -325.26510502,
"energy_per_atom": -5.0822672659375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.15110502,
"band_gap": 0.0672999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.984000Z",
"spacegroup": 194
},
{
"id": "mp-1198336",
"created_at": "2022-09-04T14:41:19.040854Z",
"structure_string": "Al78 Co24\n1.0\n8.179284 0.000000 0.000000\n0.000000 12.372003 0.000000\n0.000000 0.000000 14.306224\nAl Co\n78 24\ndirect\n0.500000 0.993995 0.316814 Al\n0.000000 0.006005 0.816814 Al\n0.500000 0.898995 0.478451 Al\n0.000000 0.101005 0.978452 Al\n0.500000 0.094490 0.125082 Al\n0.000000 0.905510 0.625082 Al\n0.500000 0.089766 0.939547 Al\n0.000000 0.910234 0.439547 Al\n0.500000 0.861485 0.169953 Al\n0.000000 0.138515 0.669953 Al\n0.500000 0.180263 0.652592 Al\n0.000000 0.819737 0.152592 Al\n0.500000 0.194603 0.332414 Al\n0.000000 0.805397 0.832414 Al\n0.500000 0.751191 0.913393 Al\n0.000000 0.248809 0.413393 Al\n0.500000 0.601266 0.349627 Al\n0.000000 0.398734 0.849627 Al\n0.500000 0.630741 0.657669 Al\n0.000000 0.369259 0.157669 Al\n0.500000 0.327779 0.173618 Al\n0.000000 0.672221 0.673618 Al\n0.500000 0.410087 0.891994 Al\n0.000000 0.589913 0.391994 Al\n0.500000 0.502577 0.508209 Al\n0.000000 0.497423 0.008209 Al\n0.500000 0.405829 0.707762 Al\n0.000000 0.594171 0.207762 Al\n0.500000 0.302067 0.488293 Al\n0.000000 0.697933 0.988293 Al\n0.500000 0.902622 0.742290 Al\n0.000000 0.097378 0.242290 Al\n0.500000 0.593558 0.089737 Al\n0.000000 0.406442 0.589737 Al\n0.720983 0.794924 0.598361 Al\n0.279017 0.794924 0.598361 Al\n0.779017 0.205076 0.098361 Al\n0.220983 0.205076 0.098361 Al\n0.708806 0.091592 0.782767 Al\n0.291194 0.091592 0.782767 Al\n0.791194 0.908408 0.282767 Al\n0.208806 0.908408 0.282767 Al\n0.732767 0.921241 0.906419 Al\n0.267233 0.921241 0.906419 Al\n0.767233 0.078759 0.406419 Al\n0.232767 0.078759 0.406419 Al\n0.750991 0.751786 0.414748 Al\n0.249009 0.751786 0.414748 Al\n0.749009 0.248214 0.914748 Al\n0.250991 0.248214 0.914748 Al\n0.720759 0.016193 0.593321 Al\n0.279241 0.016193 0.593321 Al\n0.779241 0.983807 0.093321 Al\n0.220759 0.983807 0.093321 Al\n0.721272 0.777937 0.047695 Al\n0.278728 0.777937 0.047695 Al\n0.778728 0.222063 0.547695 Al\n0.221272 0.222063 0.547695 Al\n0.714691 0.407685 0.044887 Al\n0.285309 0.407685 0.044887 Al\n0.785309 0.592315 0.544887 Al\n0.214691 0.592315 0.544887 Al\n0.722448 0.705367 0.231214 Al\n0.277552 0.705367 0.231214 Al\n0.777552 0.294633 0.731214 Al\n0.222448 0.294633 0.731214 Al\n0.729899 0.581140 0.923659 Al\n0.270101 0.581140 0.923659 Al\n0.770101 0.418860 0.423659 Al\n0.229899 0.418860 0.423659 Al\n0.720980 0.485315 0.237416 Al\n0.279020 0.485315 0.237416 Al\n0.779020 0.514685 0.737416 Al\n0.220980 0.514685 0.737416 Al\n0.720927 0.720697 0.779568 Al\n0.279073 0.720697 0.779568 Al\n0.779073 0.279303 0.279568 Al\n0.220927 0.279303 0.279568 Al\n0.500000 0.103325 0.497190 Co\n0.000000 0.896675 0.997190 Co\n0.500000 0.911436 0.014658 Co\n0.000000 0.088564 0.514658 Co\n0.500000 0.798480 0.323225 Co\n0.000000 0.201520 0.823225 Co\n0.500000 0.231661 0.812329 Co\n0.000000 0.768339 0.312329 Co\n0.500000 0.396100 0.331016 Co\n0.000000 0.603900 0.831016 Co\n0.500000 0.587365 0.814581 Co\n0.000000 0.412635 0.314581 Co\n0.500000 0.268904 0.016986 Co\n0.000000 0.731096 0.516986 Co\n0.500000 0.699886 0.505641 Co\n0.000000 0.300114 0.005641 Co\n0.724561 0.093100 0.237102 Co\n0.275439 0.093100 0.237102 Co\n0.775439 0.906900 0.737102 Co\n0.224560 0.906900 0.737102 Co\n0.721647 0.406779 0.592457 Co\n0.278353 0.406779 0.592457 Co\n0.778353 0.593221 0.092457 Co\n0.221647 0.593221 0.092457 Co\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Al",
"Co"
],
"chemical_system": "Al-Co",
"density": 4.036293085666077,
"density_atomic": 0.07045630225030503,
"volume": 1447.7058366990643,
"volume_molar": 8.547341497720922,
"formula_full": "Al78 Co24",
"formula_reduced": "Al13Co4",
"formula_anonymous": "A4B13",
"energy": -502.13113027,
"energy_per_atom": -4.922854218333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.13113027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0269118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.175000Z",
"spacegroup": 31
},
{
"id": "mp-30751",
"created_at": "2022-09-04T14:43:19.959223Z",
"structure_string": "Al78 Co24\n1.0\n8.202240 0.000000 0.000000\n0.000000 12.388164 0.000000\n0.000000 0.000000 14.443812\nAl Co\n78 24\ndirect\n0.000000 0.755440 0.403720 Al\n0.500000 0.744560 0.903720 Al\n0.000000 0.850560 0.564952 Al\n0.500000 0.649440 0.064952 Al\n0.000000 0.656134 0.209816 Al\n0.500000 0.843866 0.709816 Al\n0.000000 0.659830 0.024959 Al\n0.500000 0.840170 0.524959 Al\n0.000000 0.885762 0.256210 Al\n0.500000 0.614238 0.756210 Al\n0.000000 0.570662 0.739165 Al\n0.500000 0.929338 0.239165 Al\n0.000000 0.554241 0.421610 Al\n0.500000 0.945759 0.921610 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.149440 0.435048 Al\n0.500000 0.350560 0.935048 Al\n0.000000 0.114238 0.743790 Al\n0.500000 0.385762 0.243790 Al\n0.000000 0.429338 0.260835 Al\n0.500000 0.070662 0.760835 Al\n0.000000 0.340170 0.975041 Al\n0.500000 0.159830 0.475041 Al\n0.000000 0.244560 0.596280 Al\n0.500000 0.255440 0.096280 Al\n0.000000 0.343866 0.790184 Al\n0.500000 0.156134 0.290184 Al\n0.000000 0.445759 0.578390 Al\n0.500000 0.054241 0.078390 Al\n0.000000 0.847930 0.829349 Al\n0.500000 0.652070 0.329349 Al\n0.000000 0.152070 0.170651 Al\n0.500000 0.347930 0.670651 Al\n0.221621 0.955183 0.683504 Al\n0.278379 0.544817 0.183504 Al\n0.778379 0.955183 0.683504 Al\n0.721621 0.544817 0.183504 Al\n0.209735 0.658572 0.868216 Al\n0.290265 0.841428 0.368216 Al\n0.790265 0.658572 0.868216 Al\n0.709735 0.841428 0.368216 Al\n0.231503 0.829168 0.992018 Al\n0.268497 0.670832 0.492018 Al\n0.768497 0.829168 0.992018 Al\n0.731503 0.670832 0.492018 Al\n0.250784 0.000000 0.500000 Al\n0.249216 0.500000 0.000000 Al\n0.749216 0.000000 0.500000 Al\n0.750784 0.500000 0.000000 Al\n0.219761 0.734313 0.679062 Al\n0.280239 0.765687 0.179062 Al\n0.780239 0.734313 0.679062 Al\n0.719761 0.765687 0.179062 Al\n0.220783 0.971360 0.134176 Al\n0.279217 0.528640 0.634176 Al\n0.779217 0.971360 0.134176 Al\n0.720783 0.528640 0.634176 Al\n0.209735 0.341428 0.131784 Al\n0.290265 0.158572 0.631784 Al\n0.790265 0.341428 0.131784 Al\n0.709735 0.158572 0.631784 Al\n0.221621 0.044817 0.316496 Al\n0.278379 0.455183 0.816496 Al\n0.778379 0.044817 0.316496 Al\n0.721621 0.455183 0.816496 Al\n0.231503 0.170832 0.007982 Al\n0.268497 0.329168 0.507982 Al\n0.768497 0.170832 0.007982 Al\n0.731503 0.329168 0.507982 Al\n0.219761 0.265687 0.320938 Al\n0.280239 0.234313 0.820938 Al\n0.780239 0.265687 0.320938 Al\n0.719761 0.234313 0.820938 Al\n0.220783 0.028640 0.865824 Al\n0.279217 0.471360 0.365824 Al\n0.779217 0.028640 0.865824 Al\n0.720783 0.471360 0.365824 Al\n0.000000 0.645885 0.583504 Co\n0.500000 0.854115 0.083504 Co\n0.000000 0.837449 0.100603 Co\n0.500000 0.662551 0.600603 Co\n0.000000 0.950705 0.409034 Co\n0.500000 0.549295 0.909034 Co\n0.000000 0.518739 0.897757 Co\n0.500000 0.981261 0.397757 Co\n0.000000 0.354115 0.416496 Co\n0.500000 0.145885 0.916496 Co\n0.000000 0.162551 0.899397 Co\n0.500000 0.337449 0.399397 Co\n0.000000 0.481261 0.102243 Co\n0.500000 0.018739 0.602243 Co\n0.000000 0.049295 0.590966 Co\n0.500000 0.450705 0.090966 Co\n0.222625 0.656743 0.322802 Co\n0.277375 0.843257 0.822802 Co\n0.777375 0.656743 0.322802 Co\n0.722625 0.843257 0.822802 Co\n0.222625 0.343257 0.677198 Co\n0.277375 0.156743 0.177198 Co\n0.777375 0.343257 0.677198 Co\n0.722625 0.156743 0.177198 Co\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Al",
"Co"
],
"chemical_system": "Al-Co",
"density": 3.98145465084436,
"density_atomic": 0.06949905924125457,
"volume": 1467.6457654761016,
"volume_molar": 8.665068025014738,
"formula_full": "Al78 Co24",
"formula_reduced": "Al13Co4",
"formula_anonymous": "A4B13",
"energy": -502.28260959,
"energy_per_atom": -4.924339309705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.28260959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.023473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.071000Z",
"spacegroup": 58
},
{
"id": "mp-505572",
"created_at": "2022-09-04T14:44:09.325222Z",
"structure_string": "Al13 Cr4 Si4\n1.0\n0.000000 5.455408 5.455408\n5.455408 0.000000 5.455408\n5.455408 5.455408 0.000000\nAl Cr Si\n13 4 4\ndirect\n0.250000 0.250000 0.250000 Al\n0.559281 0.559281 0.940719 Al\n0.940719 0.559281 0.559281 Al\n0.559281 0.940719 0.940719 Al\n0.940719 0.940719 0.559281 Al\n0.940719 0.559281 0.940719 Al\n0.559281 0.940719 0.559281 Al\n0.309085 0.309085 0.690915 Al\n0.690915 0.309085 0.309085 Al\n0.309085 0.690915 0.690915 Al\n0.690915 0.690915 0.309085 Al\n0.690915 0.309085 0.690915 Al\n0.309085 0.690915 0.309085 Al\n0.907752 0.276743 0.907752 Cr\n0.907752 0.907752 0.276743 Cr\n0.276743 0.907752 0.907752 Cr\n0.907752 0.907752 0.907752 Cr\n0.122555 0.632335 0.122555 Si\n0.122555 0.122555 0.632335 Si\n0.632335 0.122555 0.122555 Si\n0.122555 0.122555 0.122555 Si\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Si"
],
"chemical_system": "Al-Cr-Si",
"density": 3.431751497949729,
"density_atomic": 0.06467070425503835,
"volume": 324.7219933957026,
"volume_molar": 9.31200739093672,
"formula_full": "Al13 Cr4 Si4",
"formula_reduced": "Al13(CrSi)4",
"formula_anonymous": "A4B4C13",
"energy": -112.54534217,
"energy_per_atom": -5.359302008095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.82934217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8924858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.485000Z",
"spacegroup": 216
},
{
"id": "mp-1262123",
"created_at": "2022-09-04T14:43:59.024239Z",
"structure_string": "Al13 Cu3 S24\n1.0\n3.528711 6.064996 0.000000\n-3.528711 6.064996 0.000000\n0.000000 0.073964 17.260904\nAl Cu S\n13 3 24\ndirect\n0.339185 0.821553 0.162781 Al\n0.004503 0.492653 0.499327 Al\n0.667903 0.162952 0.835931 Al\n0.163572 0.163572 0.339013 Al\n0.836886 0.836886 0.667679 Al\n0.821553 0.339185 0.162781 Al\n0.492653 0.004503 0.499327 Al\n0.162952 0.667903 0.835931 Al\n0.339402 0.339402 0.162509 Al\n0.668805 0.668805 0.835857 Al\n0.830440 0.830440 0.293776 Al\n0.492740 0.492740 0.624815 Al\n0.166362 0.166362 0.950950 Al\n0.833746 0.833746 0.044790 Cu\n0.503546 0.503546 0.376887 Cu\n0.166407 0.166407 0.705933 Cu\n0.657203 0.657203 0.085468 S\n0.323820 0.323820 0.418090 S\n0.990513 0.990513 0.753537 S\n0.184912 0.657801 0.085458 S\n0.851425 0.326896 0.419250 S\n0.521938 0.988155 0.752231 S\n0.499656 0.499656 0.242653 S\n0.170041 0.170041 0.577154 S\n0.833167 0.833167 0.910603 S\n0.657801 0.184912 0.085458 S\n0.326896 0.851425 0.419250 S\n0.988155 0.521938 0.752231 S\n0.012497 0.475777 0.246787 S\n0.675247 0.146096 0.580839 S\n0.342960 0.813546 0.913586 S\n0.166501 0.166501 0.090032 S\n0.831649 0.831649 0.423641 S\n0.500567 0.500567 0.758108 S\n0.475777 0.012497 0.246787 S\n0.146096 0.675247 0.580839 S\n0.813546 0.342960 0.913586 S\n0.010463 0.010463 0.247413 S\n0.675937 0.675937 0.580778 S\n0.343492 0.343492 0.913390 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Cu",
"S"
],
"chemical_system": "Al-Cu-S",
"density": 2.9464408928538304,
"density_atomic": 0.05414019908968758,
"volume": 738.8225509429102,
"volume_molar": 11.12323349610119,
"formula_full": "Al13 Cu3 S24",
"formula_reduced": "Al13(CuS8)3",
"formula_anonymous": "A3B13C24",
"energy": -204.01686054000004,
"energy_per_atom": -5.100421513500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.94486054000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0254667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.690000Z",
"spacegroup": 8
},
{
"id": "mp-1264143",
"created_at": "2022-09-04T14:39:10.078271Z",
"structure_string": "Al13 Cu3 Se24\n1.0\n3.740625 6.414092 0.000000\n-3.740625 6.414092 0.000000\n0.000000 0.112673 18.317456\nAl Cu Se\n13 3 24\ndirect\n0.667066 0.667066 0.091375 Al\n0.341251 0.341251 0.416477 Al\n0.003179 0.003179 0.747775 Al\n0.164344 0.672106 0.206514 Al\n0.828229 0.343662 0.542505 Al\n0.493558 0.013061 0.878739 Al\n0.997246 0.997246 0.373082 Al\n0.669317 0.669317 0.702231 Al\n0.672106 0.164344 0.206514 Al\n0.343662 0.828229 0.542505 Al\n0.013061 0.493558 0.878739 Al\n0.163635 0.163635 0.206600 Al\n0.493215 0.493215 0.879008 Al\n0.999432 0.999432 0.996756 Cu\n0.666187 0.666187 0.335562 Cu\n0.329090 0.329090 0.665528 Cu\n0.487997 0.487997 0.127003 Se\n0.156639 0.156639 0.461104 Se\n0.822363 0.822363 0.794346 Se\n0.023134 0.488813 0.126827 Se\n0.687905 0.154164 0.461596 Se\n0.358466 0.820303 0.795057 Se\n0.332576 0.332576 0.283201 Se\n0.999106 0.999106 0.617506 Se\n0.666813 0.666813 0.951146 Se\n0.488813 0.023134 0.126827 Se\n0.154164 0.687905 0.461596 Se\n0.820303 0.358466 0.795057 Se\n0.843948 0.313863 0.289561 Se\n0.508937 0.983303 0.621999 Se\n0.175990 0.647436 0.957518 Se\n0.000142 0.000142 0.130265 Se\n0.665561 0.665561 0.463986 Se\n0.333797 0.333797 0.798200 Se\n0.313863 0.843948 0.289561 Se\n0.983303 0.508937 0.621999 Se\n0.647436 0.175990 0.957518 Se\n0.841930 0.841930 0.288626 Se\n0.508330 0.508330 0.623510 Se\n0.176712 0.176712 0.957487 Se\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Cu",
"Se"
],
"chemical_system": "Al-Cu-Se",
"density": 4.60288317736191,
"density_atomic": 0.04550776237279199,
"volume": 878.9709252748285,
"volume_molar": 13.233216589881147,
"formula_full": "Al13 Cu3 Se24",
"formula_reduced": "Al13(CuSe8)3",
"formula_anonymous": "A3B13C24",
"energy": -180.91499023,
"energy_per_atom": -4.52287475575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.58699023000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5249737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.470000Z",
"spacegroup": 8
},
{
"id": "mp-1202900",
"created_at": "2022-09-04T14:43:58.415338Z",
"structure_string": "Al39 Fe12\n1.0\n0.000000 -8.039575 0.000000\n-7.349756 4.019787 2.348348\n0.001718 0.000000 -12.441743\nAl Fe\n39 12\ndirect\n0.065863 0.131725 0.173372 Al\n0.934137 0.868275 0.826628 Al\n0.322905 0.645810 0.281501 Al\n0.677095 0.354190 0.718499 Al\n0.237425 0.474850 0.534396 Al\n0.762575 0.525150 0.465604 Al\n0.073833 0.147666 0.580435 Al\n0.926167 0.852334 0.419565 Al\n0.240900 0.481800 0.961666 Al\n0.759100 0.518200 0.038334 Al\n0.479179 0.958358 0.829529 Al\n0.520821 0.041642 0.170471 Al\n0.500000 0.000000 0.500000 Al\n0.304748 0.609495 0.772768 Al\n0.695252 0.390505 0.227232 Al\n0.086965 0.173931 0.788458 Al\n0.913035 0.826069 0.211542 Al\n0.967846 0.371140 0.110620 Al\n0.403294 0.371140 0.110620 Al\n0.032154 0.628860 0.889380 Al\n0.596706 0.628860 0.889380 Al\n0.155764 0.735526 0.109709 Al\n0.579762 0.735526 0.109709 Al\n0.844236 0.264474 0.890291 Al\n0.420238 0.264474 0.890291 Al\n0.958072 0.356414 0.334262 Al\n0.398341 0.356414 0.334262 Al\n0.041928 0.643586 0.665738 Al\n0.601659 0.643586 0.665738 Al\n0.258558 0.983799 0.329907 Al\n0.725241 0.983799 0.329907 Al\n0.741442 0.016201 0.670093 Al\n0.274759 0.016201 0.670093 Al\n0.143671 0.726600 0.478095 Al\n0.582929 0.726600 0.478095 Al\n0.856329 0.273400 0.521905 Al\n0.417071 0.273400 0.521905 Al\n0.749848 0.000000 0.000000 Al\n0.250152 0.000000 0.000000 Al\n0.085486 0.170972 0.383035 Fe\n0.914514 0.829028 0.616965 Fe\n0.401480 0.802961 0.623398 Fe\n0.598520 0.197039 0.376602 Fe\n0.090678 0.181355 0.987867 Fe\n0.909322 0.818645 0.012133 Fe\n0.402193 0.804386 0.985274 Fe\n0.597807 0.195614 0.014726 Fe\n0.026157 0.639816 0.277846 Fe\n0.613659 0.639816 0.277846 Fe\n0.973843 0.360184 0.722154 Fe\n0.386341 0.360184 0.722154 Fe\n",
"nsites": 51,
"nelements": 2,
"elements": [
"Al",
"Fe"
],
"chemical_system": "Al-Fe",
"density": 3.890631342969375,
"density_atomic": 0.06937485664883124,
"volume": 735.1366541650245,
"volume_molar": 8.680581194543565,
"formula_full": "Al39 Fe12",
"formula_reduced": "Al13Fe4",
"formula_anonymous": "A4B13",
"energy": -264.38194941,
"energy_per_atom": -5.183959792352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.38194941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.124000Z",
"spacegroup": 12
},
{
"id": "mp-567929",
"created_at": "2022-09-04T14:43:37.852085Z",
"structure_string": "Al13 Os4\n1.0\n2.120676 8.855365 0.000000\n-2.120676 8.855365 0.000000\n0.000000 3.405754 7.037310\nAl Os\n13 4\ndirect\n0.869917 0.869917 0.155756 Al\n0.791673 0.791673 0.915108 Al\n0.588354 0.588354 0.199017 Al\n0.587589 0.587589 0.633226 Al\n0.130083 0.130083 0.844244 Al\n0.740984 0.740984 0.615042 Al\n0.085210 0.085210 0.430802 Al\n0.412411 0.412411 0.366774 Al\n0.500000 0.500000 0.000000 Al\n0.411646 0.411646 0.800983 Al\n0.259016 0.259016 0.384958 Al\n0.208327 0.208327 0.084892 Al\n0.914790 0.914790 0.569198 Al\n0.008278 0.008278 0.195737 Os\n0.294199 0.294199 0.708442 Os\n0.991722 0.991722 0.804263 Os\n0.705801 0.705801 0.291558 Os\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Al",
"Os"
],
"chemical_system": "Al-Os",
"density": 6.984115683995712,
"density_atomic": 0.06431784061536144,
"volume": 264.31235621955534,
"volume_molar": 9.3630953750672,
"formula_full": "Al13 Os4",
"formula_reduced": "Al13Os4",
"formula_anonymous": "A4B13",
"energy": -101.14656317,
"energy_per_atom": -5.949797833529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.14656317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.860000Z",
"spacegroup": 12
},
{
"id": "mp-1203489",
"created_at": "2022-09-04T14:43:18.115985Z",
"structure_string": "Al39 Rh12\n1.0\n0.000000 -8.330023 0.000000\n-7.462608 4.165011 2.483711\n-0.059606 0.000000 -12.912296\nAl Rh\n39 12\ndirect\n0.070944 0.141888 0.176121 Al\n0.929056 0.858112 0.823879 Al\n0.325663 0.651326 0.285559 Al\n0.674337 0.348674 0.714441 Al\n0.237904 0.475809 0.520234 Al\n0.762096 0.524191 0.479766 Al\n0.076359 0.152718 0.581074 Al\n0.923641 0.847282 0.418926 Al\n0.244368 0.488735 0.978098 Al\n0.755632 0.511265 0.021902 Al\n0.482029 0.964057 0.830357 Al\n0.517971 0.035943 0.169643 Al\n0.500000 0.000000 0.500000 Al\n0.300584 0.601167 0.769571 Al\n0.699416 0.398833 0.230429 Al\n0.086567 0.173134 0.785222 Al\n0.913433 0.826866 0.214778 Al\n0.965920 0.368314 0.114304 Al\n0.402394 0.368314 0.114304 Al\n0.034080 0.631686 0.885696 Al\n0.597606 0.631686 0.885696 Al\n0.152896 0.737544 0.110003 Al\n0.584648 0.737544 0.110003 Al\n0.847104 0.262456 0.889997 Al\n0.415352 0.262456 0.889997 Al\n0.959138 0.355414 0.329986 Al\n0.396276 0.355414 0.329986 Al\n0.040862 0.644586 0.670014 Al\n0.603724 0.644586 0.670014 Al\n0.261431 0.981993 0.327485 Al\n0.720562 0.981993 0.327485 Al\n0.738569 0.018007 0.672515 Al\n0.279438 0.018007 0.672515 Al\n0.141157 0.722776 0.480623 Al\n0.581619 0.722776 0.480623 Al\n0.858843 0.277224 0.519377 Al\n0.418381 0.277224 0.519377 Al\n0.750756 0.000000 0.000000 Al\n0.249244 0.000000 0.000000 Al\n0.081854 0.163709 0.385568 Rh\n0.918146 0.836291 0.614432 Rh\n0.397813 0.795626 0.627625 Rh\n0.602187 0.204374 0.372375 Rh\n0.089942 0.179884 0.979130 Rh\n0.910058 0.820116 0.020870 Rh\n0.398391 0.796783 0.977683 Rh\n0.601609 0.203217 0.022317 Rh\n0.038446 0.645222 0.280816 Rh\n0.606775 0.645222 0.280816 Rh\n0.961554 0.354778 0.719184 Rh\n0.393225 0.354778 0.719184 Rh\n",
"nsites": 51,
"nelements": 2,
"elements": [
"Al",
"Rh"
],
"chemical_system": "Al-Rh",
"density": 4.724283565650322,
"density_atomic": 0.06343999590857825,
"volume": 803.90925739489,
"volume_molar": 9.492656286860978,
"formula_full": "Al39 Rh12",
"formula_reduced": "Al13Rh4",
"formula_anonymous": "A4B13",
"energy": -265.1976525,
"energy_per_atom": -5.199953970588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.1976525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.984000Z",
"spacegroup": 12
},
{
"id": "mp-17880",
"created_at": "2022-09-04T14:47:08.865441Z",
"structure_string": "Al39 Ru12\n1.0\n4.109123 7.974228 0.000000\n-4.109123 7.974228 0.000000\n0.000000 3.905141 12.188718\nAl Ru\n39 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.749490 0.250510 0.000000 Al\n0.250510 0.749490 0.000000 Al\n0.932413 0.932413 0.174558 Al\n0.067587 0.067587 0.825442 Al\n0.677576 0.677576 0.283116 Al\n0.322424 0.322424 0.716884 Al\n0.764137 0.764137 0.539102 Al\n0.235863 0.235863 0.460898 Al\n0.927872 0.927872 0.580212 Al\n0.072128 0.072128 0.419788 Al\n0.760558 0.760558 0.956926 Al\n0.239442 0.239442 0.043074 Al\n0.518631 0.518631 0.829556 Al\n0.481369 0.481369 0.170444 Al\n0.690063 0.690063 0.773682 Al\n0.309937 0.309937 0.226318 Al\n0.917682 0.917682 0.785760 Al\n0.082318 0.082318 0.214240 Al\n0.593805 0.034439 0.109849 Al\n0.965561 0.406195 0.890151 Al\n0.406195 0.965561 0.890151 Al\n0.034439 0.593805 0.109849 Al\n0.416807 0.849145 0.108950 Al\n0.150855 0.583193 0.891050 Al\n0.583193 0.150855 0.891050 Al\n0.849145 0.416807 0.108950 Al\n0.599327 0.042867 0.335326 Al\n0.957133 0.400673 0.664674 Al\n0.400673 0.957133 0.664674 Al\n0.042867 0.599327 0.335326 Al\n0.276630 0.742053 0.329524 Al\n0.257947 0.723370 0.670476 Al\n0.723370 0.257947 0.670476 Al\n0.742053 0.276630 0.329524 Al\n0.413228 0.858837 0.480461 Al\n0.141163 0.586772 0.519539 Al\n0.586772 0.141163 0.519539 Al\n0.858837 0.413228 0.480461 Al\n0.914703 0.914703 0.382984 Ru\n0.085297 0.085297 0.617016 Ru\n0.598627 0.598627 0.624461 Ru\n0.401373 0.401373 0.375539 Ru\n0.908101 0.908101 0.987550 Ru\n0.091899 0.091899 0.012450 Ru\n0.599513 0.599513 0.984689 Ru\n0.400487 0.400487 0.015311 Ru\n0.384434 0.976943 0.278414 Ru\n0.023057 0.615566 0.721586 Ru\n0.615566 0.023057 0.721586 Ru\n0.976943 0.384434 0.278414 Ru\n",
"nsites": 51,
"nelements": 2,
"elements": [
"Al",
"Ru"
],
"chemical_system": "Al-Ru",
"density": 4.708846115989373,
"density_atomic": 0.06384756823316412,
"volume": 798.777485365672,
"volume_molar": 9.43205971135474,
"formula_full": "Al39 Ru12",
"formula_reduced": "Al13Ru4",
"formula_anonymous": "A4B13",
"energy": -284.73784285,
"energy_per_atom": -5.583094957843137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.73784285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.432000Z",
"spacegroup": 12
},
{
"id": "mp-1198152",
"created_at": "2022-09-04T14:41:08.263972Z",
"structure_string": "Al13 Si5 Cl1 O38\n1.0\n0.000000 6.991392 6.991392\n6.991392 0.000000 6.991392\n6.991392 6.991392 0.000000\nAl Si Cl O\n13 5 1 38\ndirect\n0.767477 0.400715 0.064330 Al\n0.767477 0.767477 0.064330 Al\n0.400715 0.767477 0.064330 Al\n0.767477 0.064330 0.400715 Al\n0.400715 0.064330 0.767477 Al\n0.767477 0.064330 0.767477 Al\n0.064330 0.767477 0.767477 Al\n0.064330 0.400715 0.767477 Al\n0.064330 0.767477 0.400715 Al\n0.400715 0.767477 0.767477 Al\n0.767477 0.767477 0.400715 Al\n0.767477 0.400715 0.767477 Al\n0.750000 0.750000 0.750000 Al\n0.116313 0.116313 0.651060 Si\n0.116313 0.651060 0.116313 Si\n0.651060 0.116313 0.116313 Si\n0.116313 0.116313 0.116313 Si\n0.250000 0.250000 0.250000 Si\n0.500000 0.500000 0.500000 Cl\n0.825391 0.825391 0.523827 O\n0.825391 0.523827 0.825391 O\n0.523827 0.825391 0.825391 O\n0.825391 0.825391 0.825391 O\n0.183184 0.183184 0.450448 O\n0.183184 0.450448 0.183184 O\n0.450448 0.183184 0.183184 O\n0.183184 0.183184 0.183184 O\n0.280208 0.280208 0.719792 O\n0.719792 0.280208 0.719792 O\n0.280208 0.719792 0.719792 O\n0.719792 0.719792 0.280208 O\n0.280208 0.719792 0.280208 O\n0.719792 0.280208 0.280208 O\n0.555174 0.796174 0.093478 O\n0.555174 0.555174 0.093478 O\n0.796174 0.555174 0.093478 O\n0.555174 0.093478 0.796174 O\n0.796174 0.093478 0.555174 O\n0.555174 0.093478 0.555174 O\n0.093478 0.555174 0.555174 O\n0.093478 0.796174 0.555174 O\n0.093478 0.555174 0.796174 O\n0.796174 0.555174 0.555174 O\n0.555174 0.555174 0.796174 O\n0.555174 0.796174 0.555174 O\n0.002218 0.275804 0.719759 O\n0.002218 0.002218 0.719759 O\n0.275804 0.002218 0.719759 O\n0.002218 0.719759 0.275804 O\n0.275804 0.719759 0.002218 O\n0.002218 0.719759 0.002218 O\n0.719759 0.002218 0.002218 O\n0.719759 0.275804 0.002218 O\n0.719759 0.002218 0.275804 O\n0.275804 0.002218 0.002218 O\n0.002218 0.002218 0.275804 O\n0.002218 0.275804 0.002218 O\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Cl-O-Si",
"density": 2.756625041472742,
"density_atomic": 0.08339766672918607,
"volume": 683.4723588262227,
"volume_molar": 7.220994298983758,
"formula_full": "Al13 Si5 Cl1 O38",
"formula_reduced": "Al13Si5ClO38",
"formula_anonymous": "AB5C13D38",
"energy": -411.64948663,
"energy_per_atom": -7.221920818070176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.54348663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0018515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.893000Z",
"spacegroup": 216
}
]
}