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=formation_energy_per_atom&page=10192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10190",
"results": [
{
"id": "mp-1195516",
"created_at": "2022-09-04T14:39:23.609374Z",
"structure_string": "K4 Sr2 Th4 Mo12 O48\n1.0\n7.884473 0.037238 -1.776571\n-1.480335 8.154054 -1.700675\n0.060519 0.023714 16.178733\nK Sr Th Mo O\n4 2 4 12 48\ndirect\n0.807031 0.285186 0.564478 K\n0.192969 0.714814 0.435522 K\n0.145176 0.496338 0.158400 K\n0.854824 0.503662 0.841600 K\n0.337103 0.370718 0.840548 Sr\n0.662897 0.629282 0.159452 Sr\n0.689743 0.694161 0.496335 Th\n0.310257 0.305839 0.503665 Th\n0.933136 0.997539 0.838541 Th\n0.066864 0.002461 0.161459 Th\n0.473761 0.002806 0.660801 Mo\n0.526239 0.997194 0.339199 Mo\n0.086357 0.051352 0.650829 Mo\n0.913643 0.948648 0.349171 Mo\n0.140846 0.678051 0.665182 Mo\n0.859154 0.321949 0.334818 Mo\n0.537843 0.629405 0.682165 Mo\n0.462157 0.370595 0.317835 Mo\n0.386601 0.165385 0.011828 Mo\n0.613399 0.834615 0.988172 Mo\n0.773980 0.236765 0.004304 Mo\n0.226020 0.763235 0.995696 Mo\n0.275543 0.546655 0.596268 O\n0.724457 0.453345 0.403732 O\n0.402269 0.785633 0.725806 O\n0.597731 0.214367 0.274194 O\n0.343185 0.115448 0.728420 O\n0.656815 0.884552 0.271580 O\n0.078489 0.868481 0.728769 O\n0.921511 0.131519 0.271231 O\n0.482704 0.135730 0.586555 O\n0.517296 0.864270 0.413445 O\n0.028089 0.174129 0.745109 O\n0.971911 0.825871 0.254891 O\n0.871899 0.247210 0.912479 O\n0.128101 0.752790 0.087521 O\n0.590141 0.500778 0.582055 O\n0.409859 0.499222 0.417945 O\n0.876811 0.947184 0.583132 O\n0.123189 0.052816 0.416868 O\n0.955436 0.175376 0.078426 O\n0.044564 0.824624 0.921574 O\n0.504508 0.471949 0.737164 O\n0.495492 0.528051 0.262836 O\n0.213739 0.884092 0.598166 O\n0.786261 0.115908 0.401834 O\n0.532692 0.806085 0.592541 O\n0.467308 0.193915 0.407459 O\n0.614282 0.111138 0.061086 O\n0.385718 0.888862 0.938914 O\n0.136698 0.207990 0.593553 O\n0.863302 0.792010 0.406446 O\n0.202817 0.151840 0.916755 O\n0.797183 0.848160 0.083245 O\n0.802398 0.443648 0.062316 O\n0.197602 0.556352 0.937684 O\n0.109832 0.545821 0.733318 O\n0.890168 0.454179 0.266682 O\n0.747032 0.738281 0.745129 O\n0.252968 0.261719 0.254871 O\n0.537435 0.233191 0.934575 O\n0.462565 0.766809 0.065425 O\n0.674782 0.057411 0.739535 O\n0.325218 0.942589 0.260465 O\n0.404999 0.365901 0.074760 O\n0.595001 0.634099 0.925240 O\n0.268936 0.039447 0.071372 O\n0.731064 0.960553 0.928628 O\n0.945615 0.621152 0.576821 O\n0.054385 0.378848 0.423179 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"K",
"Sr",
"Th",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Sr-Th",
"density": 5.06476331846237,
"density_atomic": 0.06716029023586166,
"volume": 1042.2825713552681,
"volume_molar": 8.966817651994527,
"formula_full": "K4 Sr2 Th4 Mo12 O48",
"formula_reduced": "K2SrTh2(MoO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -583.2399189699998,
"energy_per_atom": -8.33199884242857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.83991897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.296000Z",
"spacegroup": 2
},
{
"id": "mp-1188195",
"created_at": "2022-09-04T14:39:23.611448Z",
"structure_string": "Y4 B8 Ru4\n1.0\n0.000000 -5.326399 0.000000\n-5.924459 0.000000 0.000000\n0.000000 0.000000 -6.362677\nY B Ru\n4 8 4\ndirect\n0.750000 0.488810 0.163127 Y\n0.750000 0.988810 0.336873 Y\n0.250000 0.511190 0.836873 Y\n0.250000 0.011190 0.663127 Y\n0.915600 0.130168 0.961451 B\n0.584400 0.630168 0.538549 B\n0.415600 0.869832 0.038549 B\n0.084400 0.369832 0.461451 B\n0.084400 0.869832 0.038549 B\n0.415600 0.369832 0.461451 B\n0.584400 0.130168 0.961451 B\n0.915600 0.630168 0.538549 B\n0.750000 0.318740 0.681648 Ru\n0.750000 0.818740 0.818352 Ru\n0.250000 0.681260 0.318352 Ru\n0.250000 0.181260 0.181648 Ru\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"B",
"Ru"
],
"chemical_system": "B-Ru-Y",
"density": 7.000000449478844,
"density_atomic": 0.0796888778244065,
"volume": 200.7808421553609,
"volume_molar": 7.557065583568281,
"formula_full": "Y4 B8 Ru4",
"formula_reduced": "YB2Ru",
"formula_anonymous": "ABC2",
"energy": -125.97096122,
"energy_per_atom": -7.87318507625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.97096122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.710000Z",
"spacegroup": 62
},
{
"id": "mp-9804",
"created_at": "2022-09-04T14:39:23.612612Z",
"structure_string": "K2 Ho2 C4 O12\n1.0\n4.794781 4.239657 0.000000\n-4.794781 4.239657 0.000000\n0.000000 2.459786 6.605045\nK Ho C O\n2 2 4 12\ndirect\n0.881636 0.118364 0.250000 K\n0.118364 0.881636 0.750000 K\n0.407899 0.592101 0.250000 Ho\n0.592101 0.407899 0.750000 Ho\n0.602530 0.856170 0.751873 C\n0.143830 0.397470 0.748127 C\n0.397470 0.143830 0.248127 C\n0.856170 0.602530 0.251873 C\n0.057086 0.592024 0.234926 O\n0.407976 0.942914 0.265074 O\n0.942914 0.407976 0.765074 O\n0.592024 0.057086 0.734926 O\n0.791417 0.741449 0.123030 O\n0.258551 0.208583 0.376970 O\n0.208583 0.258551 0.876970 O\n0.741449 0.791417 0.623030 O\n0.699609 0.464775 0.399878 O\n0.535225 0.300391 0.100122 O\n0.300391 0.535225 0.600122 O\n0.464775 0.699609 0.899878 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Ho",
"C",
"O"
],
"chemical_system": "C-Ho-K-O",
"density": 4.007569349456486,
"density_atomic": 0.07447743670869388,
"volume": 268.5377059662603,
"volume_molar": 8.085859323481557,
"formula_full": "K2 Ho2 C4 O12",
"formula_reduced": "KHo(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -159.25014956,
"energy_per_atom": -7.962507478000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.00614956,
"band_gap": 4.2739,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.919000Z",
"spacegroup": 15
},
{
"id": "mp-1120767",
"created_at": "2022-09-04T14:39:23.617002Z",
"structure_string": "Na6 Cl6\n1.0\n6.799634 0.000000 0.000000\n-3.399818 5.888656 0.000000\n0.000000 0.000000 7.094838\nNa Cl\n6 6\ndirect\n0.000000 0.669200 0.500000 Na\n0.330800 0.330800 0.500000 Na\n0.669200 0.000000 0.500000 Na\n0.000000 0.336571 0.000000 Na\n0.663429 0.663429 0.000000 Na\n0.336571 0.000000 0.000000 Na\n0.666667 0.333333 0.250447 Cl\n0.666667 0.333333 0.749553 Cl\n0.333333 0.666667 0.749553 Cl\n0.333333 0.666667 0.250447 Cl\n0.000000 0.000000 0.750912 Cl\n0.000000 0.000000 0.249088 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Na",
"Cl"
],
"chemical_system": "Cl-Na",
"density": 2.0496840871350877,
"density_atomic": 0.042241277210487614,
"volume": 284.0823192964595,
"volume_molar": 14.256530951921192,
"formula_full": "Na6 Cl6",
"formula_reduced": "NaCl",
"formula_anonymous": "AB",
"energy": -43.63652298,
"energy_per_atom": -3.636376915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.95252298,
"band_gap": 4.3847000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.027000Z",
"spacegroup": 194
},
{
"id": "mp-1195672",
"created_at": "2022-09-04T14:39:23.621500Z",
"structure_string": "Rb4 U6 Mn2 O22\n1.0\n12.973565 -3.447821 0.000000\n12.973565 3.447821 0.000000\n12.057281 0.000000 5.901087\nRb U Mn O\n4 6 2 22\ndirect\n0.826984 0.826984 0.826984 Rb\n0.326984 0.326984 0.326984 Rb\n0.173016 0.173016 0.173016 Rb\n0.673016 0.673016 0.673016 Rb\n0.383622 0.116378 0.750000 U\n0.750000 0.383622 0.116378 U\n0.116378 0.750000 0.383622 U\n0.250000 0.616378 0.883622 U\n0.883622 0.250000 0.616378 U\n0.616378 0.883622 0.250000 U\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.715710 0.942090 0.240201 O\n0.240201 0.715710 0.942090 O\n0.942090 0.240201 0.715710 O\n0.740201 0.442090 0.215710 O\n0.215710 0.740201 0.442090 O\n0.442090 0.215710 0.740201 O\n0.284290 0.057910 0.759799 O\n0.759799 0.284290 0.057910 O\n0.057910 0.759799 0.284290 O\n0.259799 0.557910 0.784290 O\n0.784290 0.259799 0.557910 O\n0.557910 0.784290 0.259799 O\n0.001423 0.498577 0.750000 O\n0.750000 0.001423 0.498577 O\n0.498577 0.750000 0.001423 O\n0.250000 0.998577 0.501423 O\n0.501423 0.250000 0.998577 O\n0.998577 0.501423 0.250000 O\n0.905247 0.905247 0.905247 O\n0.405247 0.405247 0.405247 O\n0.094753 0.094753 0.094753 O\n0.594753 0.594753 0.594753 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Rb",
"U",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb-U",
"density": 7.020357735668846,
"density_atomic": 0.06440400295560354,
"volume": 527.917496423905,
"volume_molar": 9.350569038622215,
"formula_full": "Rb4 U6 Mn2 O22",
"formula_reduced": "Rb2U3MnO11",
"formula_anonymous": "AB2C3D11",
"energy": -304.14177906,
"energy_per_atom": -8.945346442941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.69177906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.337000Z",
"spacegroup": 167
},
{
"id": "mp-505201",
"created_at": "2022-09-04T14:39:23.629412Z",
"structure_string": "Mn1 Bi12 O20\n1.0\n-5.152544 5.152544 5.152544\n5.152544 -5.152544 5.152544\n5.152544 5.152544 -5.152544\nMn Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.192678 0.495817 0.333515 Bi\n0.504183 0.696861 0.837698 Bi\n0.303139 0.807322 0.140837 Bi\n0.859163 0.666485 0.162302 Bi\n0.696861 0.837698 0.504183 Bi\n0.140837 0.303139 0.807322 Bi\n0.666485 0.162302 0.859163 Bi\n0.333515 0.192678 0.495817 Bi\n0.495817 0.333515 0.192678 Bi\n0.837698 0.504183 0.696861 Bi\n0.807322 0.140837 0.303139 Bi\n0.162302 0.859163 0.666485 Bi\n0.389263 0.389263 0.389263 O\n0.610737 0.000000 0.000000 O\n0.000000 0.610737 0.000000 O\n0.000000 0.000000 0.610737 O\n0.619848 0.381828 0.739396 O\n0.618172 0.238021 0.357568 O\n0.761979 0.380152 0.119547 O\n0.880453 0.260604 0.642432 O\n0.238021 0.357568 0.618172 O\n0.119547 0.761979 0.380152 O\n0.260604 0.642432 0.880453 O\n0.739396 0.619848 0.381828 O\n0.381828 0.739396 0.619848 O\n0.357568 0.618172 0.238021 O\n0.380152 0.119547 0.761979 O\n0.642432 0.880453 0.260604 O\n0.793751 0.793751 0.793751 O\n0.206249 0.000000 0.000000 O\n0.000000 0.206249 0.000000 O\n0.000000 0.000000 0.206249 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 8.748267368053709,
"density_atomic": 0.060309929557723095,
"volume": 547.1735789115032,
"volume_molar": 9.985322158660729,
"formula_full": "Mn1 Bi12 O20",
"formula_reduced": "Mn(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy": -208.2814267,
"energy_per_atom": -6.311558384848484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.8734267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.597000Z",
"spacegroup": 197
},
{
"id": "mp-505193",
"created_at": "2022-09-04T14:39:23.648767Z",
"structure_string": "Ba4 Tm8 Co4 O20\n1.0\n5.698639 0.000000 0.000000\n0.000000 7.047382 0.000000\n0.000000 0.000000 12.228779\nBa Tm Co O\n4 8 4 20\ndirect\n0.250000 0.920799 0.899385 Ba\n0.750000 0.079201 0.100615 Ba\n0.750000 0.420799 0.600615 Ba\n0.250000 0.579201 0.399385 Ba\n0.250000 0.119532 0.291533 Tm\n0.750000 0.880468 0.708467 Tm\n0.750000 0.619532 0.208467 Tm\n0.250000 0.380468 0.791533 Tm\n0.250000 0.401830 0.074458 Tm\n0.750000 0.598170 0.925542 Tm\n0.750000 0.901830 0.425542 Tm\n0.250000 0.098170 0.574458 Tm\n0.250000 0.692301 0.652358 Co\n0.750000 0.307699 0.347642 Co\n0.750000 0.192301 0.847642 Co\n0.250000 0.807699 0.152358 Co\n0.998218 0.164298 0.434202 O\n0.498218 0.835702 0.565798 O\n0.001782 0.664298 0.065798 O\n0.501782 0.335702 0.934202 O\n0.001782 0.835702 0.565798 O\n0.501782 0.164298 0.434202 O\n0.998218 0.335702 0.934202 O\n0.498218 0.664298 0.065798 O\n0.499626 0.362605 0.224606 O\n0.999626 0.637395 0.775394 O\n0.500374 0.862605 0.275394 O\n0.000374 0.137395 0.724606 O\n0.500374 0.637395 0.775394 O\n0.000374 0.362605 0.224606 O\n0.499626 0.137395 0.724606 O\n0.999626 0.862605 0.275394 O\n0.250000 0.079123 0.103317 O\n0.750000 0.920877 0.896683 O\n0.750000 0.579123 0.396683 O\n0.250000 0.420877 0.603317 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Tm",
"density": 8.305853096440066,
"density_atomic": 0.07330277999613564,
"volume": 491.1137067638886,
"volume_molar": 8.215432975826392,
"formula_full": "Ba4 Tm8 Co4 O20",
"formula_reduced": "BaTm2CoO5",
"formula_anonymous": "ABC2D5",
"energy": -283.297593,
"energy_per_atom": -7.869377583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.005593,
"band_gap": 1.3129999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.876000Z",
"spacegroup": 62
},
{
"id": "mp-1192419",
"created_at": "2022-09-04T14:39:23.649691Z",
"structure_string": "Cs4 H4 S4 O16\n1.0\n6.017357 0.000000 0.000000\n0.000000 8.503310 0.000000\n0.000000 5.720878 9.767581\nCs H S O\n4 4 4 16\ndirect\n0.242406 0.712256 0.651321 Cs\n0.742406 0.287744 0.848679 Cs\n0.757594 0.287744 0.348679 Cs\n0.257594 0.712256 0.151321 Cs\n0.988143 0.967881 0.779661 H\n0.488143 0.032119 0.720339 H\n0.011857 0.032119 0.220339 H\n0.511857 0.967881 0.279661 H\n0.737028 0.756791 0.895520 S\n0.237028 0.243209 0.604480 S\n0.262972 0.243209 0.104480 S\n0.762972 0.756791 0.395520 S\n0.748094 0.700658 0.793090 O\n0.248094 0.299342 0.706910 O\n0.251906 0.299342 0.206910 O\n0.751906 0.700658 0.293090 O\n0.742915 0.610910 0.037875 O\n0.242915 0.389090 0.462125 O\n0.257085 0.389090 0.962125 O\n0.757085 0.610910 0.537875 O\n0.548352 0.885051 0.868185 O\n0.048352 0.114949 0.631815 O\n0.451648 0.114949 0.131815 O\n0.951648 0.885051 0.368185 O\n0.957796 0.870547 0.880160 O\n0.457796 0.129453 0.619840 O\n0.042204 0.129453 0.119840 O\n0.542204 0.870547 0.380160 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S",
"density": 3.0564041285157586,
"density_atomic": 0.05602440069923424,
"volume": 499.78223150154486,
"volume_molar": 10.74913909803289,
"formula_full": "Cs4 H4 S4 O16",
"formula_reduced": "CsHSO4",
"formula_anonymous": "ABCD4",
"energy": -167.79901095,
"energy_per_atom": -5.992821819642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.80701095,
"band_gap": 5.3412,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.841000Z",
"spacegroup": 14
},
{
"id": "mp-1180635",
"created_at": "2022-09-04T14:39:23.666810Z",
"structure_string": "La2 O3\n1.0\n6.370183 -0.000632 -0.001883\n-3.185642 5.516629 0.001748\n0.001060 -0.000513 3.289894\nLa O\n2 3\ndirect\n0.333316 0.666674 0.501904 La\n0.666663 0.333304 0.498110 La\n0.495410 0.495407 0.999994 O\n0.000008 0.504607 0.000018 O\n0.504603 0.000006 0.999975 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"La",
"O"
],
"chemical_system": "La-O",
"density": 4.679824854126312,
"density_atomic": 0.043250112647905466,
"volume": 115.60663530993467,
"volume_molar": 13.923988612528257,
"formula_full": "La2 O3",
"formula_reduced": "La2O3",
"formula_anonymous": "A2B3",
"energy": -42.91726158,
"energy_per_atom": -8.583452316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.85626158,
"band_gap": 1.6943000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.483000Z",
"spacegroup": 191
},
{
"id": "mp-1192322",
"created_at": "2022-09-04T14:39:23.682023Z",
"structure_string": "Lu6 Al2 Ni16\n1.0\n2.483387 -4.301353 0.000000\n2.483387 4.301353 0.000000\n0.000000 0.000000 15.808126\nLu Al Ni\n6 2 16\ndirect\n0.333333 0.666667 0.958462 Lu\n0.666667 0.333333 0.041538 Lu\n0.666667 0.333333 0.458462 Lu\n0.333333 0.666667 0.541538 Lu\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.166616 0.833384 0.374863 Ni\n0.166616 0.333233 0.374863 Ni\n0.666767 0.833384 0.374863 Ni\n0.833384 0.166616 0.625137 Ni\n0.833384 0.666767 0.625137 Ni\n0.333233 0.166616 0.625137 Ni\n0.833384 0.166616 0.874863 Ni\n0.833384 0.666767 0.874863 Ni\n0.333233 0.166616 0.874863 Ni\n0.166616 0.833384 0.125137 Ni\n0.166616 0.333233 0.125137 Ni\n0.666767 0.833384 0.125137 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"Al",
"Ni"
],
"chemical_system": "Al-Lu-Ni",
"density": 10.044486004460913,
"density_atomic": 0.07106428134883844,
"volume": 337.72240490534824,
"volume_molar": 8.474216083940506,
"formula_full": "Lu6 Al2 Ni16",
"formula_reduced": "Lu3AlNi8",
"formula_anonymous": "AB3C8",
"energy": -139.45611065,
"energy_per_atom": -5.810671277083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.45611065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.923000Z",
"spacegroup": 194
},
{
"id": "mp-1101919",
"created_at": "2022-09-04T14:39:23.769494Z",
"structure_string": "Lu4 Si4 Pt4\n1.0\n4.244416 0.000000 0.000000\n0.000000 6.866864 0.000000\n0.000000 0.000000 7.413309\nLu Si Pt\n4 4 4\ndirect\n0.250000 0.996647 0.800540 Lu\n0.250000 0.496647 0.699460 Lu\n0.750000 0.003353 0.199460 Lu\n0.750000 0.503353 0.300540 Lu\n0.250000 0.814505 0.411260 Si\n0.250000 0.314505 0.088740 Si\n0.750000 0.185495 0.588740 Si\n0.750000 0.685495 0.911260 Si\n0.250000 0.201915 0.413665 Pt\n0.250000 0.701915 0.086335 Pt\n0.750000 0.798085 0.586335 Pt\n0.750000 0.298085 0.913665 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"Si",
"Pt"
],
"chemical_system": "Lu-Pt-Si",
"density": 12.239187588597483,
"density_atomic": 0.055538322011709766,
"volume": 216.0670248098224,
"volume_molar": 10.843216974993025,
"formula_full": "Lu4 Si4 Pt4",
"formula_reduced": "LuSiPt",
"formula_anonymous": "ABC",
"energy": -78.57906759,
"energy_per_atom": -6.548255632499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.57906759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.846000Z",
"spacegroup": 62
},
{
"id": "mp-1120747",
"created_at": "2022-09-04T14:39:23.788526Z",
"structure_string": "Si6\n1.0\n2.546187 -4.410126 0.000000\n2.546187 4.410126 0.000000\n0.000000 0.000000 4.419092\nSi\n6\ndirect\n0.670035 0.835017 0.250000 Si\n0.835017 0.164983 0.750000 Si\n0.164983 0.329965 0.250000 Si\n0.835017 0.670035 0.750000 Si\n0.329965 0.164983 0.750000 Si\n0.164983 0.835017 0.250000 Si\n",
"nsites": 6,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.8195394459517473,
"density_atomic": 0.06045704519329064,
"volume": 99.24401665375905,
"volume_molar": 9.961023964612021,
"formula_full": "Si6",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -29.82945416,
"energy_per_atom": -4.9715756933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.82945416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.036000Z",
"spacegroup": 194
}
]
}