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&page=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12180",
"results": [
{
"id": "mp-1187801",
"created_at": "2022-09-04T14:45:18.701004Z",
"structure_string": "Y6 Lu2\n1.0\n3.623371 -6.275863 0.000000\n3.623371 6.275863 0.000000\n0.000000 0.000000 5.664037\nY Lu\n6 2\ndirect\n0.167802 0.335603 0.250000 Y\n0.664397 0.832198 0.250000 Y\n0.167802 0.832198 0.250000 Y\n0.832198 0.664397 0.750000 Y\n0.335603 0.167802 0.750000 Y\n0.832198 0.167802 0.750000 Y\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Y",
"Lu"
],
"chemical_system": "Lu-Y",
"density": 5.694413040188175,
"density_atomic": 0.031056152528263437,
"volume": 257.59791051771134,
"volume_molar": 19.39113595774428,
"formula_full": "Y6 Lu2",
"formula_reduced": "Y3Lu",
"formula_anonymous": "AB3",
"energy": -47.80359612,
"energy_per_atom": -5.975449515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.80359612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1379117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.844000Z",
"spacegroup": 194
},
{
"id": "mp-694855",
"created_at": "2022-09-04T14:45:18.730085Z",
"structure_string": "Li4 Mo2 O6\n1.0\n5.252440 0.000000 0.000000\n0.872905 5.186633 0.000000\n2.598813 1.346530 4.372433\nLi Mo O\n4 2 6\ndirect\n0.815418 0.991256 0.850188 Li\n0.184582 0.008744 0.149812 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.840394 0.498012 0.339324 Mo\n0.159606 0.501988 0.660676 Mo\n0.151352 0.727113 0.935083 O\n0.848648 0.272887 0.064917 O\n0.495282 0.734432 0.278785 O\n0.160534 0.252674 0.422198 O\n0.839466 0.747326 0.577802 O\n0.504718 0.265568 0.721215 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 4.400194766844485,
"density_atomic": 0.10074220765089723,
"volume": 119.11591258337018,
"volume_molar": 5.977773269440919,
"formula_full": "Li4 Mo2 O6",
"formula_reduced": "Li2MoO3",
"formula_anonymous": "AB2C3",
"energy": -84.64752167,
"energy_per_atom": -7.053960139166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.12152167,
"band_gap": 1.3636,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.533000Z",
"spacegroup": 2
},
{
"id": "mp-1188902",
"created_at": "2022-09-04T14:45:18.859381Z",
"structure_string": "Ca4 C4 O12\n1.0\n6.001225 0.033768 -1.790876\n-2.108962 6.139135 -0.390753\n0.078835 0.073493 6.493400\nCa C O\n4 4 12\ndirect\n0.953072 0.221777 0.309653 Ca\n0.046928 0.778223 0.690347 Ca\n0.457156 0.665331 0.235679 Ca\n0.542844 0.334669 0.764321 Ca\n0.511258 0.779522 0.742142 C\n0.488742 0.220478 0.257858 C\n0.989706 0.267952 0.772781 C\n0.010294 0.732048 0.227219 C\n0.587913 0.361265 0.148096 O\n0.412087 0.638735 0.851904 O\n0.888716 0.833701 0.302303 O\n0.111284 0.166299 0.697697 O\n0.879665 0.376175 0.640229 O\n0.120335 0.623825 0.359771 O\n0.468709 0.960516 0.734787 O\n0.531291 0.039484 0.265213 O\n0.636742 0.721598 0.633680 O\n0.363258 0.278402 0.366320 O\n0.028007 0.738136 0.037231 O\n0.971993 0.261864 0.962769 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.7583615587273767,
"density_atomic": 0.08298409471853839,
"volume": 241.01004015088765,
"volume_molar": 7.256981931809485,
"formula_full": "Ca4 C4 O12",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -157.67438224,
"energy_per_atom": -7.883719112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.43038224,
"band_gap": 5.0381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.305000Z",
"spacegroup": 2
},
{
"id": "mp-28089",
"created_at": "2022-09-04T14:45:18.636969Z",
"structure_string": "P16 Se12 I8\n1.0\n-6.410030 6.410030 8.444416\n6.410030 -6.410030 8.444416\n6.410030 6.410030 -8.444416\nP Se I\n16 12 8\ndirect\n0.773924 0.908537 0.129116 P\n0.985697 0.957034 0.223143 P\n0.733892 0.762555 0.776857 P\n0.512555 0.983892 0.276857 P\n0.237445 0.014303 0.971337 P\n0.042966 0.266108 0.028663 P\n0.016108 0.292966 0.528663 P\n0.764303 0.487445 0.471337 P\n0.707034 0.235697 0.723143 P\n0.779421 0.644808 0.870884 P\n0.658537 0.023924 0.629116 P\n0.091463 0.220579 0.865388 P\n0.394808 0.029421 0.370884 P\n0.355192 0.226076 0.134612 P\n0.976076 0.605192 0.634612 P\n0.970579 0.341463 0.365388 P\n0.437833 0.937833 0.500000 Se\n0.741572 0.949564 0.956284 Se\n0.312167 0.312167 0.000000 Se\n0.699564 0.991572 0.456284 Se\n0.050436 0.006720 0.792007 Se\n0.214712 0.258428 0.207993 Se\n0.008428 0.464712 0.707993 Se\n0.756720 0.300436 0.292007 Se\n0.535288 0.243280 0.543716 Se\n0.687833 0.687833 0.000000 Se\n0.062167 0.562167 0.500000 Se\n0.993280 0.785288 0.043716 Se\n0.657321 0.296464 0.913108 I\n0.703536 0.616644 0.360857 I\n0.255788 0.342679 0.639143 I\n0.092679 0.505788 0.139143 I\n0.366644 0.953536 0.860857 I\n0.383356 0.744212 0.086892 I\n0.494212 0.633356 0.586892 I\n0.046464 0.907321 0.413108 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"P",
"Se",
"I"
],
"chemical_system": "I-P-Se",
"density": 2.941308612070264,
"density_atomic": 0.025938972295431382,
"volume": 1387.8730271183745,
"volume_molar": 23.216574239761524,
"formula_full": "P16 Se12 I8",
"formula_reduced": "P4Se3I2",
"formula_anonymous": "A2B3C4",
"energy": -152.40126406000002,
"energy_per_atom": -4.233368446111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.70526406,
"band_gap": 2.0264,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.420000Z",
"spacegroup": 122
},
{
"id": "mp-1216444",
"created_at": "2022-09-04T14:45:18.646065Z",
"structure_string": "V4 Os1\n1.0\n0.000000 2.195324 10.297960\n1.511174 0.000000 10.297960\n1.511174 2.195324 0.000000\nV Os\n4 1\ndirect\n0.398486 0.398486 0.601514 V\n0.799445 0.799445 0.200555 V\n0.200555 0.200555 0.799445 V\n0.601514 0.601514 0.398486 V\n0.000000 0.000000 0.000000 Os\n",
"nsites": 5,
"nelements": 2,
"elements": [
"V",
"Os"
],
"chemical_system": "Os-V",
"density": 9.575172701187252,
"density_atomic": 0.0731771868594937,
"volume": 68.32730547022007,
"volume_molar": 8.229533025863667,
"formula_full": "V4 Os1",
"formula_reduced": "V4Os",
"formula_anonymous": "AB4",
"energy": -48.09361064,
"energy_per_atom": -9.618722128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.09361064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.033000Z",
"spacegroup": 69
},
{
"id": "mp-1194480",
"created_at": "2022-09-04T14:45:18.646232Z",
"structure_string": "U4 P4 O20\n1.0\n3.505083 -4.339447 0.000000\n3.505083 4.339447 0.000000\n0.000000 0.000000 12.767915\nU P O\n4 4 20\ndirect\n0.332391 0.667609 0.425169 U\n0.667609 0.332391 0.574831 U\n0.167609 0.832391 0.925169 U\n0.832391 0.167609 0.074831 U\n0.089559 0.910441 0.637104 P\n0.910441 0.089559 0.362896 P\n0.410441 0.589559 0.137104 P\n0.589559 0.410441 0.862896 P\n0.981209 0.666913 0.577966 O\n0.666913 0.981209 0.422034 O\n0.166913 0.481209 0.077966 O\n0.481209 0.166913 0.922034 O\n0.018791 0.333087 0.422034 O\n0.333087 0.018791 0.577966 O\n0.833087 0.518791 0.922034 O\n0.518791 0.833087 0.077966 O\n0.143289 0.856711 0.751328 O\n0.856711 0.143289 0.248672 O\n0.356711 0.643289 0.251328 O\n0.643289 0.356711 0.748672 O\n0.912200 0.087800 0.627606 O\n0.087800 0.912200 0.372394 O\n0.587800 0.412200 0.127606 O\n0.412200 0.587800 0.872394 O\n0.441968 0.558032 0.585847 O\n0.558032 0.441968 0.414153 O\n0.058032 0.941968 0.085847 O\n0.941968 0.058032 0.914153 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"P",
"O"
],
"chemical_system": "O-P-U",
"density": 5.968310844699766,
"density_atomic": 0.07209005518218967,
"volume": 388.4030873500786,
"volume_molar": 8.353635941574103,
"formula_full": "U4 P4 O20",
"formula_reduced": "UPO5",
"formula_anonymous": "ABC5",
"energy": -255.37752860000003,
"energy_per_atom": -9.120626021428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.6375286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1666256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.338000Z",
"spacegroup": 64
},
{
"id": "mp-505052",
"created_at": "2022-09-04T14:45:18.651420Z",
"structure_string": "Nd8 Ni4 O16\n1.0\n5.575695 0.000000 0.000000\n0.000000 5.575695 0.000000\n0.000000 0.000000 12.142091\nNd Ni O\n8 4 16\ndirect\n0.233229 0.733229 0.113175 Nd\n0.766771 0.733229 0.613175 Nd\n0.233229 0.266771 0.613175 Nd\n0.733229 0.766771 0.886825 Nd\n0.266771 0.233229 0.886825 Nd\n0.766771 0.266771 0.113175 Nd\n0.733229 0.233229 0.386825 Nd\n0.266771 0.766771 0.386825 Nd\n0.250000 0.750000 0.750000 Ni\n0.750000 0.750000 0.250000 Ni\n0.250000 0.250000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.500000 0.000000 0.720005 O\n0.500000 0.000000 0.220005 O\n0.000000 0.500000 0.279995 O\n0.000000 0.500000 0.779995 O\n0.303801 0.803801 0.929981 O\n0.696199 0.803801 0.429981 O\n0.303801 0.196199 0.429981 O\n0.803801 0.696199 0.070019 O\n0.196199 0.303801 0.070019 O\n0.696199 0.196199 0.929981 O\n0.803801 0.303801 0.570019 O\n0.196199 0.696199 0.570019 O\n0.000000 0.000000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"O"
],
"chemical_system": "Nd-Ni-O",
"density": 7.235095838323551,
"density_atomic": 0.07417653285309718,
"volume": 377.47787505049024,
"volume_molar": 8.118660347641944,
"formula_full": "Nd8 Ni4 O16",
"formula_reduced": "Nd2NiO4",
"formula_anonymous": "AB2C4",
"energy": -223.8407323,
"energy_per_atom": -7.994311867857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.6847323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.900000Z",
"spacegroup": 138
},
{
"id": "mp-1328088",
"created_at": "2022-09-04T14:45:18.654759Z",
"structure_string": "Al8 Si12 W12 O48\n1.0\n-5.888346 5.888346 5.888346\n5.888346 -5.888346 5.888346\n5.888346 5.888346 -5.888346\nAl Si W O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.750000 0.625000 W\n0.875000 0.625000 0.250000 W\n0.625000 0.875000 0.750000 W\n0.250000 0.875000 0.625000 W\n0.750000 0.625000 0.875000 W\n0.625000 0.250000 0.875000 W\n0.125000 0.250000 0.375000 W\n0.125000 0.375000 0.750000 W\n0.375000 0.125000 0.250000 W\n0.750000 0.125000 0.375000 W\n0.250000 0.375000 0.125000 W\n0.375000 0.750000 0.125000 W\n0.592353 0.902807 0.389271 O\n0.389271 0.592353 0.902807 O\n0.296918 0.310454 0.907647 O\n0.486464 0.597193 0.189546 O\n0.310454 0.902807 0.013536 O\n0.110729 0.013536 0.203082 O\n0.389271 0.296918 0.486464 O\n0.902807 0.389271 0.592353 O\n0.189546 0.203082 0.592353 O\n0.486464 0.389271 0.296918 O\n0.902807 0.013536 0.310454 O\n0.597193 0.907647 0.110729 O\n0.907647 0.110729 0.597193 O\n0.296918 0.486464 0.389271 O\n0.592353 0.189546 0.203082 O\n0.203082 0.592353 0.189546 O\n0.013536 0.310454 0.902807 O\n0.907647 0.296918 0.310454 O\n0.013536 0.203082 0.110729 O\n0.810454 0.796918 0.407647 O\n0.310454 0.907647 0.296918 O\n0.597193 0.189546 0.486464 O\n0.203082 0.110729 0.013536 O\n0.110729 0.597193 0.907647 O\n0.407647 0.097193 0.610729 O\n0.610729 0.407647 0.097193 O\n0.703082 0.689546 0.092353 O\n0.513536 0.402807 0.810454 O\n0.689546 0.097193 0.986464 O\n0.889271 0.986464 0.796918 O\n0.610729 0.703082 0.513536 O\n0.097193 0.610729 0.407647 O\n0.889271 0.402807 0.092353 O\n0.796918 0.889271 0.986464 O\n0.402807 0.810454 0.513536 O\n0.689546 0.092353 0.703082 O\n0.810454 0.513536 0.402807 O\n0.986464 0.796918 0.889271 O\n0.092353 0.703082 0.689546 O\n0.986464 0.689546 0.097193 O\n0.796918 0.407647 0.810454 O\n0.407647 0.810454 0.796918 O\n0.703082 0.513536 0.610729 O\n0.092353 0.889271 0.402807 O\n0.402807 0.092353 0.889271 O\n0.097193 0.986464 0.689546 O\n0.513536 0.610729 0.703082 O\n0.189546 0.486464 0.597193 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Si",
"W",
"O"
],
"chemical_system": "Al-O-Si-W",
"density": 7.171432614802856,
"density_atomic": 0.09796028316271359,
"volume": 816.6575005415075,
"volume_molar": 6.147533026213418,
"formula_full": "Al8 Si12 W12 O48",
"formula_reduced": "Al2Si3(WO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -654.32133813,
"energy_per_atom": -8.179016726625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.08933813,
"band_gap": 0.1159999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9994891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.936000Z",
"spacegroup": 230
},
{
"id": "mp-625087",
"created_at": "2022-09-04T14:45:18.659018Z",
"structure_string": "U4 H8 O16\n1.0\n5.422138 0.000000 0.000000\n0.000000 6.021818 0.000000\n0.000000 0.000000 10.144154\nU H O\n4 8 16\ndirect\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 U\n0.649828 0.378849 0.261562 H\n0.149828 0.121151 0.738438 H\n0.350172 0.878849 0.238438 H\n0.850172 0.621151 0.761562 H\n0.350172 0.621151 0.738438 H\n0.850172 0.878849 0.261562 H\n0.649828 0.121151 0.761562 H\n0.149828 0.378849 0.238438 H\n0.665083 0.472395 0.181477 O\n0.165083 0.027605 0.818523 O\n0.334917 0.972395 0.318523 O\n0.834917 0.527605 0.681477 O\n0.334917 0.527605 0.818523 O\n0.834917 0.972395 0.181477 O\n0.665083 0.027605 0.681477 O\n0.165083 0.472395 0.318523 O\n0.734774 0.296953 0.439478 O\n0.234774 0.203047 0.560522 O\n0.265226 0.796953 0.060522 O\n0.765226 0.703047 0.939478 O\n0.265226 0.703047 0.560522 O\n0.765226 0.796953 0.439478 O\n0.734774 0.203047 0.939478 O\n0.234774 0.296953 0.060522 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"H",
"O"
],
"chemical_system": "H-O-U",
"density": 6.097182586961348,
"density_atomic": 0.08453644984685792,
"volume": 331.2180728043752,
"volume_molar": 7.123720916728126,
"formula_full": "U4 H8 O16",
"formula_reduced": "U(HO2)2",
"formula_anonymous": "AB2C4",
"energy": -221.09040224,
"energy_per_atom": -7.896085794285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.09840224,
"band_gap": 1.9023,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.090000Z",
"spacegroup": 61
},
{
"id": "mp-16807",
"created_at": "2022-09-04T14:45:18.672110Z",
"structure_string": "Dy6 Al4 Ni12\n1.0\n-4.451889 4.451889 4.451889\n4.451889 -4.451889 4.451889\n4.451889 4.451889 -4.451889\nDy Al Ni\n6 4 12\ndirect\n0.292487 0.292487 0.000000 Dy\n0.707513 0.707513 0.000000 Dy\n0.292487 0.000000 0.292487 Dy\n0.707513 0.000000 0.707513 Dy\n0.000000 0.707513 0.707513 Dy\n0.000000 0.292487 0.292487 Dy\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.665034 0.000000 0.334966 Ni\n0.334966 0.334966 0.669933 Ni\n0.669933 0.334966 0.334966 Ni\n0.000000 0.334966 0.665034 Ni\n0.000000 0.665034 0.334966 Ni\n0.334966 0.669933 0.334966 Ni\n0.665034 0.665034 0.330067 Ni\n0.665034 0.330067 0.665034 Ni\n0.330067 0.665034 0.665034 Ni\n0.665034 0.334966 0.000000 Ni\n0.334966 0.000000 0.665034 Ni\n0.334966 0.665034 0.000000 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Al",
"Ni"
],
"chemical_system": "Al-Dy-Ni",
"density": 8.408929076341385,
"density_atomic": 0.062334676105679526,
"volume": 352.93357364530374,
"volume_molar": 9.660980270099298,
"formula_full": "Dy6 Al4 Ni12",
"formula_reduced": "Dy3(AlNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -124.43882548,
"energy_per_atom": -5.656310249090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.43882548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0108456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.926000Z",
"spacegroup": 229
},
{
"id": "mp-1204796",
"created_at": "2022-09-04T14:45:18.665101Z",
"structure_string": "Ce8 Si8 As24\n1.0\n5.990837 0.000000 0.000000\n0.000000 25.814133 0.000000\n0.000000 0.000000 5.908478\nCe Si As\n8 8 24\ndirect\n0.513044 0.415236 0.752885 Ce\n0.486956 0.584764 0.252885 Ce\n0.986956 0.915236 0.252885 Ce\n0.013044 0.084764 0.752885 Ce\n0.016960 0.410086 0.252899 Ce\n0.983040 0.589914 0.752899 Ce\n0.483040 0.910086 0.752899 Ce\n0.516960 0.089914 0.252899 Ce\n0.442119 0.295927 0.336700 Si\n0.557881 0.704073 0.836700 Si\n0.057881 0.795927 0.836700 Si\n0.942119 0.204073 0.336700 Si\n0.113690 0.293608 0.833956 Si\n0.886310 0.706392 0.333956 Si\n0.386310 0.793608 0.333956 Si\n0.613690 0.206392 0.833956 Si\n0.010624 0.379646 0.748947 As\n0.989376 0.620354 0.248947 As\n0.489376 0.879646 0.248947 As\n0.510624 0.120354 0.748947 As\n0.525177 0.382838 0.248598 As\n0.474823 0.617162 0.748598 As\n0.974823 0.882838 0.748598 As\n0.025177 0.117162 0.248598 As\n0.772575 0.499449 0.499477 As\n0.227425 0.500551 0.999477 As\n0.727425 0.999449 0.999477 As\n0.272575 0.000551 0.499477 As\n0.229054 0.500502 0.515424 As\n0.770946 0.499498 0.015424 As\n0.270946 0.000502 0.015424 As\n0.729054 0.999498 0.515424 As\n0.063057 0.289186 0.234689 As\n0.936943 0.710814 0.734689 As\n0.436943 0.789186 0.734689 As\n0.563057 0.210814 0.234689 As\n0.495517 0.292540 0.736424 As\n0.504483 0.707460 0.236424 As\n0.004483 0.792540 0.236424 As\n0.995517 0.207460 0.736424 As\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ce",
"Si",
"As"
],
"chemical_system": "As-Ce-Si",
"density": 5.713124953385861,
"density_atomic": 0.04377632720750839,
"volume": 913.73586026055,
"volume_molar": 13.756614919871806,
"formula_full": "Ce8 Si8 As24",
"formula_reduced": "CeSiAs3",
"formula_anonymous": "ABC3",
"energy": -226.39318866,
"energy_per_atom": -5.6598297165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.39318866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6141964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.090000Z",
"spacegroup": 33
},
{
"id": "mp-556367",
"created_at": "2022-09-04T14:45:18.670234Z",
"structure_string": "Cd1 Hg1 C4 S4 N4\n1.0\n-5.860193 5.860193 2.264685\n5.860193 -5.860193 2.264685\n5.860193 5.860193 -2.264685\nCd Hg C S N\n1 1 4 4 4\ndirect\n0.250000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n0.950338 0.136589 0.344622 C\n0.863411 0.208032 0.813749 C\n0.791968 0.605716 0.655378 C\n0.394284 0.049662 0.186251 C\n0.447787 0.177251 0.028064 S\n0.149186 0.419723 0.971936 S\n0.822749 0.850814 0.270536 S\n0.580277 0.552213 0.729464 S\n0.364238 0.962495 0.300077 N\n0.037505 0.337582 0.401744 N\n0.662418 0.064162 0.699923 N\n0.935838 0.635762 0.598256 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Cd",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Cd-Hg-N-S",
"density": 2.910833280525571,
"density_atomic": 0.04500247528817473,
"volume": 311.0939989489594,
"volume_molar": 13.381798937585181,
"formula_full": "Cd1 Hg1 C4 S4 N4",
"formula_reduced": "CdHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -88.96688867,
"energy_per_atom": -6.354777762142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.51088867,
"band_gap": 2.4633,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.765000Z",
"spacegroup": 82
}
]
}