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=1731",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=1729",
"results": [
{
"id": "mp-1227475",
"created_at": "2022-09-04T14:40:33.481383Z",
"structure_string": "Be4 Tl4 As4 O16\n1.0\n0.000000 0.000000 -5.020568\n0.000000 -8.371580 0.000000\n-9.959717 0.000000 0.000000\nBe Tl As O\n4 4 4 16\ndirect\n0.968227 0.125276 0.143200 Be\n0.468227 0.874724 0.856800 Be\n0.468227 0.625276 0.356800 Be\n0.968227 0.374724 0.643200 Be\n0.978359 0.856760 0.453306 Tl\n0.478359 0.143240 0.546694 Tl\n0.478359 0.356760 0.046694 Tl\n0.978359 0.643240 0.953306 Tl\n0.467863 0.924663 0.167186 As\n0.967863 0.075337 0.832813 As\n0.967863 0.424663 0.332813 As\n0.467863 0.575337 0.667187 As\n0.566696 0.797756 0.292384 O\n0.066696 0.202244 0.707616 O\n0.066696 0.297756 0.207616 O\n0.566696 0.702244 0.792384 O\n0.138365 0.970785 0.194135 O\n0.638365 0.029215 0.805865 O\n0.638365 0.470785 0.305865 O\n0.138365 0.529215 0.694135 O\n0.518558 0.830499 0.016684 O\n0.018558 0.169501 0.983316 O\n0.018558 0.330499 0.483316 O\n0.518558 0.669501 0.516684 O\n0.652932 0.097694 0.179308 O\n0.152932 0.902306 0.820692 O\n0.152932 0.597694 0.320692 O\n0.652932 0.402306 0.679308 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Be",
"Tl",
"As",
"O"
],
"chemical_system": "As-Be-O-Tl",
"density": 5.590266947632853,
"density_atomic": 0.06688839075794814,
"volume": 418.6077685935783,
"volume_molar": 9.003267520357271,
"formula_full": "Be4 Tl4 As4 O16",
"formula_reduced": "BeTlAsO4",
"formula_anonymous": "ABCD4",
"energy": -179.38162228,
"energy_per_atom": -6.40648651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.38962228,
"band_gap": 3.6851,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.718000Z",
"spacegroup": 33
},
{
"id": "mp-1225929",
"created_at": "2022-09-04T14:40:33.507546Z",
"structure_string": "Cs1 Ba2 Co2 F9\n1.0\n7.375079 -3.003196 0.000000\n7.375079 3.003196 0.000000\n6.152152 0.000000 5.055888\nCs Ba Co F\n1 2 2 9\ndirect\n0.214490 0.214490 0.214490 Cs\n0.999153 0.999153 0.999153 Ba\n0.793026 0.793026 0.793026 Ba\n0.389443 0.389443 0.389443 Co\n0.605422 0.605422 0.605422 Co\n0.265626 0.771718 0.265626 F\n0.771718 0.265626 0.265626 F\n0.265626 0.265626 0.771718 F\n0.734486 0.217901 0.734486 F\n0.217901 0.734486 0.734486 F\n0.734486 0.734486 0.217901 F\n0.987615 0.510505 0.510505 F\n0.510505 0.510505 0.987615 F\n0.510505 0.987615 0.510505 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cs",
"Ba",
"Co",
"F"
],
"chemical_system": "Ba-Co-Cs-F",
"density": 5.163417226616211,
"density_atomic": 0.06251010691868016,
"volume": 223.96378266018166,
"volume_molar": 9.633867316583295,
"formula_full": "Cs1 Ba2 Co2 F9",
"formula_reduced": "CsBa2Co2F9",
"formula_anonymous": "AB2C2D9",
"energy": -80.85447024,
"energy_per_atom": -5.775319302857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.42047024,
"band_gap": 1.495,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0029815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.809000Z",
"spacegroup": 160
},
{
"id": "mp-1220714",
"created_at": "2022-09-04T14:40:33.508767Z",
"structure_string": "Na1 La1 S2\n1.0\n6.729859 -2.118059 0.000000\n6.729859 2.118059 0.000000\n6.063252 0.000000 3.607514\nNa La S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n0.255121 0.255121 0.255121 S\n0.744879 0.744879 0.744879 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"La",
"S"
],
"chemical_system": "La-Na-S",
"density": 3.6494212416180565,
"density_atomic": 0.03889358283554749,
"volume": 102.8447293455343,
"volume_molar": 15.483635913572757,
"formula_full": "Na1 La1 S2",
"formula_reduced": "NaLaS2",
"formula_anonymous": "ABC2",
"energy": -22.93696518,
"energy_per_atom": -5.734241295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.93096518,
"band_gap": 2.5989,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.027000Z",
"spacegroup": 166
},
{
"id": "mp-776491",
"created_at": "2022-09-04T14:40:33.366103Z",
"structure_string": "Lu8 P16 O52\n1.0\n9.497024 0.000000 0.000000\n0.000000 8.743963 0.000000\n0.000000 3.840440 13.290302\nLu P O\n8 16 52\ndirect\n0.996600 0.972071 0.720904 Lu\n0.503400 0.972071 0.220904 Lu\n0.001274 0.553582 0.737599 Lu\n0.501274 0.446418 0.762401 Lu\n0.498726 0.553582 0.237599 Lu\n0.998726 0.446418 0.262401 Lu\n0.496600 0.027929 0.779096 Lu\n0.003400 0.027929 0.279096 Lu\n0.760302 0.855685 0.936249 P\n0.269804 0.712549 0.845699 P\n0.704648 0.782835 0.657583 P\n0.739698 0.855685 0.436249 P\n0.750178 0.504091 0.939109 P\n0.230196 0.712549 0.345699 P\n0.795352 0.782835 0.157583 P\n0.250178 0.495909 0.560891 P\n0.749822 0.504091 0.439109 P\n0.204648 0.217165 0.842417 P\n0.769804 0.287451 0.654301 P\n0.249822 0.495909 0.060891 P\n0.260302 0.144315 0.563751 P\n0.295352 0.217165 0.342417 P\n0.730196 0.287451 0.154301 P\n0.239698 0.144315 0.063751 P\n0.632184 0.961159 0.911559 O\n0.879228 0.889770 0.861688 O\n0.337240 0.862959 0.858719 O\n0.628119 0.880930 0.715825 O\n0.867816 0.961159 0.411559 O\n0.675358 0.871537 0.540000 O\n0.705040 0.672114 0.960568 O\n0.134484 0.748368 0.779031 O\n0.867960 0.780041 0.673285 O\n0.620772 0.889770 0.361688 O\n0.206371 0.607861 0.953047 O\n0.162760 0.862959 0.358719 O\n0.871881 0.880930 0.215825 O\n0.373123 0.609673 0.808603 O\n0.880856 0.530398 0.875431 O\n0.647419 0.615260 0.676237 O\n0.824642 0.871537 0.040000 O\n0.794960 0.672114 0.460568 O\n0.365516 0.748368 0.279031 O\n0.632040 0.780041 0.173285 O\n0.123684 0.564100 0.600014 O\n0.293629 0.607861 0.453047 O\n0.623684 0.435900 0.899986 O\n0.147419 0.384740 0.823763 O\n0.380856 0.469602 0.624569 O\n0.126877 0.609673 0.308603 O\n0.873123 0.390327 0.691397 O\n0.619144 0.530398 0.375431 O\n0.852581 0.615260 0.176237 O\n0.376316 0.564100 0.100014 O\n0.706371 0.392139 0.546953 O\n0.876316 0.435900 0.399986 O\n0.367960 0.219959 0.826715 O\n0.634484 0.251632 0.720969 O\n0.205040 0.327886 0.539432 O\n0.175358 0.128463 0.960000 O\n0.352581 0.384740 0.323763 O\n0.119144 0.469602 0.124569 O\n0.626877 0.390327 0.191397 O\n0.128119 0.119070 0.784175 O\n0.837240 0.137041 0.641281 O\n0.793629 0.392139 0.046953 O\n0.379228 0.110230 0.638312 O\n0.132040 0.219959 0.326715 O\n0.865516 0.251632 0.220969 O\n0.294960 0.327886 0.039432 O\n0.324642 0.128463 0.460000 O\n0.132184 0.038841 0.588441 O\n0.371881 0.119070 0.284175 O\n0.662760 0.137041 0.141281 O\n0.120772 0.110230 0.138312 O\n0.367816 0.038841 0.088441 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Lu",
"P",
"O"
],
"chemical_system": "Lu-O-P",
"density": 4.103447899420163,
"density_atomic": 0.068862517517687,
"volume": 1103.6482943058213,
"volume_molar": 8.745164970846792,
"formula_full": "Lu8 P16 O52",
"formula_reduced": "Lu2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -621.13091236,
"energy_per_atom": -8.172775162631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.40691236,
"band_gap": 5.4581,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0214404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.657000Z",
"spacegroup": 14
},
{
"id": "mp-1174203",
"created_at": "2022-09-04T14:40:33.366809Z",
"structure_string": "Li8 Mn6 Co2 O16\n1.0\n-1.777326 4.847966 2.913556\n1.627377 -5.050293 8.985519\n3.439583 4.815620 -0.126922\nLi Mn Co O\n8 6 2 16\ndirect\n0.248250 0.249971 0.501731 Li\n0.750561 0.750426 0.498790 Li\n0.499853 0.998804 0.500281 Li\n0.999925 0.498837 0.500719 Li\n0.751199 0.249107 0.500210 Li\n0.253388 0.750271 0.497904 Li\n0.000139 0.000937 0.499292 Li\n0.499961 0.500852 0.499438 Li\n0.252313 0.750280 0.998207 Mn\n0.999139 0.499652 0.000931 Mn\n0.249931 0.249279 0.000671 Mn\n0.748783 0.250492 0.001643 Mn\n0.498530 0.999803 0.001717 Mn\n0.753339 0.749032 0.997510 Mn\n0.000147 0.000138 0.999554 Co\n0.499461 0.499838 0.999979 Co\n0.848783 0.368852 0.255917 O\n0.351430 0.868870 0.254051 O\n0.649530 0.132004 0.746655 O\n0.152443 0.631546 0.743311 O\n0.159595 0.124043 0.213238 O\n0.662455 0.624167 0.211230 O\n0.395699 0.361419 0.222384 O\n0.899776 0.861159 0.218807 O\n0.629499 0.130270 0.219806 O\n0.133438 0.629758 0.216041 O\n0.334244 0.375535 0.792652 O\n0.835406 0.876030 0.790970 O\n0.101612 0.138866 0.780301 O\n0.604349 0.638490 0.778200 O\n0.867620 0.370437 0.779811 O\n0.369200 0.870833 0.778048 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.200592178019314,
"density_atomic": 0.10665031721116044,
"volume": 300.04598989276474,
"volume_molar": 5.646622455024271,
"formula_full": "Li8 Mn6 Co2 O16",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -228.49244976,
"energy_per_atom": -7.140389055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.21644976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0005704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.301000Z",
"spacegroup": 12
},
{
"id": "mp-1193955",
"created_at": "2022-09-04T14:40:33.366995Z",
"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.202570 0.000000 0.000000\n0.000000 5.161750 0.000000\n0.000000 0.010631 7.364032\nMg Si H O\n2 2 12 12\ndirect\n0.008149 0.752794 0.251218 Mg\n0.508149 0.247206 0.748782 Mg\n0.507834 0.252043 0.249209 Si\n0.007834 0.747957 0.750791 Si\n0.301044 0.458484 0.489613 H\n0.801044 0.541516 0.510387 H\n0.201224 0.964609 0.985577 H\n0.701224 0.035391 0.014423 H\n0.044691 0.303581 0.773779 H\n0.544691 0.696419 0.226221 H\n0.453950 0.773733 0.731286 H\n0.953950 0.226267 0.268714 H\n0.351892 0.934163 0.447175 H\n0.851892 0.065837 0.552825 H\n0.191907 0.412258 0.051064 H\n0.691907 0.587742 0.948936 H\n0.467234 0.367218 0.479325 O\n0.967234 0.632782 0.520675 O\n0.038286 0.866912 0.980083 O\n0.538286 0.133088 0.019917 O\n0.310859 0.890764 0.690814 O\n0.810859 0.109236 0.309186 O\n0.168577 0.441793 0.811595 O\n0.668577 0.558207 0.188405 O\n0.349406 0.948958 0.312049 O\n0.849406 0.051042 0.687951 O\n0.205946 0.402172 0.186855 O\n0.705946 0.597828 0.813145 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.593540093695127,
"density_atomic": 0.14158833200698737,
"volume": 197.7564083360923,
"volume_molar": 4.253274739971376,
"formula_full": "Mg2 Si2 H12 O12",
"formula_reduced": "MgSi(HO)6",
"formula_anonymous": "ABC6D6",
"energy": -168.00342138,
"energy_per_atom": -6.0001221921428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.75942138,
"band_gap": 5.5255,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.915000Z",
"spacegroup": 4
},
{
"id": "mp-13451",
"created_at": "2022-09-04T14:40:33.368121Z",
"structure_string": "Dy8 Sb20\n1.0\n4.233930 0.000000 0.000000\n0.000000 13.208374 0.000000\n0.000000 3.092550 14.367821\nDy Sb\n8 20\ndirect\n0.250000 0.393183 0.770458 Dy\n0.750000 0.606817 0.229542 Dy\n0.250000 0.662409 0.854948 Dy\n0.750000 0.337591 0.145052 Dy\n0.250000 0.669082 0.577630 Dy\n0.750000 0.330918 0.422370 Dy\n0.250000 0.952651 0.361603 Dy\n0.750000 0.047349 0.638397 Dy\n0.250000 0.141664 0.779246 Sb\n0.750000 0.858336 0.220754 Sb\n0.250000 0.143343 0.481674 Sb\n0.750000 0.856657 0.518326 Sb\n0.250000 0.152079 0.172601 Sb\n0.750000 0.847921 0.827399 Sb\n0.250000 0.419807 0.975354 Sb\n0.750000 0.580193 0.024646 Sb\n0.750000 0.030293 0.906222 Sb\n0.250000 0.969707 0.093778 Sb\n0.750000 0.138333 0.322620 Sb\n0.250000 0.861667 0.677380 Sb\n0.750000 0.278970 0.938303 Sb\n0.250000 0.721030 0.061697 Sb\n0.750000 0.285206 0.652903 Sb\n0.250000 0.714794 0.347097 Sb\n0.750000 0.575461 0.734518 Sb\n0.250000 0.424539 0.265482 Sb\n0.750000 0.574592 0.449133 Sb\n0.250000 0.425408 0.550867 Sb\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Dy",
"Sb"
],
"chemical_system": "Dy-Sb",
"density": 7.719319533689682,
"density_atomic": 0.034847697765638445,
"volume": 803.4964085234172,
"volume_molar": 17.281315972437437,
"formula_full": "Dy8 Sb20",
"formula_reduced": "Dy2Sb5",
"formula_anonymous": "A2B5",
"energy": -141.12147908,
"energy_per_atom": -5.0400528242857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.28147908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.390000Z",
"spacegroup": 11
},
{
"id": "mp-1209355",
"created_at": "2022-09-04T14:40:33.381509Z",
"structure_string": "Sr4 B22 H2 O42\n1.0\n21.430809 0.000000 0.000000\n0.000000 6.697909 0.000000\n0.000000 3.320294 5.910704\nSr B H O\n4 22 2 42\ndirect\n0.471337 0.979954 0.071450 Sr\n0.971337 0.020046 0.928550 Sr\n0.363160 0.306854 0.381548 Sr\n0.863160 0.693146 0.618452 Sr\n0.330968 0.802961 0.478985 B\n0.830968 0.197039 0.521015 B\n0.855373 0.588999 0.209261 B\n0.355373 0.411001 0.790739 B\n0.334435 0.985098 0.054930 B\n0.834435 0.014902 0.945070 B\n0.112313 0.611089 0.803927 B\n0.612313 0.388911 0.196073 B\n0.203811 0.324250 0.406723 B\n0.703811 0.675750 0.593277 B\n0.493633 0.876865 0.660190 B\n0.993633 0.123135 0.339810 B\n0.498582 0.562267 0.576314 B\n0.998582 0.437733 0.423686 B\n0.013055 0.696972 0.605496 B\n0.513055 0.303028 0.394504 B\n0.235265 0.905430 0.247629 B\n0.735265 0.094570 0.752371 B\n0.350097 0.724231 0.873827 B\n0.850097 0.275769 0.126173 B\n0.014816 0.517503 0.028624 B\n0.514816 0.482497 0.971376 B\n0.596205 0.945144 0.147609 H\n0.096205 0.054856 0.852391 H\n0.262933 0.805944 0.455131 O\n0.762933 0.194056 0.544869 O\n0.177109 0.600004 0.812050 O\n0.677109 0.399996 0.187950 O\n0.361509 0.965033 0.265399 O\n0.861509 0.034967 0.734601 O\n0.852221 0.511944 0.053146 O\n0.352221 0.488056 0.946854 O\n0.492585 0.513946 0.403588 O\n0.992585 0.486054 0.596412 O\n0.347138 0.877293 0.648483 O\n0.847138 0.122707 0.351517 O\n0.985767 0.897100 0.403342 O\n0.485767 0.102900 0.596658 O\n0.081034 0.711061 0.602387 O\n0.581034 0.288939 0.397613 O\n0.267326 0.004918 0.047355 O\n0.767326 0.995082 0.952645 O\n0.354053 0.563646 0.563810 O\n0.854054 0.436354 0.436190 O\n0.356127 0.775490 0.045196 O\n0.856127 0.224510 0.954804 O\n0.243561 0.411009 0.225506 O\n0.743561 0.588991 0.774494 O\n0.747722 0.755814 0.418990 O\n0.247722 0.244186 0.581010 O\n0.992048 0.277732 0.112265 O\n0.492048 0.722268 0.887735 O\n0.083387 0.515107 0.009885 O\n0.583387 0.484893 0.990115 O\n0.141781 0.308294 0.435396 O\n0.641781 0.691706 0.564604 O\n0.170680 0.909411 0.230742 O\n0.670680 0.090589 0.769258 O\n0.498347 0.799550 0.503431 O\n0.998347 0.200450 0.496569 O\n0.999151 0.592317 0.197706 O\n0.499151 0.407683 0.802294 O\n0.864552 0.816356 0.142679 O\n0.364552 0.183644 0.857321 O\n0.485920 0.319054 0.186242 O\n0.985920 0.680946 0.813758 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Sr",
"B",
"H",
"O"
],
"chemical_system": "B-H-O-Sr",
"density": 2.470580576535424,
"density_atomic": 0.08250514283966395,
"volume": 848.4319593996005,
"volume_molar": 7.299109549695714,
"formula_full": "Sr4 B22 H2 O42",
"formula_reduced": "Sr2B11HO21",
"formula_anonymous": "AB2C11D21",
"energy": -540.40588538,
"energy_per_atom": -7.720084076857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.55188538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.188000Z",
"spacegroup": 4
},
{
"id": "mp-1209003",
"created_at": "2022-09-04T14:40:33.384591Z",
"structure_string": "Sc10 Ru6\n1.0\n0.000000 0.000000 -5.861459\n-3.886151 -6.731012 0.000000\n-3.886151 6.731012 0.000000\nSc Ru\n10 6\ndirect\n0.000000 0.666667 0.333333 Sc\n0.000000 0.333333 0.666667 Sc\n0.500000 0.333333 0.666667 Sc\n0.500000 0.666667 0.333333 Sc\n0.750000 0.742982 0.742982 Sc\n0.250000 0.257018 0.257018 Sc\n0.750000 0.000000 0.257018 Sc\n0.250000 0.000000 0.742982 Sc\n0.750000 0.257018 0.000000 Sc\n0.250000 0.742982 0.000000 Sc\n0.750000 0.402215 0.402215 Ru\n0.250000 0.597785 0.597785 Ru\n0.750000 0.000000 0.597785 Ru\n0.250000 0.000000 0.402215 Ru\n0.750000 0.597785 0.000000 Ru\n0.250000 0.402215 0.000000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sc",
"Ru"
],
"chemical_system": "Ru-Sc",
"density": 5.718322763232915,
"density_atomic": 0.052177614425862974,
"volume": 306.64491230686184,
"volume_molar": 11.541617657811114,
"formula_full": "Sc10 Ru6",
"formula_reduced": "Sc5Ru3",
"formula_anonymous": "A3B5",
"energy": -126.27093682,
"energy_per_atom": -7.89193355125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.27093682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.045433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.582000Z",
"spacegroup": 193
},
{
"id": "mp-1233506",
"created_at": "2022-09-04T14:40:33.387031Z",
"structure_string": "Mg1 Hg8 N4 O16\n1.0\n5.999800 0.029703 -0.473088\n0.080691 7.045280 0.286012\n0.960126 0.552420 12.424535\nMg Hg N O\n1 8 4 16\ndirect\n0.738449 0.388237 0.324073 Mg\n0.471916 0.765626 0.242623 Hg\n0.463854 0.259314 0.171581 Hg\n0.516240 0.210940 0.749607 Hg\n0.497984 0.710780 0.758067 Hg\n0.884613 0.519893 0.585985 Hg\n0.151037 0.962082 0.943071 Hg\n0.250863 0.542723 0.475507 Hg\n0.747993 0.952021 0.018146 Hg\n0.987938 0.998001 0.648151 N\n0.048222 0.449016 0.858975 N\n0.989534 0.545837 0.146149 N\n0.004813 0.042554 0.368082 N\n0.068659 0.594384 0.790090 O\n0.953520 0.143633 0.701046 O\n0.018005 0.465398 0.243872 O\n0.015028 0.875282 0.341113 O\n0.432590 0.933865 0.100601 O\n0.542847 0.580644 0.379047 O\n0.468731 0.952360 0.844480 O\n0.554609 0.480579 0.663417 O\n0.793614 0.589449 0.116134 O\n0.172362 0.137001 0.386050 O\n0.822714 0.900920 0.621570 O\n0.222996 0.358172 0.892635 O\n0.153723 0.574738 0.087503 O\n0.806144 0.119487 0.376830 O\n0.859200 0.400116 0.891986 O\n0.183231 0.954357 0.622568 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Hg",
"N",
"O"
],
"chemical_system": "Hg-Mg-N-O",
"density": 6.111469624308335,
"density_atomic": 0.05498694360597968,
"volume": 527.3979257295241,
"volume_molar": 10.951946707845584,
"formula_full": "Mg1 Hg8 N4 O16",
"formula_reduced": "MgHg8(NO4)4",
"formula_anonymous": "AB4C8D16",
"energy": -140.09064604,
"energy_per_atom": -4.830711932413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.09864604,
"band_gap": 0.9766,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.312000Z",
"spacegroup": 1
},
{
"id": "mp-1183992",
"created_at": "2022-09-04T14:40:33.388107Z",
"structure_string": "Cs1 Np3\n1.0\n4.671867 0.000000 0.000000\n0.000000 4.671867 0.000000\n0.000000 0.000000 4.671867\nCs Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Np\n0.500000 0.000000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Np"
],
"chemical_system": "Cs-Np",
"density": 13.742681393345897,
"density_atomic": 0.03922731467741197,
"volume": 101.96976348991066,
"volume_molar": 15.35190672500377,
"formula_full": "Cs1 Np3",
"formula_reduced": "CsNp3",
"formula_anonymous": "AB3",
"energy": -33.32040427,
"energy_per_atom": -8.3301010675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.32040427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2165845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.193000Z",
"spacegroup": 221
},
{
"id": "mp-1212051",
"created_at": "2022-09-04T14:40:33.398974Z",
"structure_string": "K4 Al4 Si6 H4 O20\n1.0\n0.000000 9.981094 10.004274\n3.253302 0.000000 10.004274\n3.253302 9.981094 0.000000\nK Al Si H O\n4 4 6 4 20\ndirect\n0.373990 0.417552 0.336084 K\n0.872374 0.336084 0.417552 K\n0.913916 0.377626 0.876010 K\n0.832448 0.876010 0.377626 K\n0.744472 0.865052 0.912316 Al\n0.478161 0.912316 0.865052 Al\n0.337684 0.771839 0.505528 Al\n0.384948 0.505528 0.771839 Al\n0.000107 0.499893 0.499893 Si\n0.750107 0.249893 0.249893 Si\n0.989297 0.850427 0.899495 Si\n0.260782 0.899495 0.850427 Si\n0.350505 0.989218 0.260703 Si\n0.399573 0.260703 0.989218 Si\n0.812721 0.221582 0.723049 H\n0.242648 0.723049 0.221582 H\n0.526951 0.007352 0.437279 H\n0.028418 0.437279 0.007352 H\n0.857433 0.846526 0.945712 O\n0.350328 0.945712 0.846526 O\n0.304288 0.899672 0.392567 O\n0.403474 0.392567 0.899672 O\n0.158108 0.785933 0.654888 O\n0.401071 0.654888 0.785933 O\n0.595112 0.848929 0.091892 O\n0.464067 0.091892 0.848929 O\n0.617229 0.480743 0.285896 O\n0.616132 0.285896 0.480743 O\n0.964104 0.633868 0.632771 O\n0.769257 0.632772 0.633868 O\n0.562113 0.127525 0.980118 O\n0.330244 0.980118 0.127525 O\n0.269882 0.919756 0.687887 O\n0.122475 0.687887 0.919756 O\n0.791452 0.114495 0.107515 O\n0.986539 0.107515 0.114495 O\n0.142485 0.263461 0.458548 O\n0.135505 0.458548 0.263461 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-O-Si",
"density": 1.934381039523458,
"density_atomic": 0.05848782847575814,
"volume": 649.7078279415028,
"volume_molar": 10.296399980888397,
"formula_full": "K4 Al4 Si6 H4 O20",
"formula_reduced": "K2Al2Si3(HO5)2",
"formula_anonymous": "A2B2C2D3E10",
"energy": -263.8339287,
"energy_per_atom": -6.942998123684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.0939287,
"band_gap": 3.2234,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.311000Z",
"spacegroup": 43
}
]
}