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=-is_magnetic&page=85",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=83",
"results": [
{
"id": "mp-1173822",
"created_at": "2022-09-04T14:46:55.605405Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n10.532215 0.957250 1.758937\n0.704736 8.582749 4.783235\n-0.570596 -0.020854 10.249143\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.000067 0.499811 0.999487 Na\n0.252243 0.276138 0.450808 Na\n0.247757 0.723862 0.549192 Na\n0.499933 0.500189 0.000513 Na\n0.747846 0.273406 0.450547 Na\n0.752154 0.726594 0.549453 Na\n0.999971 0.999406 0.001124 Mg\n0.251987 0.089252 0.820740 Mg\n0.248013 0.910748 0.179260 Mg\n0.500029 0.000594 0.998876 Mg\n0.499934 0.180723 0.638995 Mg\n0.747826 0.090474 0.820638 Mg\n0.752174 0.909526 0.179362 Mg\n0.000066 0.819277 0.361005 Mg\n0.999949 0.178387 0.643639 Cr\n0.500051 0.821613 0.356361 Cr\n0.101562 0.117938 0.341774 Si\n0.102174 0.459525 0.657176 Si\n0.143831 0.634004 0.169345 Si\n0.143541 0.802682 0.828125 Si\n0.356459 0.197318 0.171875 Si\n0.356169 0.365996 0.830655 Si\n0.397826 0.540475 0.342824 Si\n0.398438 0.882062 0.658226 Si\n0.602409 0.115878 0.343777 Si\n0.601210 0.459964 0.658620 Si\n0.643866 0.631020 0.171061 Si\n0.643757 0.804127 0.829817 Si\n0.856243 0.195873 0.170183 Si\n0.856134 0.368980 0.828939 Si\n0.898790 0.540036 0.341380 Si\n0.897591 0.884122 0.656223 Si\n0.035719 0.524217 0.249105 O\n0.098016 0.116461 0.500215 O\n0.034613 0.775113 0.748498 O\n0.101215 0.608631 0.499010 O\n0.131991 0.283754 0.665952 O\n0.106823 0.804032 0.166561 O\n0.148512 0.655917 0.998630 O\n0.214995 0.221936 0.244097 O\n0.136748 0.952468 0.335516 O\n0.104119 0.974720 0.825834 O\n0.213940 0.460435 0.759578 O\n0.286060 0.539565 0.240422 O\n0.351488 0.344083 0.001370 O\n0.395881 0.025280 0.174166 O\n0.363252 0.047532 0.664484 O\n0.285005 0.778064 0.755903 O\n0.393177 0.195968 0.833439 O\n0.368009 0.716246 0.334048 O\n0.398785 0.391369 0.500990 O\n0.465387 0.224887 0.251502 O\n0.401984 0.883539 0.499785 O\n0.464281 0.475783 0.750895 O\n0.534584 0.524322 0.250037 O\n0.601797 0.107177 0.501870 O\n0.535542 0.774115 0.750038 O\n0.597422 0.616551 0.500245 O\n0.636648 0.288387 0.664631 O\n0.604466 0.800421 0.173909 O\n0.649035 0.655079 0.000378 O\n0.714057 0.219121 0.241359 O\n0.632078 0.949003 0.334663 O\n0.606704 0.971073 0.833280 O\n0.714984 0.466311 0.756003 O\n0.785016 0.533689 0.243997 O\n0.850965 0.344921 0.999622 O\n0.893296 0.028927 0.166720 O\n0.867922 0.050997 0.665337 O\n0.785943 0.780879 0.758641 O\n0.895534 0.199579 0.826091 O\n0.863352 0.711613 0.335369 O\n0.902578 0.383449 0.499755 O\n0.964458 0.225885 0.249962 O\n0.898203 0.892823 0.498130 O\n0.965416 0.475678 0.749963 O\n0.147153 0.102557 0.999191 F\n0.352847 0.897443 0.000809 F\n0.647130 0.101519 0.001493 F\n0.852870 0.898481 0.998507 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Cr",
"Si",
"O",
"F"
],
"chemical_system": "Cr-F-Mg-Na-O-Si",
"density": 2.985116545100285,
"density_atomic": 0.08633836568252319,
"volume": 926.5869161129348,
"volume_molar": 6.975046044008007,
"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -603.5534270999999,
"energy_per_atom": -7.5444178387499985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.4794271,
"band_gap": 3.4495,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0120976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.926000Z",
"spacegroup": 15
},
{
"id": "mp-1372745",
"created_at": "2022-09-04T14:46:55.628181Z",
"structure_string": "Mg4 Ta2 W2 O12\n1.0\n7.754898 0.000000 0.000000\n0.000000 5.366435 0.000000\n0.000000 0.147585 5.459261\nMg Ta W O\n4 2 2 12\ndirect\n0.750000 0.007420 0.033453 Mg\n0.750000 0.496482 0.545473 Mg\n0.250000 0.503518 0.454527 Mg\n0.250000 0.992580 0.966547 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.430156 0.155230 0.185133 O\n0.568548 0.688843 0.335869 O\n0.569844 0.844770 0.814867 O\n0.068548 0.311157 0.664131 O\n0.250000 0.871730 0.574416 O\n0.431452 0.311157 0.664131 O\n0.931452 0.688843 0.335869 O\n0.069844 0.155230 0.185133 O\n0.750000 0.361020 0.901892 O\n0.930156 0.844770 0.814867 O\n0.250000 0.638980 0.098108 O\n0.750000 0.128270 0.425584 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Ta",
"W",
"O"
],
"chemical_system": "Mg-O-Ta-W",
"density": 7.446245247175168,
"density_atomic": 0.088030703892997,
"volume": 227.19345768619982,
"volume_molar": 6.840954909686996,
"formula_full": "Mg4 Ta2 W2 O12",
"formula_reduced": "Mg2TaWO6",
"formula_anonymous": "ABC2D6",
"energy": -170.23093028,
"energy_per_atom": -8.511546513999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.11093028,
"band_gap": 1.7163999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9995873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.723000Z",
"spacegroup": 11
},
{
"id": "mp-18435",
"created_at": "2022-09-04T14:46:38.638047Z",
"structure_string": "Na4 Mo4 P8 O28\n1.0\n8.321559 0.000000 0.000000\n0.000000 7.562805 0.000000\n0.000000 3.688156 9.225980\nNa Mo P O\n4 4 8 28\ndirect\n0.980596 0.715198 0.786118 Na\n0.480596 0.284802 0.713882 Na\n0.019404 0.284802 0.213882 Na\n0.519404 0.715198 0.286118 Na\n0.504853 0.743435 0.749739 Mo\n0.004853 0.256565 0.750261 Mo\n0.495147 0.256565 0.250261 Mo\n0.995147 0.743435 0.249739 Mo\n0.716987 0.328071 0.953789 P\n0.216987 0.671929 0.546211 P\n0.283013 0.671929 0.046211 P\n0.783013 0.328071 0.453789 P\n0.753687 0.926785 0.957992 P\n0.253687 0.073215 0.542008 P\n0.246313 0.073215 0.042008 P\n0.746313 0.926785 0.457992 P\n0.666648 0.127435 0.939107 O\n0.166648 0.872565 0.560893 O\n0.333352 0.872565 0.060893 O\n0.833352 0.127435 0.439107 O\n0.390738 0.627239 0.602319 O\n0.890738 0.372761 0.897681 O\n0.609262 0.372761 0.397681 O\n0.109262 0.627239 0.102319 O\n0.719285 0.816891 0.620015 O\n0.219285 0.183109 0.879985 O\n0.280715 0.183109 0.379985 O\n0.780715 0.816891 0.120015 O\n0.409715 0.026232 0.631838 O\n0.909715 0.973768 0.868162 O\n0.590285 0.973768 0.368162 O\n0.090285 0.026232 0.131838 O\n0.908201 0.459168 0.354105 O\n0.408201 0.540832 0.145895 O\n0.091799 0.540832 0.645895 O\n0.591799 0.459168 0.854105 O\n0.208804 0.691794 0.387507 O\n0.708804 0.308206 0.112493 O\n0.791196 0.308206 0.612493 O\n0.291196 0.691794 0.887507 O\n0.869885 0.827509 0.399926 O\n0.369885 0.172491 0.100074 O\n0.130115 0.172491 0.600074 O\n0.630115 0.827509 0.899926 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-Na-O-P",
"density": 3.3503367011220933,
"density_atomic": 0.07577964533176776,
"volume": 580.6308515613316,
"volume_molar": 7.946910722047739,
"formula_full": "Na4 Mo4 P8 O28",
"formula_reduced": "NaMoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -343.3971576,
"energy_per_atom": -7.804480854545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.3531576,
"band_gap": 3.9664,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0027465,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.954000Z",
"spacegroup": 14
},
{
"id": "mp-1200299",
"created_at": "2022-09-04T14:46:36.639782Z",
"structure_string": "Nd4 Cu4 Pb4 C12 O44\n1.0\n6.434488 0.000000 0.000000\n0.000000 7.561270 0.000000\n0.000000 0.000000 19.095136\nNd Cu Pb C O\n4 4 4 12 44\ndirect\n0.397217 0.500566 0.809853 Nd\n0.602783 0.000566 0.190147 Nd\n0.102783 0.000566 0.309853 Nd\n0.897217 0.500566 0.690147 Nd\n0.194838 0.803018 0.940263 Cu\n0.805162 0.303018 0.059737 Cu\n0.305162 0.303018 0.440263 Cu\n0.694838 0.803018 0.559737 Cu\n0.112194 0.008855 0.643013 Pb\n0.887806 0.508855 0.356987 Pb\n0.387806 0.508855 0.143013 Pb\n0.612194 0.008855 0.856987 Pb\n0.397779 0.662588 0.657677 C\n0.602221 0.162588 0.342323 C\n0.102221 0.162588 0.157677 C\n0.897779 0.662588 0.842323 C\n0.676333 0.167227 0.715127 C\n0.323667 0.667227 0.284873 C\n0.823667 0.667227 0.215127 C\n0.176333 0.167227 0.784873 C\n0.507155 0.432765 0.959289 C\n0.492845 0.932765 0.040711 C\n0.992845 0.932765 0.459289 C\n0.007155 0.432765 0.540711 C\n0.427875 0.756616 0.601306 O\n0.572125 0.256616 0.398694 O\n0.072125 0.256616 0.101306 O\n0.927875 0.756616 0.898694 O\n0.524292 0.547911 0.682068 O\n0.475708 0.047911 0.317932 O\n0.975708 0.047911 0.182068 O\n0.024292 0.547911 0.817932 O\n0.224783 0.690170 0.691346 O\n0.775217 0.190170 0.308654 O\n0.275217 0.190170 0.191346 O\n0.724783 0.690170 0.808654 O\n0.780924 0.196988 0.658155 O\n0.219076 0.696988 0.341845 O\n0.719076 0.696988 0.158155 O\n0.280924 0.196988 0.841845 O\n0.575700 0.024540 0.727061 O\n0.424300 0.524540 0.272939 O\n0.924300 0.524540 0.227061 O\n0.075700 0.024540 0.772939 O\n0.682759 0.293347 0.763303 O\n0.317241 0.793347 0.236697 O\n0.817241 0.793347 0.263303 O\n0.182759 0.293347 0.736697 O\n0.329578 0.499633 0.947098 O\n0.670422 0.999633 0.052902 O\n0.170422 0.999633 0.447098 O\n0.829578 0.499633 0.552902 O\n0.632672 0.393338 0.909390 O\n0.367328 0.893338 0.090610 O\n0.867328 0.893338 0.409390 O\n0.132672 0.393338 0.590610 O\n0.556071 0.403363 0.025409 O\n0.443929 0.903363 0.974591 O\n0.943929 0.903363 0.525409 O\n0.056071 0.403363 0.474591 O\n0.329227 0.795563 0.857254 O\n0.670773 0.295563 0.142746 O\n0.170773 0.295563 0.357254 O\n0.829227 0.795563 0.642746 O\n0.583847 0.793013 0.475562 O\n0.416153 0.293013 0.524438 O\n0.916153 0.293013 0.975562 O\n0.083847 0.793013 0.024438 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Nd",
"Cu",
"Pb",
"C",
"O"
],
"chemical_system": "C-Cu-Nd-O-Pb",
"density": 4.4828528460427535,
"density_atomic": 0.0731943258841496,
"volume": 929.033762912564,
"volume_molar": 8.227606016252835,
"formula_full": "Nd4 Cu4 Pb4 C12 O44",
"formula_reduced": "NdCuPbC3O11",
"formula_anonymous": "ABCD3E11",
"energy": -501.89311449,
"energy_per_atom": -7.3807810954411766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.66511449,
"band_gap": 0.2002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0007663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.850000Z",
"spacegroup": 33
},
{
"id": "mp-1520808",
"created_at": "2022-09-04T14:46:38.791525Z",
"structure_string": "Pr1 Eu1 Hf1 V1 O6\n1.0\n0.000000 -4.027456 -4.027456\n4.027456 -0.000000 -4.027456\n4.027456 -4.027456 0.000000\nPr Eu Hf V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 V\n0.747161 0.252839 0.252839 O\n0.252839 0.747161 0.747161 O\n0.747161 0.252839 0.747161 O\n0.252839 0.747161 0.252839 O\n0.747161 0.747161 0.252839 O\n0.252839 0.252839 0.747161 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Pr",
"Eu",
"Hf",
"V",
"O"
],
"chemical_system": "Eu-Hf-O-Pr-V",
"density": 7.858245977166213,
"density_atomic": 0.07653808484504422,
"volume": 130.65390936088326,
"volume_molar": 7.868162330155207,
"formula_full": "Pr1 Eu1 Hf1 V1 O6",
"formula_reduced": "PrEuHfVO6",
"formula_anonymous": "ABCDE6",
"energy": -97.06207823,
"energy_per_atom": -9.706207823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.24007823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.323000Z",
"spacegroup": 216
},
{
"id": "mp-1176835",
"created_at": "2022-09-04T14:46:35.310748Z",
"structure_string": "Li8 Fe7 P12 W1 O48\n1.0\n8.677756 0.000000 0.000000\n-0.008443 8.797819 0.000000\n-0.021760 -0.056612 12.204946\nLi Fe P W O\n8 7 12 1 48\ndirect\n0.217334 0.722563 0.180721 Li\n0.219333 0.778981 0.819931 Li\n0.281439 0.222291 0.317315 Li\n0.281098 0.277143 0.684018 Li\n0.715509 0.726478 0.314993 Li\n0.717507 0.789973 0.683652 Li\n0.786111 0.222059 0.179580 Li\n0.787779 0.273759 0.828392 Li\n0.247381 0.961002 0.613630 Fe\n0.248614 0.542530 0.383365 Fe\n0.251419 0.041615 0.112529 Fe\n0.252644 0.457013 0.891059 Fe\n0.749584 0.540245 0.111629 Fe\n0.746412 0.962213 0.891677 Fe\n0.749645 0.036459 0.384098 Fe\n0.044028 0.244793 0.496466 P\n0.104210 0.393654 0.147440 P\n0.105957 0.106232 0.852391 P\n0.388933 0.603862 0.645552 P\n0.393614 0.894591 0.354344 P\n0.461003 0.749607 0.000203 P\n0.540030 0.250595 0.001030 P\n0.603555 0.392090 0.349620 P\n0.601966 0.103445 0.643812 P\n0.898209 0.611812 0.853229 P\n0.895297 0.892437 0.147391 P\n0.963844 0.752239 0.497017 P\n0.753041 0.461603 0.613787 W\n0.055222 0.637952 0.431302 O\n0.052381 0.853777 0.574860 O\n0.073315 0.894891 0.156379 O\n0.072800 0.604547 0.839678 O\n0.142168 0.165611 0.583173 O\n0.146124 0.340099 0.421979 O\n0.153679 0.434129 0.030601 O\n0.156038 0.066035 0.969031 O\n0.162100 0.233617 0.180514 O\n0.162292 0.267273 0.819502 O\n0.174548 0.514811 0.226315 O\n0.174470 0.985292 0.772829 O\n0.325918 0.014861 0.275279 O\n0.327970 0.483986 0.724740 O\n0.346831 0.766336 0.680478 O\n0.336089 0.733737 0.320536 O\n0.349621 0.567124 0.527433 O\n0.342755 0.934202 0.471647 O\n0.351206 0.836834 0.079232 O\n0.351092 0.662033 0.921183 O\n0.427382 0.111795 0.657003 O\n0.428045 0.393238 0.348807 O\n0.443724 0.142105 0.070194 O\n0.445526 0.358094 0.929068 O\n0.557345 0.642321 0.071036 O\n0.556739 0.856635 0.928975 O\n0.576674 0.592415 0.654106 O\n0.572070 0.895009 0.345324 O\n0.648029 0.338345 0.081061 O\n0.648885 0.163803 0.920887 O\n0.654911 0.070548 0.528086 O\n0.659647 0.429476 0.474761 O\n0.665760 0.234405 0.321630 O\n0.664756 0.274393 0.673706 O\n0.676211 0.517453 0.281141 O\n0.676686 0.993965 0.725045 O\n0.826267 0.013349 0.226712 O\n0.828096 0.486954 0.765803 O\n0.836942 0.732058 0.179765 O\n0.834136 0.766120 0.816897 O\n0.840558 0.559386 0.963794 O\n0.844777 0.932303 0.030782 O\n0.849808 0.653411 0.577622 O\n0.846903 0.833670 0.423969 O\n0.927344 0.104321 0.843531 O\n0.925927 0.396594 0.156530 O\n0.940154 0.141421 0.430615 O\n0.934586 0.357980 0.567589 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"W",
"O"
],
"chemical_system": "Fe-Li-O-P-W",
"density": 3.1541995185779754,
"density_atomic": 0.08156339087713654,
"volume": 931.7905886782345,
"volume_molar": 7.383386952452093,
"formula_full": "Li8 Fe7 P12 W1 O48",
"formula_reduced": "Li8Fe7P12WO48",
"formula_anonymous": "AB7C8D12E48",
"energy": -577.24964359,
"energy_per_atom": -7.595390047236842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.04364359,
"band_gap": 0.0343,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0022954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.757000Z",
"spacegroup": 1
},
{
"id": "mp-1101586",
"created_at": "2022-09-04T14:46:55.644831Z",
"structure_string": "Co4 P12 O36\n1.0\n9.460647 0.000000 0.000000\n-2.989908 8.979021 0.000000\n-2.529120 -4.177243 8.212451\nCo P O\n4 12 36\ndirect\n0.257898 0.776275 0.727681 Co\n0.892425 0.695927 0.793351 Co\n0.742102 0.223725 0.272319 Co\n0.107575 0.304073 0.206649 Co\n0.997794 0.394242 0.647928 P\n0.063478 0.796945 0.169344 P\n0.814135 0.906873 0.078024 P\n0.509626 0.157745 0.902357 P\n0.431338 0.665684 0.304446 P\n0.298077 0.436483 0.593179 P\n0.568662 0.334316 0.695554 P\n0.701923 0.563517 0.406821 P\n0.936522 0.203055 0.830656 P\n0.490374 0.842255 0.097643 P\n0.185865 0.093127 0.921976 P\n0.002206 0.605758 0.352072 P\n0.435298 0.983861 0.766978 O\n0.429861 0.404567 0.699527 O\n0.356570 0.804196 0.942345 O\n0.645919 0.378898 0.351557 O\n0.966661 0.276687 0.010305 O\n0.845357 0.633582 0.352263 O\n0.154643 0.366418 0.647737 O\n0.584347 0.301257 0.857307 O\n0.032546 0.574949 0.686638 O\n0.728155 0.486935 0.759480 O\n0.873747 0.092634 0.183933 O\n0.091814 0.164534 0.820872 O\n0.487108 0.815861 0.454007 O\n0.777700 0.066540 0.709069 O\n0.512892 0.184139 0.545993 O\n0.985293 0.368248 0.799363 O\n0.222300 0.933460 0.290931 O\n0.369387 0.196900 0.949942 O\n0.271845 0.513065 0.240520 O\n0.146577 0.737782 0.509424 O\n0.570139 0.595433 0.300473 O\n0.908186 0.835466 0.179128 O\n0.415653 0.698743 0.142693 O\n0.033339 0.723313 0.989695 O\n0.174416 0.139906 0.084047 O\n0.630613 0.803100 0.050058 O\n0.236245 0.326827 0.412337 O\n0.014707 0.631752 0.200637 O\n0.853423 0.262218 0.490576 O\n0.763755 0.673173 0.587663 O\n0.967454 0.425051 0.313362 O\n0.825584 0.860094 0.915953 O\n0.643430 0.195804 0.057655 O\n0.354081 0.621102 0.648443 O\n0.126253 0.907366 0.816067 O\n0.564702 0.016139 0.233022 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.816804439501058,
"density_atomic": 0.07453851338517259,
"volume": 697.6259337410395,
"volume_molar": 8.079233790028795,
"formula_full": "Co4 P12 O36",
"formula_reduced": "Co(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -389.64763347,
"energy_per_atom": -7.493223720576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.36363347,
"band_gap": 0.1442999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9989841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.704000Z",
"spacegroup": 2
},
{
"id": "mp-1210210",
"created_at": "2022-09-04T14:46:38.818304Z",
"structure_string": "Na8 P8 H8 O24\n1.0\n12.440268 0.000000 0.000000\n0.000000 6.177240 0.000000\n0.000000 0.300221 9.838066\nNa P H O\n8 8 8 24\ndirect\n0.075202 0.693873 0.524648 Na\n0.924798 0.306127 0.475352 Na\n0.575202 0.306127 0.975352 Na\n0.424798 0.693873 0.024648 Na\n0.127782 0.941241 0.950289 Na\n0.872218 0.058759 0.049711 Na\n0.627782 0.058759 0.549711 Na\n0.372218 0.941241 0.450289 Na\n0.318704 0.456692 0.506552 P\n0.681296 0.543308 0.493448 P\n0.818704 0.543308 0.993448 P\n0.181296 0.456692 0.006552 P\n0.496378 0.599168 0.685191 P\n0.503622 0.400832 0.314809 P\n0.996378 0.400832 0.814809 P\n0.003622 0.599168 0.185191 P\n0.187015 0.950650 0.694556 H\n0.812985 0.049350 0.305444 H\n0.687015 0.049350 0.805444 H\n0.312985 0.950650 0.194556 H\n0.909901 0.938776 0.628254 H\n0.090099 0.061224 0.371746 H\n0.409901 0.061224 0.871746 H\n0.590099 0.938776 0.128254 H\n0.729291 0.762064 0.509093 O\n0.270709 0.237936 0.490907 O\n0.229291 0.237936 0.990907 O\n0.770709 0.762064 0.009093 O\n0.250252 0.655870 0.516735 O\n0.749748 0.344130 0.483265 O\n0.750252 0.344130 0.983265 O\n0.249748 0.655870 0.016735 O\n0.486378 0.823536 0.624147 O\n0.513622 0.176464 0.375853 O\n0.986378 0.176464 0.875853 O\n0.013622 0.823536 0.124147 O\n0.099279 0.524595 0.880312 O\n0.900721 0.475405 0.119688 O\n0.599279 0.475405 0.619688 O\n0.400721 0.524595 0.380312 O\n0.399857 0.441331 0.637366 O\n0.600143 0.558669 0.362634 O\n0.899857 0.558669 0.862634 O\n0.100143 0.441331 0.137366 O\n0.005041 0.432815 0.663308 O\n0.994959 0.567185 0.336692 O\n0.505041 0.567185 0.836692 O\n0.494959 0.432815 0.163308 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.8093161826181838,
"density_atomic": 0.06349028757337202,
"volume": 756.0211464553408,
"volume_molar": 9.485137003105494,
"formula_full": "Na8 P8 H8 O24",
"formula_reduced": "NaPHO3",
"formula_anonymous": "ABCD3",
"energy": -284.61552193,
"energy_per_atom": -5.929490040208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.12752193,
"band_gap": 2.9429,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.284000Z",
"spacegroup": 14
},
{
"id": "mp-1221912",
"created_at": "2022-09-04T14:46:38.965362Z",
"structure_string": "Mn2 Cr1 Ga3 S8\n1.0\n1.846602 12.455486 0.000000\n-1.846602 12.455486 0.000000\n0.000000 0.554206 6.452840\nMn Cr Ga S\n2 1 3 8\ndirect\n0.352262 0.352262 0.881827 Mn\n0.851972 0.851972 0.382303 Mn\n0.648384 0.648384 0.112467 Cr\n0.000470 0.000470 0.002217 Ga\n0.500314 0.500314 0.497228 Ga\n0.149318 0.149318 0.618972 Ga\n0.684622 0.684622 0.442064 S\n0.184048 0.184048 0.936412 S\n0.816799 0.816799 0.062299 S\n0.316574 0.316574 0.561994 S\n0.554178 0.554178 0.149522 S\n0.054785 0.054785 0.648626 S\n0.948770 0.948770 0.351418 S\n0.449505 0.449505 0.848652 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Ga",
"S"
],
"chemical_system": "Cr-Ga-Mn-S",
"density": 3.5106723869754797,
"density_atomic": 0.04716427508444992,
"volume": 296.83483897361555,
"volume_molar": 12.768437019793192,
"formula_full": "Mn2 Cr1 Ga3 S8",
"formula_reduced": "Mn2CrGa3S8",
"formula_anonymous": "AB2C3D8",
"energy": -80.96091983,
"energy_per_atom": -5.782922845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.93691983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9534637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.920000Z",
"spacegroup": 8
},
{
"id": "mp-764519",
"created_at": "2022-09-04T14:46:38.720648Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.241920 0.000000 0.000000\n-0.016673 -9.058502 0.000000\n2.481011 4.460399 10.188066\nLi Fe B O\n4 8 8 24\ndirect\n0.272066 0.272133 0.882523 Li\n0.486966 0.509064 0.663098 Li\n0.254708 0.243113 0.154112 Li\n0.530451 0.536303 0.404541 Li\n0.023139 0.340874 0.383536 Fe\n0.260599 0.927330 0.876240 Fe\n0.490273 0.151839 0.631857 Fe\n0.251015 0.570855 0.130202 Fe\n0.768316 0.453481 0.890673 Fe\n0.520046 0.856199 0.373573 Fe\n0.971473 0.660731 0.630633 Fe\n0.733941 0.059074 0.130370 Fe\n0.014128 0.684091 0.375814 B\n0.267289 0.602642 0.873249 B\n0.466507 0.812119 0.622991 B\n0.229200 0.902879 0.130760 B\n0.527992 0.186490 0.376744 B\n0.766871 0.105247 0.881390 B\n0.994355 0.321929 0.636277 B\n0.738338 0.385482 0.125579 B\n0.030963 0.098985 0.886838 O\n0.113558 0.719164 0.847562 O\n0.167337 0.499564 0.919950 O\n0.151653 0.209359 0.658544 O\n0.089189 0.430685 0.593403 O\n0.260758 0.845433 0.685811 O\n0.266669 0.672793 0.347710 O\n0.510025 0.591697 0.849016 O\n0.620082 0.204809 0.829829 O\n0.444643 0.087275 0.432062 O\n0.393780 0.313258 0.367147 O\n0.635718 0.016214 0.930012 O\n0.349488 0.003445 0.085050 O\n0.583763 0.671112 0.602834 O\n0.549252 0.922469 0.577839 O\n0.383480 0.808291 0.181797 O\n0.471842 0.382043 0.119760 O\n0.740570 0.331764 0.658262 O\n0.747092 0.150029 0.325221 O\n0.922620 0.572055 0.416876 O\n0.864877 0.805137 0.369029 O\n0.862389 0.487105 0.088916 O\n0.887109 0.274204 0.164089 O\n0.971140 0.906904 0.126764 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2437044758540807,
"density_atomic": 0.09095239792610872,
"volume": 483.76954322574704,
"volume_molar": 6.621200647059894,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.13951316,
"energy_per_atom": -7.88953439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.60351316,
"band_gap": 1.5639,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9998347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.733000Z",
"spacegroup": 1
},
{
"id": "mp-1018953",
"created_at": "2022-09-04T14:46:55.728620Z",
"structure_string": "Pu2 Sb2 Te2\n1.0\n4.335393 0.000000 0.000000\n0.000000 4.335393 0.000000\n0.000000 0.000000 9.020272\nPu Sb Te\n2 2 2\ndirect\n0.000000 0.500000 0.720614 Pu\n0.500000 0.000000 0.279386 Pu\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.361781 Te\n0.500000 0.000000 0.638219 Te\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pu",
"Sb",
"Te"
],
"chemical_system": "Pu-Sb-Te",
"density": 9.664212056216197,
"density_atomic": 0.03538952004041798,
"volume": 169.54171724136032,
"volume_molar": 17.01673476532651,
"formula_full": "Pu2 Sb2 Te2",
"formula_reduced": "PuSbTe",
"formula_anonymous": "ABC",
"energy": -49.44695508,
"energy_per_atom": -8.24115918,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.21895508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0245232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.921000Z",
"spacegroup": 129
},
{
"id": "mp-1031065",
"created_at": "2022-09-04T14:46:55.736780Z",
"structure_string": "K1 Hf1 Mg6 O7\n1.0\n11.801796 0.000000 0.000000\n-0.000000 4.178423 0.000000\n0.000000 0.000000 4.178423\nK Hf Mg O\n1 1 6 7\ndirect\n0.072819 0.000000 -0.000000 K\n0.908667 0.500000 0.500000 Hf\n0.525070 -0.000000 -0.000000 Mg\n0.528252 0.500000 0.500000 Mg\n0.338855 0.000000 0.500000 Mg\n0.716050 -0.000000 0.500000 Mg\n0.338855 0.500000 0.000000 Mg\n0.716050 0.500000 -0.000000 Mg\n0.336423 0.000000 -0.000000 O\n0.697130 0.000000 -0.000000 O\n0.722894 0.500000 0.500000 O\n0.901383 -0.000000 0.500000 O\n0.523084 0.000000 0.500000 O\n0.901383 0.500000 0.000000 O\n0.523084 0.500000 -0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"K",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-K-Mg-O",
"density": 3.831318400139433,
"density_atomic": 0.0727978157673209,
"volume": 206.05013820666764,
"volume_molar": 8.272419572653378,
"formula_full": "K1 Hf1 Mg6 O7",
"formula_reduced": "KHfMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -94.4258375,
"energy_per_atom": -6.2950558333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.6168375,
"band_gap": 0.3878000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8889849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.095000Z",
"spacegroup": 99
}
]
}