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_stable&page=11527",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=11525",
"results": [
{
"id": "mp-1187432",
"created_at": "2022-09-04T14:41:58.179978Z",
"structure_string": "Ti2 Co1 Mo1\n1.0\n0.000000 3.060271 3.060271\n3.060271 0.000000 3.060271\n3.060271 3.060271 0.000000\nTi Co Mo\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Co",
"Mo"
],
"chemical_system": "Co-Mo-Ti",
"density": 7.25993908821067,
"density_atomic": 0.06978311235372078,
"volume": 57.32045856201658,
"volume_molar": 8.629796747205278,
"formula_full": "Ti2 Co1 Mo1",
"formula_reduced": "Ti2CoMo",
"formula_anonymous": "ABC2",
"energy": -34.78901511,
"energy_per_atom": -8.6972537775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.78901511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0797683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.244000Z",
"spacegroup": 225
},
{
"id": "mp-1190153",
"created_at": "2022-09-04T14:41:58.079271Z",
"structure_string": "Ba4 Ni8 B8\n1.0\n0.074046 -0.162325 -3.705215\n-1.312955 -7.955099 -0.333778\n-10.803690 -1.969619 0.159085\nBa Ni B\n4 8 8\ndirect\n0.492210 0.699595 0.369136 Ba\n0.504780 0.299414 0.631246 Ba\n0.033786 0.864977 0.854170 Ba\n0.976076 0.135093 0.146131 Ba\n0.524439 0.842476 0.085756 Ni\n0.482887 0.157863 0.914447 Ni\n0.968940 0.573242 0.713538 Ni\n0.028676 0.426863 0.286530 Ni\n0.502366 0.473253 0.854292 Ni\n0.495333 0.526681 0.145635 Ni\n0.096242 0.140846 0.430058 Ni\n0.901074 0.859338 0.570049 Ni\n0.612263 0.076715 0.444569 B\n0.385343 0.923178 0.554747 B\n0.007578 0.471046 0.935453 B\n0.989281 0.529754 0.064108 B\n0.555159 0.298412 0.340327 B\n0.442728 0.701702 0.659321 B\n0.015690 0.323425 0.858660 B\n0.985150 0.676130 0.141827 B\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"B"
],
"chemical_system": "B-Ba-Ni",
"density": 5.957385786943182,
"density_atomic": 0.06491416563288807,
"volume": 308.09916148513526,
"volume_molar": 9.277082592507277,
"formula_full": "Ba4 Ni8 B8",
"formula_reduced": "Ba(NiB)2",
"formula_anonymous": "AB2C2",
"energy": -108.382242,
"energy_per_atom": -5.4191121,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.382242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.054000Z",
"spacegroup": 2
},
{
"id": "mp-780876",
"created_at": "2022-09-04T14:41:58.083892Z",
"structure_string": "Li24 Fe4 O12 F12\n1.0\n4.138640 2.389180 2.504840\n-4.138475 -2.389211 5.009434\n8.275273 -14.331852 0.000241\nLi Fe O F\n24 4 12 12\ndirect\n0.995467 0.511323 0.424507 Li\n0.995573 0.011340 0.674495 Li\n0.995587 0.511177 0.924533 Li\n0.995572 0.011203 0.174488 Li\n0.995585 0.511337 0.575465 Li\n0.995522 0.011282 0.825537 Li\n0.995499 0.511177 0.075486 Li\n0.995643 0.011179 0.325495 Li\n0.360214 0.328811 0.333293 Li\n0.360374 0.828938 0.583315 Li\n0.360240 0.328831 0.833359 Li\n0.360293 0.828813 0.083332 Li\n0.662131 0.177807 0.408792 Li\n0.662257 0.678001 0.658846 Li\n0.662110 0.177774 0.908824 Li\n0.662181 0.677850 0.158836 Li\n0.360248 0.328862 0.666698 Li\n0.360308 0.828828 0.916698 Li\n0.360223 0.328778 0.166668 Li\n0.360361 0.828922 0.416642 Li\n0.662133 0.177887 0.591180 Li\n0.662234 0.677925 0.841155 Li\n0.662100 0.177814 0.091192 Li\n0.662181 0.677833 0.341151 Li\n0.937120 0.937239 0.500012 Fe\n0.937003 0.437051 0.749962 Fe\n0.936991 0.936834 0.999967 Fe\n0.936887 0.437098 0.250055 Fe\n0.103911 0.731160 0.500005 O\n0.103017 0.230887 0.750089 O\n0.103607 0.730677 0.999997 O\n0.103046 0.230925 0.250002 O\n0.730590 0.417180 0.343226 O\n0.730759 0.917113 0.593285 O\n0.730882 0.417222 0.843177 O\n0.731006 0.917091 0.093316 O\n0.730740 0.417322 0.656779 O\n0.730883 0.916896 0.906705 O\n0.730737 0.417261 0.156822 O\n0.731036 0.916799 0.406686 O\n0.283106 0.589216 0.347053 F\n0.283473 0.089102 0.596736 F\n0.283542 0.589004 0.847290 F\n0.283540 0.089024 0.096681 F\n0.283436 0.588967 0.652812 F\n0.283505 0.089096 0.903346 F\n0.283463 0.588970 0.152807 F\n0.283532 0.089116 0.403218 F\n0.893916 0.283243 0.499999 F\n0.896186 0.784945 0.749996 F\n0.894164 0.283081 0.999995 F\n0.895894 0.783789 0.249996 F\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.2631882851784817,
"density_atomic": 0.08750308227073081,
"volume": 594.2647807435425,
"volume_molar": 6.882204150669518,
"formula_full": "Li24 Fe4 O12 F12",
"formula_reduced": "Li6Fe(OF)3",
"formula_anonymous": "AB3C3D6",
"energy": -289.53185223,
"energy_per_atom": -5.567920235192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.71985223,
"band_gap": 2.7067,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.439000Z",
"spacegroup": 160
},
{
"id": "mp-1191795",
"created_at": "2022-09-04T14:41:58.086720Z",
"structure_string": "Ho2 Ni12 As7\n1.0\n4.686532 -8.117312 0.000000\n4.686532 8.117312 0.000000\n0.000000 0.000000 3.837965\nHo Ni As\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.500000 Ho\n0.053444 0.435431 0.000000 Ni\n0.564569 0.618012 0.000000 Ni\n0.381988 0.946556 0.000000 Ni\n0.276863 0.151660 0.000000 Ni\n0.848340 0.125204 0.000000 Ni\n0.874796 0.723137 0.000000 Ni\n0.426200 0.379786 0.500000 Ni\n0.620214 0.046414 0.500000 Ni\n0.953586 0.573800 0.500000 Ni\n0.096103 0.211141 0.500000 Ni\n0.788859 0.884963 0.500000 Ni\n0.115037 0.903897 0.500000 Ni\n0.288124 0.406356 0.000000 As\n0.593644 0.881768 0.000000 As\n0.118232 0.711876 0.000000 As\n0.406396 0.111856 0.500000 As\n0.888144 0.294541 0.500000 As\n0.705459 0.593604 0.500000 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"As"
],
"chemical_system": "As-Ho-Ni",
"density": 8.863352727036855,
"density_atomic": 0.07191582441581759,
"volume": 292.0080548416982,
"volume_molar": 8.373874330050029,
"formula_full": "Ho2 Ni12 As7",
"formula_reduced": "Ho2Ni12As7",
"formula_anonymous": "A2B7C12",
"energy": -122.3446052,
"energy_per_atom": -5.825933580952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.3446052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.089000Z",
"spacegroup": 174
},
{
"id": "mp-1078326",
"created_at": "2022-09-04T14:41:58.090990Z",
"structure_string": "Ca4 Ge2 Pd4\n1.0\n0.000000 5.058912 7.747820\n2.805906 0.000000 7.747820\n2.805906 5.058912 0.000000\nCa Ge Pd\n4 2 4\ndirect\n0.032510 0.061142 0.635993 Ca\n0.270354 0.635993 0.061142 Ca\n0.614007 0.979646 0.217490 Ca\n0.188858 0.217490 0.979646 Ca\n0.894742 0.605258 0.605258 Ge\n0.644742 0.355258 0.355258 Ge\n0.614415 0.633207 0.063539 Pd\n0.688838 0.063539 0.633207 Pd\n0.186461 0.561162 0.635585 Pd\n0.616793 0.635585 0.561162 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"Pd"
],
"chemical_system": "Ca-Ge-Pd",
"density": 5.520625428892481,
"density_atomic": 0.04546322493889414,
"volume": 219.95799931572657,
"volume_molar": 13.246180331672889,
"formula_full": "Ca4 Ge2 Pd4",
"formula_reduced": "Ca2GePd2",
"formula_anonymous": "AB2C2",
"energy": -45.90945435,
"energy_per_atom": -4.590945435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.90945435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.224000Z",
"spacegroup": 43
},
{
"id": "mp-9396",
"created_at": "2022-09-04T14:41:58.096468Z",
"structure_string": "Hf2 Tl2 Cu2 S6\n1.0\n1.855478 -7.203747 0.000000\n1.855478 7.203747 0.000000\n0.000000 0.000000 9.759997\nHf Tl Cu S\n2 2 2 6\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.744347 0.255653 0.250000 Tl\n0.255653 0.744347 0.750000 Tl\n0.538135 0.461865 0.750000 Cu\n0.461865 0.538135 0.250000 Cu\n0.619680 0.380320 0.548367 S\n0.380320 0.619680 0.451633 S\n0.380320 0.619680 0.048367 S\n0.939421 0.060579 0.750000 S\n0.060579 0.939421 0.250000 S\n0.619680 0.380320 0.951633 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Hf",
"Tl",
"Cu",
"S"
],
"chemical_system": "Cu-Hf-S-Tl",
"density": 6.906792155990901,
"density_atomic": 0.04599253050774552,
"volume": 260.9119321664439,
"volume_molar": 13.093736512249139,
"formula_full": "Hf2 Tl2 Cu2 S6",
"formula_reduced": "HfTlCuS3",
"formula_anonymous": "ABCD3",
"energy": -72.60107927,
"energy_per_atom": -6.050089939166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.58307927,
"band_gap": 0.5853000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.470000Z",
"spacegroup": 63
},
{
"id": "mp-540920",
"created_at": "2022-09-04T14:41:58.098483Z",
"structure_string": "Ca2 P4 H40 C8 N16 O24\n1.0\n21.952847 0.000000 0.000000\n0.000000 5.679117 0.000000\n0.000000 5.591771 7.448160\nCa P H C N O\n2 4 40 8 16 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.909577 0.607319 0.888403 P\n0.409577 0.392681 0.611597 P\n0.090423 0.392681 0.111597 P\n0.590423 0.607319 0.388403 P\n0.818979 0.640751 0.773636 H\n0.318979 0.359249 0.726364 H\n0.181021 0.359249 0.226364 H\n0.681021 0.640751 0.273636 H\n0.903535 0.515570 0.155546 H\n0.403535 0.484430 0.344454 H\n0.096465 0.484430 0.844454 H\n0.596465 0.515570 0.655546 H\n0.984333 0.920456 0.354091 H\n0.484333 0.079544 0.145909 H\n0.015667 0.079544 0.645909 H\n0.515667 0.920456 0.854091 H\n0.950420 0.691504 0.570391 H\n0.450420 0.308496 0.929609 H\n0.049580 0.308496 0.429609 H\n0.549580 0.691504 0.070391 H\n0.880227 0.350678 0.633591 H\n0.380227 0.649322 0.866409 H\n0.119773 0.649322 0.366409 H\n0.619773 0.350678 0.133591 H\n0.861582 0.286601 0.480447 H\n0.361582 0.713399 0.019553 H\n0.138418 0.713399 0.519553 H\n0.638418 0.286601 0.980447 H\n0.841886 0.092199 0.994666 H\n0.341886 0.907801 0.505334 H\n0.158114 0.907801 0.005334 H\n0.658114 0.092199 0.494666 H\n0.789071 0.800437 0.096770 H\n0.289071 0.199563 0.403230 H\n0.210929 0.199563 0.903230 H\n0.710929 0.800437 0.596770 H\n0.703209 0.842575 0.949818 H\n0.203209 0.157425 0.550182 H\n0.296791 0.157425 0.050182 H\n0.796791 0.842575 0.449818 H\n0.680154 0.182438 0.756042 H\n0.180154 0.817562 0.743958 H\n0.319846 0.817562 0.243958 H\n0.819846 0.182438 0.256042 H\n0.920173 0.631076 0.387313 C\n0.420173 0.368924 0.112687 C\n0.079827 0.368924 0.612687 C\n0.579827 0.631076 0.887313 C\n0.759714 0.192286 0.867330 C\n0.259714 0.807714 0.632670 C\n0.240286 0.807714 0.132670 C\n0.740286 0.192286 0.367330 C\n0.951751 0.771485 0.438823 N\n0.451751 0.228515 0.061177 N\n0.048249 0.228515 0.561177 N\n0.548249 0.771485 0.938823 N\n0.878554 0.428558 0.502706 N\n0.378554 0.571442 0.997294 N\n0.121446 0.571442 0.497294 N\n0.621446 0.428558 0.002706 N\n0.798643 0.019459 0.004935 N\n0.298643 0.980541 0.495065 N\n0.201357 0.980541 0.995065 N\n0.701357 0.019459 0.504935 N\n0.707358 0.065663 0.866964 N\n0.207358 0.934337 0.633036 N\n0.292642 0.934337 0.133036 N\n0.792642 0.065663 0.366964 N\n0.956269 0.838804 0.844581 O\n0.456269 0.161196 0.655419 O\n0.043731 0.161196 0.155419 O\n0.543731 0.838804 0.344581 O\n0.927516 0.386303 0.853352 O\n0.427516 0.613697 0.646648 O\n0.072484 0.613697 0.146648 O\n0.572484 0.386303 0.353352 O\n0.849374 0.772847 0.778002 O\n0.349374 0.227153 0.721998 O\n0.150626 0.227153 0.221998 O\n0.650626 0.772847 0.278002 O\n0.891302 0.418895 0.097448 O\n0.391302 0.581105 0.402552 O\n0.108698 0.581105 0.902552 O\n0.608698 0.418895 0.597448 O\n0.927513 0.695819 0.230724 O\n0.427513 0.304181 0.269276 O\n0.072487 0.304181 0.769276 O\n0.572487 0.695819 0.730724 O\n0.769907 0.464769 0.746379 O\n0.269907 0.535231 0.753621 O\n0.230093 0.535231 0.253621 O\n0.730093 0.464769 0.246379 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
"Ca",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ca-H-N-O-P",
"density": 1.6962400382420446,
"density_atomic": 0.1012295227761562,
"volume": 928.5828622136006,
"volume_molar": 5.948996493163817,
"formula_full": "Ca2 P4 H40 C8 N16 O24",
"formula_reduced": "CaP2H20C4(N2O3)4",
"formula_anonymous": "AB2C4D8E12F20",
"energy": -602.72853791,
"energy_per_atom": -6.412005722446809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.46453791,
"band_gap": 4.984500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1791205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.241000Z",
"spacegroup": 14
},
{
"id": "mp-1177222",
"created_at": "2022-09-04T14:41:58.101958Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.770161 0.000000 0.000000\n-4.884481 -8.467037 0.000000\n-0.103955 0.039276 -14.189041\nLi V P O\n8 6 16 58\ndirect\n0.233239 0.907539 0.440695 Li\n0.095232 0.332338 0.440000 Li\n0.232845 0.320271 0.941093 Li\n0.682316 0.906215 0.943607 Li\n0.664191 0.765713 0.439040 Li\n0.307946 0.080832 0.061917 Li\n0.905895 0.223524 0.062681 Li\n0.994723 0.997837 0.492114 Li\n0.438911 0.435071 0.745025 V\n0.568945 0.568482 0.249824 V\n0.430307 0.995319 0.254635 V\n0.565477 0.003039 0.746789 V\n0.999518 0.567509 0.752558 V\n0.001884 0.439166 0.250302 V\n0.082666 0.770942 0.155024 P\n0.221654 0.912319 0.660554 P\n0.085165 0.312107 0.658461 P\n0.336381 0.665549 0.868386 P\n0.336792 0.664939 0.372430 P\n0.231622 0.319177 0.157067 P\n0.307293 0.224894 0.340190 P\n0.677716 0.909978 0.158312 P\n0.319214 0.091585 0.842025 P\n0.688794 0.775518 0.655806 P\n0.776072 0.688378 0.837937 P\n0.668912 0.334343 0.632255 P\n0.660234 0.328379 0.132908 P\n0.917838 0.696687 0.340114 P\n0.778820 0.085835 0.338761 P\n0.912161 0.226977 0.840448 P\n0.004684 0.804573 0.421294 O\n0.083405 0.740915 0.670340 O\n0.248191 0.013090 0.931991 O\n0.253672 0.916108 0.165760 O\n0.094053 0.619209 0.179400 O\n0.184683 0.658699 0.822700 O\n0.082233 0.467109 0.672984 O\n0.001189 0.235786 0.929042 O\n0.082196 0.334840 0.159051 O\n0.320321 0.808577 0.335947 O\n0.380975 0.912199 0.674685 O\n0.191900 0.509559 0.334574 O\n0.335068 0.659478 0.972829 O\n0.353767 0.667727 0.477476 O\n0.338926 0.518175 0.825180 O\n0.517220 0.895805 0.177922 O\n0.482496 0.819308 0.828588 O\n0.257698 0.344663 0.670234 O\n0.213893 0.201621 0.240844 O\n0.200155 0.211055 0.419043 O\n0.246519 0.248541 0.066279 O\n0.380845 0.480571 0.178709 O\n0.491561 0.678047 0.326757 O\n0.342199 0.261013 0.836496 O\n0.530754 0.617404 0.670790 O\n0.655672 0.913707 0.671801 O\n0.207462 0.002941 0.751346 O\n0.213778 0.985620 0.570391 O\n0.796240 0.994764 0.418306 O\n0.340294 0.085348 0.342855 O\n0.462068 0.385217 0.330721 O\n0.661734 0.744030 0.167123 O\n0.517101 0.329344 0.676382 O\n0.621440 0.528070 0.820039 O\n0.769535 0.777269 0.919688 O\n0.765306 0.787538 0.563907 O\n0.802396 0.789205 0.741238 O\n0.742490 0.662311 0.338976 O\n0.510448 0.182461 0.174253 O\n0.478353 0.097969 0.820216 O\n0.659883 0.475609 0.183270 O\n0.652760 0.334794 0.028424 O\n0.664238 0.329816 0.528345 O\n0.813241 0.481768 0.677950 O\n0.619154 0.081342 0.331400 O\n0.670246 0.185261 0.677020 O\n0.916918 0.657244 0.835599 O\n0.991243 0.791384 0.243886 O\n0.004661 0.765328 0.065131 O\n0.919668 0.541279 0.333606 O\n0.812388 0.328517 0.169374 O\n0.904503 0.379132 0.823733 O\n0.743388 0.080975 0.840209 O\n0.750655 0.992492 0.067287 O\n0.799396 0.013495 0.240577 O\n0.917511 0.259240 0.337760 O\n0.014364 0.227601 0.568439 O\n0.995843 0.202881 0.749188 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.524838177161369,
"density_atomic": 0.07497154322598443,
"volume": 1173.7786927333789,
"volume_molar": 8.032568759919542,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.69619035,
"energy_per_atom": -7.6101839812500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.65019035,
"band_gap": 0.6329,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.589000Z",
"spacegroup": 1
},
{
"id": "mp-1226656",
"created_at": "2022-09-04T14:41:58.528516Z",
"structure_string": "Ce1 Cu2 Si1 Ge1\n1.0\n-2.064214 2.064214 4.992713\n2.064214 -2.064214 4.992713\n2.064214 2.064214 -4.992713\nCe Cu Si Ge\n1 2 1 1\ndirect\n0.001858 0.001858 0.000000 Ce\n0.745686 0.245686 0.500000 Cu\n0.245686 0.745686 0.500000 Cu\n0.624862 0.624862 0.000000 Si\n0.381908 0.381908 0.000000 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Ce",
"Cu",
"Si",
"Ge"
],
"chemical_system": "Ce-Cu-Ge-Si",
"density": 7.17980084019873,
"density_atomic": 0.05875758975927045,
"volume": 85.09538972726715,
"volume_molar": 10.249128299293215,
"formula_full": "Ce1 Cu2 Si1 Ge1",
"formula_reduced": "CeCu2SiGe",
"formula_anonymous": "ABCD2",
"energy": -26.85973212,
"energy_per_atom": -5.371946424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.85973212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2246532,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.406000Z",
"spacegroup": 107
},
{
"id": "mp-1226909",
"created_at": "2022-09-04T14:41:58.097233Z",
"structure_string": "Cd1 Bi8 Br10 O8\n1.0\n2.791881 -20.488030 0.000000\n2.791881 20.488030 0.000000\n0.000000 0.000000 5.583281\nCd Bi Br O\n1 8 10 8\ndirect\n0.000000 0.000000 0.500000 Cd\n0.676225 0.323775 0.000000 Bi\n0.176767 0.823233 0.500000 Bi\n0.823233 0.176767 0.500000 Bi\n0.323775 0.676225 0.000000 Bi\n0.885455 0.114545 0.000000 Bi\n0.385459 0.614541 0.500000 Bi\n0.614541 0.385459 0.500000 Bi\n0.114545 0.885455 0.000000 Bi\n0.784691 0.215309 0.000000 Br\n0.284703 0.715297 0.500000 Br\n0.715297 0.284703 0.500000 Br\n0.215309 0.784691 0.000000 Br\n0.576517 0.423483 0.000000 Br\n0.074598 0.925402 0.500000 Br\n0.925402 0.074598 0.500000 Br\n0.423483 0.576517 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.605614 0.896761 0.748799 O\n0.103239 0.394386 0.251201 O\n0.103239 0.394386 0.748799 O\n0.605614 0.896761 0.251201 O\n0.896761 0.605614 0.748799 O\n0.394386 0.103239 0.251201 O\n0.394386 0.103239 0.748799 O\n0.896761 0.605614 0.251201 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Cd",
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-Cd-O",
"density": 7.0486896216433195,
"density_atomic": 0.04227145318472542,
"volume": 638.728928527972,
"volume_molar": 14.246353759553434,
"formula_full": "Cd1 Bi8 Br10 O8",
"formula_reduced": "CdBi8(Br5O4)2",
"formula_anonymous": "AB8C8D10",
"energy": -127.84666698,
"energy_per_atom": -4.73506174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.01066698,
"band_gap": 0.7279999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0113475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.689000Z",
"spacegroup": 65
},
{
"id": "mp-727594",
"created_at": "2022-09-04T14:41:58.107920Z",
"structure_string": "Rb8 U4 C8 S4 O44\n1.0\n6.986851 0.000000 0.000000\n0.000000 10.062921 0.000000\n0.000000 0.000000 17.150211\nRb U C S O\n8 4 8 4 44\ndirect\n0.754010 0.628593 0.015828 Rb\n0.254010 0.371407 0.984172 Rb\n0.254010 0.871407 0.515828 Rb\n0.754010 0.128593 0.484172 Rb\n0.254857 0.697900 0.797581 Rb\n0.754857 0.302100 0.202419 Rb\n0.754857 0.802100 0.297581 Rb\n0.254857 0.197900 0.702419 Rb\n0.753483 0.959176 0.863574 U\n0.253483 0.040824 0.136426 U\n0.253483 0.540824 0.363574 U\n0.753483 0.459176 0.636426 U\n0.869243 0.972376 0.677785 C\n0.369243 0.027624 0.322215 C\n0.369243 0.527624 0.177785 C\n0.869243 0.472376 0.822215 C\n0.645086 0.970385 0.675599 C\n0.145086 0.029615 0.324401 C\n0.145086 0.529615 0.175599 C\n0.645086 0.470385 0.824401 C\n0.761989 0.968873 0.085280 S\n0.261989 0.031127 0.914720 S\n0.261989 0.531127 0.585280 S\n0.761989 0.468873 0.414720 S\n0.749905 0.138112 0.871237 O\n0.249905 0.861888 0.128763 O\n0.249905 0.361888 0.371237 O\n0.749905 0.638112 0.628763 O\n0.750562 0.778758 0.856585 O\n0.250562 0.221242 0.143415 O\n0.250562 0.721242 0.356585 O\n0.750562 0.278758 0.643415 O\n0.568924 0.973498 0.744120 O\n0.068924 0.026502 0.255880 O\n0.068924 0.526502 0.244120 O\n0.568924 0.473498 0.755880 O\n0.926910 0.061869 0.099852 O\n0.426910 0.938131 0.900148 O\n0.426910 0.438131 0.599852 O\n0.926910 0.561869 0.400148 O\n0.586377 0.048457 0.102262 O\n0.086377 0.951543 0.897738 O\n0.086377 0.451543 0.602262 O\n0.586377 0.548457 0.397738 O\n0.938788 0.960757 0.747095 O\n0.438788 0.039243 0.252905 O\n0.438788 0.539243 0.247095 O\n0.938788 0.460757 0.752905 O\n0.762934 0.930778 0.001078 O\n0.262934 0.069222 0.998922 O\n0.262934 0.569222 0.501078 O\n0.762934 0.430778 0.498922 O\n0.775311 0.849596 0.133322 O\n0.275311 0.150404 0.866678 O\n0.275311 0.650404 0.633322 O\n0.775311 0.349596 0.366678 O\n0.327243 0.681874 0.987085 O\n0.827243 0.318126 0.012915 O\n0.827243 0.818126 0.487085 O\n0.327243 0.181874 0.512915 O\n0.965136 0.990061 0.617582 O\n0.465136 0.009939 0.382418 O\n0.465136 0.509939 0.117582 O\n0.965136 0.490061 0.882418 O\n0.558242 0.971006 0.612339 O\n0.058242 0.028994 0.387661 O\n0.058242 0.528994 0.112339 O\n0.558242 0.471006 0.887661 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Rb",
"U",
"C",
"S",
"O"
],
"chemical_system": "C-O-Rb-S-U",
"density": 3.5311984565745305,
"density_atomic": 0.056394129883736474,
"volume": 1205.7992585432291,
"volume_molar": 10.678665975369057,
"formula_full": "Rb8 U4 C8 S4 O44",
"formula_reduced": "Rb2UC2SO11",
"formula_anonymous": "ABC2D2E11",
"energy": -504.93362982,
"energy_per_atom": -7.425494556176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.70562982,
"band_gap": 1.9619,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0071339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.662000Z",
"spacegroup": 33
},
{
"id": "mp-1029074",
"created_at": "2022-09-04T14:41:58.143265Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.699233 -2.943157 0.000000\n1.699233 2.943157 0.000000\n0.000000 0.000000 38.662806\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.330479 Te\n0.000000 0.000000 0.706202 Te\n0.000000 0.000000 0.233136 Te\n0.000000 0.000000 0.608842 Te\n0.000000 0.000000 0.093916 Mo\n0.000000 0.000000 0.469658 W\n0.333333 0.666667 0.281815 W\n0.333333 0.666667 0.657539 W\n0.333333 0.666667 0.051311 Se\n0.333333 0.666667 0.136535 Se\n0.333333 0.666667 0.430673 S\n0.333333 0.666667 0.508641 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.92529708374743,
"density_atomic": 0.031030695997978835,
"volume": 386.713852656789,
"volume_molar": 19.407043787842362,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.44598405,
"energy_per_atom": -7.120498670833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.80798405,
"band_gap": 0.0282999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.317000Z",
"spacegroup": 156
}
]
}