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_gap_direct&page=42",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=40",
"results": [
{
"id": "mp-676456",
"created_at": "2022-09-04T14:42:11.142152Z",
"structure_string": "Sr6 La2 Ta3 Al5 O24\n1.0\n18.125320 -2.757942 0.000000\n18.125320 2.757942 0.000000\n17.705673 0.000000 4.758428\nSr La Ta Al O\n6 2 3 5 24\ndirect\n0.562725 0.562725 0.562725 Sr\n0.939821 0.939821 0.939821 Sr\n0.812513 0.812513 0.812513 Sr\n0.187487 0.187487 0.187487 Sr\n0.060179 0.060179 0.060179 Sr\n0.437275 0.437275 0.437275 Sr\n0.314732 0.314732 0.314732 La\n0.685268 0.685268 0.685268 La\n0.250270 0.250270 0.250270 Ta\n0.500000 0.500000 0.500000 Ta\n0.749730 0.749730 0.749730 Ta\n0.000000 0.000000 0.000000 Al\n0.626105 0.626105 0.626105 Al\n0.875216 0.875216 0.875216 Al\n0.124784 0.124784 0.124784 Al\n0.373895 0.373895 0.373895 Al\n0.189110 0.681180 0.189110 O\n0.318820 0.810890 0.810890 O\n0.440742 0.934771 0.440742 O\n0.810890 0.318820 0.810890 O\n0.189110 0.189110 0.681180 O\n0.567799 0.059534 0.059534 O\n0.691037 0.181706 0.691037 O\n0.810890 0.810890 0.318820 O\n0.059534 0.567799 0.059534 O\n0.440742 0.440742 0.934771 O\n0.818294 0.308963 0.308963 O\n0.681180 0.189110 0.189110 O\n0.940466 0.432201 0.940466 O\n0.059534 0.059534 0.567799 O\n0.308963 0.818294 0.308963 O\n0.691037 0.691037 0.181706 O\n0.065229 0.559258 0.559258 O\n0.934771 0.440742 0.440742 O\n0.308963 0.308963 0.818294 O\n0.940466 0.940466 0.432201 O\n0.181706 0.691037 0.691037 O\n0.559258 0.559258 0.065229 O\n0.432201 0.940466 0.940466 O\n0.559258 0.065229 0.559258 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ta",
"Al",
"O"
],
"chemical_system": "Al-La-O-Sr-Ta",
"density": 6.510674721037025,
"density_atomic": 0.08408057672305859,
"volume": 475.7341297949285,
"volume_molar": 7.162344734902924,
"formula_full": "Sr6 La2 Ta3 Al5 O24",
"formula_reduced": "Sr6La2Ta3Al5O24",
"formula_anonymous": "A2B3C5D6E24",
"energy": -334.44744828,
"energy_per_atom": -8.361186207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.95944828,
"band_gap": 3.5058000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.932000Z",
"spacegroup": 166
},
{
"id": "mp-755639",
"created_at": "2022-09-04T14:42:11.154176Z",
"structure_string": "Li4 Mn1 Fe3 B4 O12\n1.0\n5.227796 0.000000 0.000000\n-2.607023 4.534019 0.000000\n-0.223456 -0.289831 10.399932\nLi Mn Fe B O\n4 1 3 4 12\ndirect\n0.351714 0.333078 0.331424 Li\n0.319996 0.340727 0.834343 Li\n0.672038 0.654639 0.581589 Li\n0.639254 0.656652 0.083701 Li\n0.998571 0.671654 0.865928 Mn\n0.985388 0.318140 0.119514 Fe\n0.681626 0.017694 0.369362 Fe\n0.332485 0.000154 0.616991 Fe\n0.660453 0.998076 0.873810 B\n0.001553 0.331444 0.622044 B\n0.007151 0.669653 0.373493 B\n0.319878 0.988398 0.125560 B\n0.753446 0.066985 0.583785 O\n0.933104 0.249438 0.905720 O\n0.423051 0.030428 0.831774 O\n0.979959 0.582669 0.650332 O\n0.335712 0.261941 0.139396 O\n0.276763 0.351803 0.635546 O\n0.734478 0.646600 0.385569 O\n0.629465 0.721389 0.887216 O\n0.029657 0.422619 0.334898 O\n0.570944 0.968101 0.155837 O\n0.058712 0.739386 0.084102 O\n0.264002 0.937731 0.404264 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.270261391351727,
"density_atomic": 0.09735959848886702,
"volume": 246.50882267909492,
"volume_molar": 6.185461786480792,
"formula_full": "Li4 Mn1 Fe3 B4 O12",
"formula_reduced": "Li4MnFe3(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -185.28777955,
"energy_per_atom": -7.720324147916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.60777955,
"band_gap": 3.2715,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.9998892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.033000Z",
"spacegroup": 1
},
{
"id": "mp-1639944",
"created_at": "2022-09-04T14:41:53.497086Z",
"structure_string": "Mn6 Sb2 P8 O32\n1.0\n5.042287 0.085711 6.155777\n-4.867962 9.969746 0.001298\n-5.042140 -0.084066 6.155609\nMn Sb P O\n6 2 8 32\ndirect\n0.326175 0.789602 0.923861 Mn\n0.773984 0.709385 0.980218 Mn\n0.270078 0.709306 0.476070 Mn\n0.706960 0.218927 0.045168 Mn\n0.204564 0.218702 0.543224 Mn\n0.807021 0.783715 0.443061 Mn\n0.747568 0.284169 0.502435 Sb\n0.239947 0.287418 0.010235 Sb\n0.484750 0.605961 0.765211 P\n0.979597 0.602817 0.270251 P\n0.380831 0.100610 0.869170 P\n0.855512 0.085896 0.394485 P\n0.113697 0.890669 0.636415 P\n0.613670 0.890792 0.136187 P\n0.024638 0.412950 0.706446 P\n0.543508 0.412992 0.225475 P\n0.446170 0.455937 0.803750 O\n0.938102 0.446904 0.311953 O\n0.674855 0.384435 0.090055 O\n0.159972 0.384289 0.575155 O\n0.953307 0.866928 0.802193 O\n0.447667 0.866892 0.296463 O\n0.753740 0.937682 0.496240 O\n0.295451 0.949525 0.954560 O\n0.710480 0.039118 0.039513 O\n0.210636 0.039018 0.539541 O\n0.547936 0.132063 0.702142 O\n0.014346 0.110598 0.235859 O\n0.836769 0.621172 0.413289 O\n0.339948 0.623790 0.910113 O\n0.073522 0.563561 0.666850 O\n0.582809 0.563589 0.176620 O\n0.481838 0.674664 0.567907 O\n0.978334 0.665703 0.071784 O\n0.682053 0.674670 0.767822 O\n0.178166 0.665768 0.270938 O\n0.241954 0.168177 0.812988 O\n0.721214 0.166353 0.337551 O\n0.436998 0.168150 0.008100 O\n0.912392 0.166198 0.528959 O\n0.048703 0.822475 0.500334 O\n0.553055 0.820021 0.999762 O\n0.250113 0.819910 0.697225 O\n0.749668 0.822572 0.201325 O\n0.817212 0.350508 0.696972 O\n0.339582 0.337355 0.252830 O\n0.997307 0.337426 0.910424 O\n0.553194 0.350635 0.432873 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"P",
"O"
],
"chemical_system": "Mn-O-P-Sb",
"density": 3.547195976304837,
"density_atomic": 0.07692606372499142,
"volume": 623.9757720036046,
"volume_molar": 7.828479020490362,
"formula_full": "Mn6 Sb2 P8 O32",
"formula_reduced": "Mn3Sb(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -380.0663241900001,
"energy_per_atom": -7.918048420625002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.07432419,
"band_gap": 0.2358000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 26.0039471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.957000Z",
"spacegroup": 8
},
{
"id": "mp-1519055",
"created_at": "2022-09-04T14:42:11.235769Z",
"structure_string": "K4 Nd4 Eu4 W4 O24\n1.0\n8.489941 0.000000 0.000000\n0.000000 8.483808 0.000000\n0.000000 0.000000 8.513525\nK Nd Eu W O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.000000 0.000000 K\n-0.000000 -0.000000 0.500000 K\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.750000 0.250000 Nd\n0.750000 0.250000 0.250000 Nd\n0.500000 0.000000 0.500000 Eu\n-0.000000 0.500000 -0.000000 Eu\n-0.000000 -0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.022897 0.220740 0.267826 O\n0.977103 0.779260 0.267826 O\n0.977103 0.220740 0.732174 O\n0.022897 0.779260 0.732174 O\n0.273420 0.022722 0.222402 O\n0.273420 0.977278 0.777598 O\n0.726580 0.977278 0.222402 O\n0.726580 0.022722 0.777598 O\n0.211089 0.276187 0.021934 O\n0.788911 0.276187 0.978066 O\n0.211089 0.723813 0.978066 O\n0.788911 0.723813 0.021934 O\n0.477103 0.279260 0.232174 O\n0.522897 0.720740 0.232174 O\n0.522897 0.279260 0.767826 O\n0.477103 0.720740 0.767826 O\n0.226580 0.477278 0.277598 O\n0.226580 0.522722 0.722402 O\n0.773420 0.522722 0.277598 O\n0.773420 0.477278 0.722402 O\n0.288911 0.223813 0.478066 O\n0.711089 0.223813 0.521934 O\n0.288911 0.776187 0.521934 O\n0.711089 0.776187 0.478066 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Nd",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-K-Nd-O-W",
"density": 6.663135302182496,
"density_atomic": 0.06523115558202364,
"volume": 613.2039152625892,
"volume_molar": 9.232000730736063,
"formula_full": "K4 Nd4 Eu4 W4 O24",
"formula_reduced": "KNdEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -349.0847691,
"energy_per_atom": -8.727119227500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.8447691,
"band_gap": 0.173,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9999977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.344000Z",
"spacegroup": 48
},
{
"id": "mp-1210845",
"created_at": "2022-09-04T14:41:53.336888Z",
"structure_string": "Na12 Ga12 Ge12 O48\n1.0\n8.436831 0.000000 0.000000\n0.000000 9.018127 0.000000\n0.000000 8.942536 15.762925\nNa Ga Ge O\n12 12 12 48\ndirect\n0.469835 0.851922 0.913674 Na\n0.530165 0.148078 0.086326 Na\n0.969835 0.148078 0.586326 Na\n0.030165 0.851922 0.413674 Na\n0.974506 0.501378 0.752432 Na\n0.025494 0.498622 0.247568 Na\n0.474506 0.498622 0.747568 Na\n0.525494 0.501378 0.252432 Na\n0.032012 0.800499 0.930392 Na\n0.967988 0.199501 0.069608 Na\n0.532012 0.199501 0.569608 Na\n0.467988 0.800499 0.430392 Na\n0.671094 0.844792 0.590729 Ga\n0.328906 0.155208 0.409271 Ga\n0.171094 0.155208 0.909271 Ga\n0.828906 0.844792 0.090729 Ga\n0.172076 0.519725 0.579432 Ga\n0.827924 0.480275 0.420568 Ga\n0.672076 0.480275 0.920568 Ga\n0.327924 0.519725 0.079432 Ga\n0.172249 0.819954 0.761452 Ga\n0.827751 0.180046 0.238548 Ga\n0.672249 0.180046 0.738548 Ga\n0.327751 0.819954 0.261452 Ga\n0.283688 0.473243 0.919503 Ge\n0.716312 0.526757 0.080497 Ge\n0.783688 0.526757 0.580497 Ge\n0.216312 0.473243 0.419503 Ge\n0.281983 0.844078 0.591790 Ge\n0.718017 0.155922 0.408210 Ge\n0.781983 0.155922 0.908210 Ge\n0.218017 0.844078 0.091790 Ge\n0.784860 0.814895 0.764594 Ge\n0.215140 0.185105 0.235406 Ge\n0.284860 0.185105 0.735406 Ge\n0.715140 0.814895 0.264594 Ge\n0.276434 0.611520 0.808239 O\n0.723566 0.388480 0.191761 O\n0.776434 0.388480 0.691761 O\n0.223566 0.611520 0.308239 O\n0.240150 0.589533 0.972500 O\n0.759850 0.410467 0.027500 O\n0.740150 0.410467 0.527500 O\n0.259850 0.589533 0.472500 O\n0.146569 0.907990 0.645748 O\n0.853431 0.092010 0.354252 O\n0.646569 0.092010 0.854252 O\n0.353431 0.907990 0.145748 O\n0.264131 0.944728 0.981926 O\n0.735869 0.055272 0.018074 O\n0.764131 0.055272 0.518074 O\n0.235869 0.944728 0.481926 O\n0.149042 0.300588 0.953681 O\n0.850958 0.699412 0.046319 O\n0.649042 0.699412 0.546319 O\n0.350958 0.300588 0.453681 O\n0.258971 0.961958 0.798044 O\n0.741029 0.038042 0.201956 O\n0.758971 0.038042 0.701956 O\n0.241029 0.961958 0.298044 O\n0.772233 0.728928 0.695096 O\n0.227767 0.271072 0.304904 O\n0.272233 0.271072 0.804904 O\n0.727767 0.728928 0.195096 O\n0.149008 0.285583 0.649645 O\n0.850992 0.714417 0.350355 O\n0.649008 0.714417 0.850355 O\n0.350992 0.285583 0.149645 O\n0.470382 0.905108 0.610508 O\n0.529618 0.094892 0.389492 O\n0.970382 0.094892 0.889492 O\n0.029618 0.905108 0.110508 O\n0.973585 0.763228 0.813188 O\n0.026415 0.236772 0.186812 O\n0.473585 0.236772 0.686812 O\n0.526415 0.763228 0.313188 O\n0.281151 0.619699 0.632970 O\n0.718849 0.380301 0.367030 O\n0.781151 0.380301 0.867030 O\n0.218849 0.619699 0.132970 O\n0.973034 0.622964 0.553834 O\n0.026966 0.377036 0.446166 O\n0.473034 0.377036 0.946166 O\n0.526966 0.622964 0.053834 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-Na-O",
"density": 3.810634378594548,
"density_atomic": 0.07004010364114173,
"volume": 1199.312902653362,
"volume_molar": 8.598132279836577,
"formula_full": "Na12 Ga12 Ge12 O48",
"formula_reduced": "NaGaGeO4",
"formula_anonymous": "ABCD4",
"energy": -532.17528677,
"energy_per_atom": -6.335420080595237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.19928677,
"band_gap": 3.1217,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.793000Z",
"spacegroup": 14
},
{
"id": "mp-1217522",
"created_at": "2022-09-04T14:42:11.259525Z",
"structure_string": "Tb4 Ta4 Ti4 O24\n1.0\n5.250565 0.000000 0.000000\n0.000000 7.453330 0.000000\n0.000000 0.000000 11.090216\nTb Ta Ti O\n4 4 4 24\ndirect\n0.454924 0.748495 0.955523 Tb\n0.045076 0.748495 0.455523 Tb\n0.545076 0.248495 0.044477 Tb\n0.954924 0.248495 0.544477 Tb\n0.460488 0.507097 0.643644 Ta\n0.539512 0.007097 0.356356 Ta\n0.960488 0.007097 0.856356 Ta\n0.039512 0.507097 0.143644 Ta\n0.037086 0.991923 0.142287 Ti\n0.962914 0.491923 0.857713 Ti\n0.537086 0.491923 0.357713 Ti\n0.462914 0.991923 0.642287 Ti\n0.240554 0.042247 0.972524 O\n0.263424 0.458296 0.474435 O\n0.759446 0.542247 0.027476 O\n0.736576 0.958296 0.525565 O\n0.763424 0.958296 0.025565 O\n0.740554 0.542247 0.527476 O\n0.236576 0.458296 0.974435 O\n0.259446 0.042247 0.472524 O\n0.174916 0.752346 0.117768 O\n0.325084 0.752346 0.617768 O\n0.825084 0.252346 0.882232 O\n0.674916 0.252346 0.382232 O\n0.620961 0.566518 0.792334 O\n0.883737 0.934457 0.289609 O\n0.379039 0.066518 0.207666 O\n0.116263 0.434457 0.710391 O\n0.383737 0.434457 0.210391 O\n0.120961 0.066518 0.707666 O\n0.616263 0.934457 0.789609 O\n0.879039 0.566518 0.292334 O\n0.060596 0.748622 0.855972 O\n0.439404 0.748622 0.355972 O\n0.939404 0.248622 0.144028 O\n0.560596 0.248622 0.644028 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Tb",
"Ta",
"Ti",
"O"
],
"chemical_system": "O-Ta-Tb-Ti",
"density": 7.403237281167255,
"density_atomic": 0.08294803579800925,
"volume": 434.0066603586049,
"volume_molar": 7.260136665158419,
"formula_full": "Tb4 Ta4 Ti4 O24",
"formula_reduced": "TbTaTiO6",
"formula_anonymous": "ABCD6",
"energy": -348.01914787,
"energy_per_atom": -9.667198551944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.53114787,
"band_gap": 3.1535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.437000Z",
"spacegroup": 33
},
{
"id": "mp-1030721",
"created_at": "2022-09-04T14:42:11.707987Z",
"structure_string": "Te6 Mo4 Se2\n1.0\n1.750040 -3.031158 0.000000\n1.750040 3.031158 0.000000\n0.000000 0.000000 39.625013\nTe Mo Se\n6 4 2\ndirect\n0.000000 0.000000 0.328058 Te\n0.000000 0.000000 0.703795 Te\n0.333333 0.666667 0.423396 Te\n0.333333 0.666667 0.515924 Te\n0.000000 0.000000 0.235514 Te\n0.000000 0.000000 0.611260 Te\n0.000000 0.000000 0.093925 Mo\n0.000000 0.000000 0.469656 Mo\n0.333333 0.666667 0.281770 Mo\n0.333333 0.666667 0.657547 Mo\n0.333333 0.666667 0.053072 Se\n0.333333 0.666667 0.134831 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Te",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Te",
"density": 5.163708897771247,
"density_atomic": 0.0285446868338436,
"volume": 420.3934718167015,
"volume_molar": 21.097238848877243,
"formula_full": "Te6 Mo4 Se2",
"formula_reduced": "Te3Mo2Se",
"formula_anonymous": "AB2C3",
"energy": -76.95435722,
"energy_per_atom": -6.412863101666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.47835722,
"band_gap": 1.1737000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0104159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.804000Z",
"spacegroup": 156
},
{
"id": "mp-752434",
"created_at": "2022-09-04T14:42:11.666618Z",
"structure_string": "Gd6 Y2 O12\n1.0\n4.752153 -4.896123 0.000000\n4.752153 4.896123 0.000000\n-0.292301 0.000000 6.816857\nGd Y O\n6 2 12\ndirect\n0.748144 0.937175 0.443499 Gd\n0.443499 0.748144 0.937175 Gd\n0.062825 0.556501 0.251856 Gd\n0.937175 0.443499 0.748144 Gd\n0.556501 0.251856 0.062825 Gd\n0.251856 0.062825 0.556501 Gd\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.068843 0.907305 0.313986 O\n0.686014 0.931157 0.092695 O\n0.468544 0.815598 0.600046 O\n0.092695 0.686014 0.931157 O\n0.815598 0.600046 0.468544 O\n0.399954 0.531456 0.184402 O\n0.600046 0.468544 0.815598 O\n0.184402 0.399954 0.531456 O\n0.907305 0.313986 0.068843 O\n0.531456 0.184402 0.399954 O\n0.313986 0.068843 0.907305 O\n0.931157 0.092695 0.686014 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Gd",
"Y",
"O"
],
"chemical_system": "Gd-O-Y",
"density": 6.874761182989311,
"density_atomic": 0.06304825659190687,
"volume": 317.2173360709118,
"volume_molar": 9.551637246656282,
"formula_full": "Gd6 Y2 O12",
"formula_reduced": "Gd3YO6",
"formula_anonymous": "AB3C6",
"energy": -234.71833471,
"energy_per_atom": -11.7359167355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.47433471,
"band_gap": 2.9007999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 42.0006692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.020000Z",
"spacegroup": 148
},
{
"id": "mp-1001016",
"created_at": "2022-09-04T14:42:11.703774Z",
"structure_string": "Sc4 Zn2 Se8\n1.0\n0.000000 5.534947 5.534947\n5.534947 0.000000 5.534947\n5.534947 5.534947 0.000000\nSc Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.860848 0.379717 0.379717 Se\n0.379717 0.860848 0.379717 Se\n0.379717 0.379717 0.860848 Se\n0.379717 0.379717 0.379717 Se\n0.389152 0.870283 0.870283 Se\n0.870283 0.389152 0.870283 Se\n0.870283 0.870283 0.389152 Se\n0.870283 0.870283 0.870283 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"Se"
],
"chemical_system": "Sc-Se-Zn",
"density": 4.614002974754961,
"density_atomic": 0.041281706336104014,
"volume": 339.13326852373655,
"volume_molar": 14.587916281777279,
"formula_full": "Sc4 Zn2 Se8",
"formula_reduced": "Sc2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -79.25143478999999,
"energy_per_atom": -5.660816770714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.47543479,
"band_gap": 0.1396000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.621000Z",
"spacegroup": 227
},
{
"id": "mp-1211516",
"created_at": "2022-09-04T14:42:11.754648Z",
"structure_string": "K4 Sm8 Cl28\n1.0\n12.943431 0.000000 0.000000\n0.000000 7.101056 0.000000\n0.000000 0.125843 13.589483\nK Sm Cl\n4 8 28\ndirect\n0.201567 0.739363 0.036607 K\n0.798433 0.260637 0.963393 K\n0.701567 0.260637 0.463393 K\n0.298433 0.739363 0.536607 K\n0.537397 0.778500 0.236689 Sm\n0.462603 0.221500 0.763311 Sm\n0.037397 0.221500 0.263311 Sm\n0.962603 0.778500 0.736689 Sm\n0.840844 0.726777 0.247454 Sm\n0.159156 0.273223 0.752546 Sm\n0.340844 0.273223 0.252546 Sm\n0.659156 0.726777 0.747454 Sm\n0.975229 0.943741 0.133689 Cl\n0.024771 0.056259 0.866311 Cl\n0.475229 0.056259 0.366311 Cl\n0.524771 0.943741 0.633689 Cl\n0.685138 0.743426 0.389422 Cl\n0.314862 0.256574 0.610578 Cl\n0.185138 0.256574 0.110578 Cl\n0.814862 0.743426 0.889422 Cl\n0.678291 0.516221 0.172370 Cl\n0.321709 0.483779 0.827630 Cl\n0.178291 0.483779 0.327630 Cl\n0.821709 0.516221 0.672370 Cl\n0.924193 0.975877 0.379768 Cl\n0.075807 0.024123 0.620232 Cl\n0.424193 0.024123 0.120232 Cl\n0.575807 0.975877 0.879768 Cl\n0.942050 0.462484 0.129682 Cl\n0.057950 0.537516 0.870318 Cl\n0.442050 0.537516 0.370318 Cl\n0.557950 0.462484 0.629682 Cl\n0.703784 0.999165 0.174758 Cl\n0.296216 0.000835 0.825242 Cl\n0.203784 0.000835 0.325242 Cl\n0.796216 0.999165 0.674758 Cl\n0.911835 0.453937 0.377221 Cl\n0.088165 0.546063 0.622779 Cl\n0.411835 0.546063 0.122779 Cl\n0.588165 0.453937 0.877221 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Sm",
"Cl"
],
"chemical_system": "Cl-K-Sm",
"density": 3.126822487637876,
"density_atomic": 0.032024673167685105,
"volume": 1249.0369469363545,
"volume_molar": 18.804690772228447,
"formula_full": "K4 Sm8 Cl28",
"formula_reduced": "KSm2Cl7",
"formula_anonymous": "AB2C7",
"energy": -200.9108247,
"energy_per_atom": -5.0227706175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.7188247,
"band_gap": 4.5743,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.373000Z",
"spacegroup": 14
},
{
"id": "mp-1096790",
"created_at": "2022-09-04T14:42:11.838004Z",
"structure_string": "Cu2 Pb2 Br6\n1.0\n-4.035290 4.035290 5.603684\n4.035290 -4.035290 5.603684\n4.035290 4.035290 -5.603684\nCu Pb Br\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.750000 0.750000 0.000000 Br\n0.250000 0.250000 0.000000 Br\n0.149542 0.649542 0.799083 Br\n0.850458 0.350458 0.200917 Br\n0.649542 0.850458 0.500000 Br\n0.350458 0.149542 0.500000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cu",
"Pb",
"Br"
],
"chemical_system": "Br-Cu-Pb",
"density": 4.644681914581931,
"density_atomic": 0.027397874344906772,
"volume": 364.9918192233401,
"volume_molar": 21.980321116114283,
"formula_full": "Cu2 Pb2 Br6",
"formula_reduced": "CuPbBr3",
"formula_anonymous": "ABC3",
"energy": -30.61815378,
"energy_per_atom": -3.061815378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.41415378,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.188000Z",
"spacegroup": 140
},
{
"id": "mp-1227712",
"created_at": "2022-09-04T14:42:12.928708Z",
"structure_string": "Ba1 Sr3 Mn4 O12\n1.0\n2.795860 -4.842571 0.000000\n2.795860 4.842571 0.000000\n0.000000 0.000000 9.335986\nBa Sr Mn O\n1 3 4 12\ndirect\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Sr\n0.000000 0.000000 0.752308 Sr\n0.000000 0.000000 0.247692 Sr\n0.666667 0.333333 0.136754 Mn\n0.333333 0.666667 0.361791 Mn\n0.333333 0.666667 0.638209 Mn\n0.666667 0.333333 0.863246 Mn\n0.634101 0.817050 0.500000 O\n0.182950 0.817050 0.500000 O\n0.182950 0.365899 0.500000 O\n0.364340 0.182170 0.000000 O\n0.817830 0.182170 0.000000 O\n0.817830 0.635660 0.000000 O\n0.003901 0.501950 0.753891 O\n0.498050 0.501950 0.753891 O\n0.498050 0.996099 0.753891 O\n0.003901 0.501950 0.246109 O\n0.498050 0.501950 0.246109 O\n0.498050 0.996099 0.246109 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr",
"density": 5.333191028979653,
"density_atomic": 0.0791130978424664,
"volume": 252.80264008653677,
"volume_molar": 7.612065415503715,
"formula_full": "Ba1 Sr3 Mn4 O12",
"formula_reduced": "BaSr3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -152.38139452,
"energy_per_atom": -7.619069725999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.46539452,
"band_gap": 0.8782000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0041218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.593000Z",
"spacegroup": 187
}
]
}