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_theoretical&page=58",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=56",
"results": [
{
"id": "mp-714932",
"created_at": "2022-09-04T14:43:57.245880Z",
"structure_string": "V10 O18\n1.0\n5.629306 0.000000 0.000000\n2.319504 6.720628 0.000000\n2.298426 2.341695 7.929195\nV O\n10 18\ndirect\n0.719692 0.824774 0.417652 V\n0.282416 0.175662 0.574890 V\n0.724987 0.316543 0.428046 V\n0.273745 0.679938 0.577094 V\n0.360183 0.652193 0.214372 V\n0.653465 0.351014 0.791000 V\n0.340771 0.171479 0.198779 V\n0.638073 0.840759 0.802287 V\n0.002761 0.496020 0.003881 V\n0.992317 0.002098 0.995594 V\n0.054807 0.203846 0.415669 O\n0.940918 0.792604 0.578618 O\n0.720511 0.507298 0.204725 O\n0.297846 0.483799 0.797763 O\n0.617562 0.159785 0.015708 O\n0.373810 0.850073 0.971217 O\n0.907329 0.805240 0.915729 O\n0.094278 0.182549 0.083398 O\n0.264156 0.458936 0.143863 O\n0.745645 0.538899 0.861643 O\n0.320938 0.466600 0.463396 O\n0.684665 0.535085 0.540156 O\n0.003890 0.198804 0.758890 O\n0.971259 0.809522 0.245825 O\n0.580634 0.132802 0.365290 O\n0.425420 0.862220 0.631405 O\n0.408761 0.853256 0.328084 O\n0.599162 0.148203 0.675024 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.414014992771106,
"density_atomic": 0.09333923111357008,
"volume": 299.9810440470752,
"volume_molar": 6.4518859735115965,
"formula_full": "V10 O18",
"formula_reduced": "V5O9",
"formula_anonymous": "A5B9",
"energy": -249.54788551,
"energy_per_atom": -8.912424482499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.18188551,
"band_gap": 0.7785000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.000156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.202000Z",
"spacegroup": 1
},
{
"id": "mp-1234249",
"created_at": "2022-09-04T14:43:56.006254Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.465128 -0.047545 0.028543\n-0.072739 12.628872 -0.231361\n0.044962 -0.233574 12.957983\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.099149 0.580940 0.464084 Mg\n0.654797 0.764783 0.755587 Tl\n0.345122 0.237870 0.247060 Tl\n0.826034 0.331399 0.977583 Pb\n0.353832 0.185656 0.621971 Pb\n0.172415 0.673616 0.019803 Pb\n0.645586 0.382288 0.697486 Pb\n0.647615 0.109558 0.801299 Pb\n0.660062 0.810011 0.372746 Pb\n0.183501 0.832413 0.460389 Pb\n0.831583 0.982925 0.156824 Pb\n0.354838 0.614294 0.289568 Pb\n0.176773 0.470574 0.702390 Pb\n0.818738 0.161394 0.520597 Pb\n0.364757 0.891245 0.193631 Pb\n0.366793 0.300009 0.893567 Pb\n0.178116 0.015266 0.833638 Pb\n0.649198 0.695025 0.108984 Pb\n0.818589 0.511398 0.310792 Pb\n0.878203 0.870910 0.950917 Br\n0.118727 0.136819 0.033359 Br\n0.106341 0.473440 0.138024 Br\n0.595678 0.432554 0.120487 Br\n0.395244 0.566295 0.871128 Br\n0.366602 0.620628 0.573378 Br\n0.118885 0.373277 0.477201 Br\n0.107333 0.047625 0.354564 Br\n0.601156 0.068660 0.367706 Br\n0.005147 0.779931 0.220513 Br\n0.885121 0.963197 0.627733 Br\n0.394908 0.926558 0.635434 Br\n0.883293 0.535188 0.875613 Br\n0.612658 0.367897 0.436193 Br\n0.386223 0.870384 0.936351 Br\n0.859450 0.621282 0.581119 Br\n0.601774 0.135122 0.063737 Br\n0.002703 0.248404 0.752591 Br\n0.626034 0.198017 0.644050 O\n0.374607 0.137900 0.798460 O\n0.373172 0.708030 0.136723 O\n0.650174 0.646676 0.284335 O\n0.635592 0.861000 0.198121 O\n0.374711 0.351080 0.715104 O\n0.634741 0.293417 0.856401 O\n0.389027 0.798381 0.349842 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.372963811318725,
"density_atomic": 0.03249670190484763,
"volume": 1384.7559094385272,
"volume_molar": 18.531544455290273,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -185.66073152,
"energy_per_atom": -4.125794033777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.16473152,
"band_gap": 0.8283,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.538000Z",
"spacegroup": 1
},
{
"id": "mp-1186769",
"created_at": "2022-09-04T14:43:56.007979Z",
"structure_string": "Sr1 Y1\n1.0\n1.914037 -3.315209 0.000000\n1.914037 3.315209 0.000000\n0.000000 0.000000 6.379694\nSr Y\n1 1\ndirect\n0.666667 0.333333 0.500000 Sr\n0.333333 0.666667 0.000000 Y\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"Y"
],
"chemical_system": "Sr-Y",
"density": 3.620481421143926,
"density_atomic": 0.024702386358290564,
"volume": 80.96383770342756,
"volume_molar": 24.378781355991794,
"formula_full": "Sr1 Y1",
"formula_reduced": "SrY",
"formula_anonymous": "AB",
"energy": -7.69889965,
"energy_per_atom": -3.849449825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.69889965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7383646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.947000Z",
"spacegroup": 187
},
{
"id": "mp-1212512",
"created_at": "2022-09-04T14:43:57.099444Z",
"structure_string": "Hf27 Si6 P10\n1.0\n-1.754758 9.592470 11.682421\n1.754758 -9.592470 11.682421\n1.754758 9.592470 -11.682421\nHf Si P\n27 6 10\ndirect\n0.521878 0.391548 0.130330 Hf\n0.478122 0.608452 0.869670 Hf\n0.261219 0.391548 0.869670 Hf\n0.738781 0.608452 0.130330 Hf\n0.314783 0.182576 0.132206 Hf\n0.685217 0.817424 0.867794 Hf\n0.050370 0.182576 0.867794 Hf\n0.949630 0.817424 0.132206 Hf\n0.315934 0.069147 0.246787 Hf\n0.684066 0.930853 0.753213 Hf\n0.822360 0.069147 0.753213 Hf\n0.177640 0.930853 0.246787 Hf\n0.532812 0.216124 0.316688 Hf\n0.467188 0.783876 0.683312 Hf\n0.899436 0.216124 0.683312 Hf\n0.100564 0.783876 0.316688 Hf\n0.826639 0.420561 0.406078 Hf\n0.173361 0.579439 0.593922 Hf\n0.014483 0.420561 0.593922 Hf\n0.985517 0.579439 0.406078 Hf\n0.219298 0.719298 0.500000 Hf\n0.780702 0.280702 0.500000 Hf\n0.351796 0.851796 0.500000 Hf\n0.648204 0.148204 0.500000 Hf\n0.418234 0.000000 0.418234 Hf\n0.581766 0.000000 0.581766 Hf\n0.000000 0.000000 0.000000 Hf\n0.609745 0.342349 0.267396 Si\n0.390255 0.657651 0.732604 Si\n0.074953 0.342349 0.732604 Si\n0.925047 0.657651 0.267396 Si\n0.126209 0.126209 0.000000 Si\n0.873791 0.873791 0.000000 Si\n0.360909 0.285706 0.075202 P\n0.639092 0.714294 0.924798 P\n0.210504 0.285706 0.924798 P\n0.789496 0.714294 0.075202 P\n0.438688 0.438688 0.000000 P\n0.561312 0.561312 0.000000 P\n0.688082 0.500000 0.188082 P\n0.311918 0.500000 0.811918 P\n0.139689 0.000000 0.139689 P\n0.860311 0.000000 0.860311 P\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Hf",
"Si",
"P"
],
"chemical_system": "Hf-P-Si",
"density": 11.183505332350173,
"density_atomic": 0.054667338508745604,
"volume": 786.5756990002526,
"volume_molar": 11.015975762267239,
"formula_full": "Hf27 Si6 P10",
"formula_reduced": "Hf27(Si3P5)2",
"formula_anonymous": "A6B10C27",
"energy": -394.70997509,
"energy_per_atom": -9.17930174627907,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.13597509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0325882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.877000Z",
"spacegroup": 71
},
{
"id": "mp-1520608",
"created_at": "2022-09-04T14:43:56.034879Z",
"structure_string": "Ba2 Sr2 Sm2 W2 O12\n1.0\n5.968259 -0.000000 0.000000\n-0.000000 5.968259 0.000000\n0.000000 0.000000 8.693705\nBa Sr Sm W O\n2 2 2 2 12\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Sr\n-0.000000 -0.000000 0.000000 Sr\n0.500000 -0.000000 0.751530 Sm\n0.000000 0.500000 0.248470 Sm\n0.500000 -0.000000 0.241515 W\n-0.000000 0.500000 0.758485 W\n0.500000 -0.000000 0.010952 O\n-0.000000 0.500000 0.989048 O\n0.500000 -0.000000 0.481234 O\n-0.000000 0.500000 0.518766 O\n0.714924 0.677466 0.759929 O\n0.285076 0.322534 0.759929 O\n0.822534 0.214924 0.759929 O\n0.177466 0.785076 0.759929 O\n0.785076 0.177466 0.240071 O\n0.214924 0.822534 0.240071 O\n0.677466 0.714924 0.240071 O\n0.322534 0.285076 0.240071 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"W",
"O"
],
"chemical_system": "Ba-O-Sm-Sr-W",
"density": 7.026114788528789,
"density_atomic": 0.0645847188066921,
"volume": 309.6707761453883,
"volume_molar": 9.324405016029894,
"formula_full": "Ba2 Sr2 Sm2 W2 O12",
"formula_reduced": "BaSrSmWO6",
"formula_anonymous": "ABCDE6",
"energy": -162.39794416,
"energy_per_atom": -8.119897208000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.27794416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.889000Z",
"spacegroup": 90
},
{
"id": "mp-755758",
"created_at": "2022-09-04T14:43:57.112307Z",
"structure_string": "Fe6 O6 F6\n1.0\n4.771755 0.000000 0.000000\n0.396491 5.666168 0.000000\n0.383001 0.648534 7.770352\nFe O F\n6 6 6\ndirect\n0.521006 0.868903 0.674449 Fe\n0.480318 0.501553 0.014732 Fe\n0.503651 0.159814 0.325974 Fe\n0.005463 0.306564 0.661095 Fe\n0.002462 0.670751 0.340845 Fe\n0.985824 0.996257 0.986949 Fe\n0.811348 0.043373 0.767471 O\n0.697956 0.205932 0.098843 O\n0.700663 0.865526 0.433954 O\n0.306894 0.131912 0.556605 O\n0.293459 0.464897 0.238901 O\n0.311728 0.796171 0.900283 O\n0.798944 0.373907 0.439579 F\n0.807701 0.700004 0.102306 F\n0.703976 0.533953 0.766494 F\n0.191569 0.959466 0.225740 F\n0.181728 0.619863 0.571640 F\n0.195311 0.301152 0.894138 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.308068475515097,
"density_atomic": 0.08567699539759299,
"volume": 210.09140104025744,
"volume_molar": 7.028888830722448,
"formula_full": "Fe6 O6 F6",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -128.27704319,
"energy_per_atom": -7.126502399444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.84704319,
"band_gap": 0.8996999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0014621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.857000Z",
"spacegroup": 1
},
{
"id": "mp-1035297",
"created_at": "2022-09-04T14:43:56.036893Z",
"structure_string": "Ba1 Mg14 Cu1 O16\n1.0\n8.911922 0.000000 0.000000\n0.000000 8.633979 0.000000\n0.000000 0.000000 4.468901\nBa Mg Cu O\n1 14 1 16\ndirect\n-0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.232126 0.500000 Mg\n-0.000000 0.767874 0.500000 Mg\n0.500000 0.246272 0.500000 Mg\n0.500000 0.753728 0.500000 Mg\n0.252941 -0.000000 0.500000 Mg\n0.268304 0.500000 0.500000 Mg\n0.747059 0.000000 0.500000 Mg\n0.731696 0.500000 0.500000 Mg\n0.261521 0.239518 0.000000 Mg\n0.261521 0.760482 0.000000 Mg\n0.738479 0.239518 0.000000 Mg\n0.738479 0.760482 -0.000000 Mg\n-0.000000 0.000000 -0.000000 Cu\n0.271977 -0.000000 -0.000000 O\n0.279702 0.500000 0.000000 O\n0.728024 0.000000 0.000000 O\n0.720298 0.500000 -0.000000 O\n0.248727 0.250251 0.500000 O\n0.248727 0.749749 0.500000 O\n0.751273 0.250251 0.500000 O\n0.751273 0.749749 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.216997 -0.000000 O\n-0.000000 0.783003 0.000000 O\n0.500000 0.247415 -0.000000 O\n0.500000 0.752585 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Mg-O",
"density": 3.8494351302931045,
"density_atomic": 0.09306082102343287,
"volume": 343.86113993065186,
"volume_molar": 6.471188082988881,
"formula_full": "Ba1 Mg14 Cu1 O16",
"formula_reduced": "BaMg14CuO16",
"formula_anonymous": "ABC14D16",
"energy": -194.81731842,
"energy_per_atom": -6.088041200625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.82531842,
"band_gap": 3.2540999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.732000Z",
"spacegroup": 47
},
{
"id": "mp-1040157",
"created_at": "2022-09-04T14:43:57.178605Z",
"structure_string": "Li1 Mg30 Si1 O32\n1.0\n8.514928 0.000000 0.000000\n0.000000 8.514928 0.000000\n0.000000 0.000000 8.542657\nLi Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249250 0.245474 Mg\n0.000000 0.249250 0.754526 Mg\n0.000000 0.750750 0.245474 Mg\n0.000000 0.750750 0.754526 Mg\n0.500000 0.250035 0.248242 Mg\n0.500000 0.250035 0.751758 Mg\n0.500000 0.749965 0.248242 Mg\n0.500000 0.749965 0.751758 Mg\n0.249250 0.000000 0.245474 Mg\n0.249250 0.000000 0.754526 Mg\n0.250035 0.500000 0.248242 Mg\n0.250035 0.500000 0.751758 Mg\n0.750750 0.000000 0.245474 Mg\n0.750750 0.000000 0.754526 Mg\n0.749965 0.500000 0.248242 Mg\n0.749965 0.500000 0.751758 Mg\n0.247241 0.247241 0.000000 Mg\n0.250662 0.250662 0.500000 Mg\n0.247241 0.752759 0.000000 Mg\n0.250662 0.749338 0.500000 Mg\n0.752759 0.247241 0.000000 Mg\n0.749338 0.250662 0.500000 Mg\n0.752759 0.752759 0.000000 Mg\n0.749338 0.749338 0.500000 Mg\n0.000000 0.000000 0.500000 Si\n0.251788 0.000000 0.000000 O\n0.224195 0.000000 0.500000 O\n0.249792 0.500000 0.000000 O\n0.246479 0.500000 0.500000 O\n0.748212 0.000000 0.000000 O\n0.775805 0.000000 0.500000 O\n0.750208 0.500000 0.000000 O\n0.753521 0.500000 0.500000 O\n0.248880 0.248880 0.251417 O\n0.248880 0.248880 0.748583 O\n0.248880 0.751120 0.251417 O\n0.248880 0.751120 0.748583 O\n0.751120 0.248880 0.251417 O\n0.751120 0.248880 0.748583 O\n0.751120 0.751120 0.251417 O\n0.751120 0.751120 0.748583 O\n0.000000 0.000000 0.285888 O\n0.000000 0.000000 0.714112 O\n0.000000 0.500000 0.254859 O\n0.000000 0.500000 0.745141 O\n0.500000 0.000000 0.254859 O\n0.500000 0.000000 0.745141 O\n0.500000 0.500000 0.251405 O\n0.500000 0.500000 0.748595 O\n0.000000 0.251788 0.000000 O\n0.000000 0.224195 0.500000 O\n0.000000 0.748212 0.000000 O\n0.000000 0.775805 0.500000 O\n0.500000 0.249792 0.000000 O\n0.500000 0.246479 0.500000 O\n0.500000 0.750208 0.000000 O\n0.500000 0.753521 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Si",
"O"
],
"chemical_system": "Li-Mg-O-Si",
"density": 3.4213568781186696,
"density_atomic": 0.10332967055942739,
"volume": 619.376793262803,
"volume_molar": 5.828084738290655,
"formula_full": "Li1 Mg30 Si1 O32",
"formula_reduced": "LiMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -404.55548732,
"energy_per_atom": -6.321179489375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.57148732,
"band_gap": 0.3065000000000015,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0169619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.872000Z",
"spacegroup": 123
},
{
"id": "mp-1246840",
"created_at": "2022-09-04T14:43:57.236006Z",
"structure_string": "Ba8 Mn2 N8\n1.0\n6.390798 -0.755942 -0.646862\n1.660947 7.220318 -0.330404\n0.618549 2.767986 8.987128\nBa Mn N\n8 2 8\ndirect\n0.759689 0.520958 0.106883 Ba\n0.240311 0.479042 0.893117 Ba\n0.757316 0.102870 0.909387 Ba\n0.242684 0.897130 0.090613 Ba\n0.766254 0.429260 0.570757 Ba\n0.233746 0.570740 0.429243 Ba\n0.265054 0.971667 0.628053 Ba\n0.734946 0.028333 0.371947 Ba\n0.798138 0.774618 0.738641 Mn\n0.201862 0.225382 0.261359 Mn\n0.965909 0.699228 0.618525 N\n0.034091 0.300772 0.381475 N\n0.950911 0.771943 0.902350 N\n0.049089 0.228057 0.097650 N\n0.604701 0.626213 0.779382 N\n0.395299 0.373787 0.220618 N\n0.312699 0.991276 0.341537 N\n0.687301 0.008724 0.658463 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 5.077181104683563,
"density_atomic": 0.04167663348064035,
"volume": 431.8966887851287,
"volume_molar": 14.449681409121991,
"formula_full": "Ba8 Mn2 N8",
"formula_reduced": "Ba4MnN4",
"formula_anonymous": "AB4C4",
"energy": -112.83222685,
"energy_per_atom": -6.268457047222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.94422685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.234000Z",
"spacegroup": 2
},
{
"id": "mp-978502",
"created_at": "2022-09-04T14:44:21.031937Z",
"structure_string": "Sm1 As3\n1.0\n4.413215 0.000000 0.000000\n0.000000 4.413215 0.000000\n0.000000 0.000000 4.413215\nSm As\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 As\n0.500000 0.000000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"As"
],
"chemical_system": "As-Sm",
"density": 7.247022630010926,
"density_atomic": 0.0465366090260235,
"volume": 85.95383470598772,
"volume_molar": 12.940652286530781,
"formula_full": "Sm1 As3",
"formula_reduced": "SmAs3",
"formula_anonymous": "AB3",
"energy": -20.79611072,
"energy_per_atom": -5.19902768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.79611072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.426000Z",
"spacegroup": 221
},
{
"id": "mp-1226127",
"created_at": "2022-09-04T14:43:56.044601Z",
"structure_string": "Cu12 Bi8 S16 Cl4\n1.0\n0.000000 0.000000 -4.036378\n0.000000 -10.403750 0.000000\n-20.921673 0.000000 0.000000\nCu Bi S Cl\n12 8 16 4\ndirect\n0.277042 0.772940 0.032763 Cu\n0.777042 0.227060 0.467237 Cu\n0.722958 0.727060 0.532763 Cu\n0.222958 0.272940 0.967237 Cu\n0.332823 0.372408 0.127610 Cu\n0.832823 0.627592 0.372390 Cu\n0.667177 0.127592 0.627610 Cu\n0.167177 0.872408 0.872390 Cu\n0.922693 0.485964 0.037688 Cu\n0.422693 0.514036 0.462312 Cu\n0.077307 0.014036 0.537688 Cu\n0.577307 0.985964 0.962312 Cu\n0.763373 0.058010 0.130366 Bi\n0.263373 0.941990 0.369634 Bi\n0.236627 0.441990 0.630366 Bi\n0.736627 0.558010 0.869634 Bi\n0.848924 0.642173 0.197184 Bi\n0.348924 0.357827 0.302816 Bi\n0.151076 0.857827 0.697184 Bi\n0.651076 0.142173 0.802816 Bi\n0.256849 0.588143 0.100925 S\n0.756849 0.411857 0.399075 S\n0.743151 0.911857 0.600925 S\n0.243151 0.088143 0.899075 S\n0.778428 0.880239 0.042398 S\n0.278428 0.119761 0.457602 S\n0.221572 0.619761 0.542398 S\n0.721572 0.380239 0.957602 S\n0.262660 0.189905 0.073744 S\n0.762660 0.810095 0.426256 S\n0.737340 0.310095 0.573744 S\n0.237340 0.689905 0.926256 S\n0.767093 0.387283 0.203895 S\n0.267093 0.612717 0.296105 S\n0.232907 0.112717 0.703895 S\n0.732907 0.887283 0.796105 S\n0.260653 0.888540 0.198577 Cl\n0.760653 0.111460 0.301422 Cl\n0.739347 0.611460 0.698577 Cl\n0.239347 0.388540 0.801423 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"S",
"Cl"
],
"chemical_system": "Bi-Cl-Cu-S",
"density": 5.838800159515357,
"density_atomic": 0.04552834288206292,
"volume": 878.5735976294241,
"volume_molar": 13.227234682359985,
"formula_full": "Cu12 Bi8 S16 Cl4",
"formula_reduced": "Cu3Bi2S4Cl",
"formula_anonymous": "AB2C3D4",
"energy": -177.95919601999998,
"energy_per_atom": -4.4489799004999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.45519602,
"band_gap": 0.8113000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.989000Z",
"spacegroup": 19
},
{
"id": "mp-1247150",
"created_at": "2022-09-04T14:43:58.303137Z",
"structure_string": "Li4 Mn24 N28\n1.0\n12.864180 0.000000 1.890386\n0.000000 5.654810 0.000000\n-0.053228 0.000000 7.953660\nLi Mn N\n4 24 28\ndirect\n0.250809 0.434566 0.588282 Li\n0.749191 0.565434 0.411718 Li\n0.249191 0.434566 0.911718 Li\n0.750809 0.565434 0.088282 Li\n0.465300 0.274134 0.565930 Mn\n0.534700 0.725866 0.434070 Mn\n0.034700 0.274134 0.934070 Mn\n0.965300 0.725866 0.065930 Mn\n0.561605 0.792532 0.749799 Mn\n0.438395 0.207468 0.250201 Mn\n0.938395 0.792532 0.750201 Mn\n0.061605 0.207468 0.249799 Mn\n0.672640 0.094235 0.964107 Mn\n0.327360 0.905765 0.035893 Mn\n0.827360 0.094235 0.535893 Mn\n0.172640 0.905765 0.464107 Mn\n0.250000 0.422802 0.250000 Mn\n0.750000 0.577198 0.750000 Mn\n0.250000 0.027816 0.750000 Mn\n0.750000 0.972184 0.250000 Mn\n0.450005 0.238019 0.937704 Mn\n0.549995 0.761981 0.062296 Mn\n0.049995 0.238019 0.562296 Mn\n0.950005 0.761981 0.437704 Mn\n0.644839 0.252820 0.617767 Mn\n0.355161 0.747180 0.382233 Mn\n0.855161 0.252820 0.882233 Mn\n0.144839 0.747180 0.117767 Mn\n0.557071 0.007986 0.590674 N\n0.442929 0.992014 0.409326 N\n0.942929 0.007986 0.909326 N\n0.057071 0.992014 0.090674 N\n0.048209 0.878021 0.593049 N\n0.951791 0.121979 0.406951 N\n0.451791 0.878021 0.906951 N\n0.548209 0.121979 0.093049 N\n0.750000 0.236148 0.750000 N\n0.250000 0.763852 0.250000 N\n0.074120 0.474056 0.110092 N\n0.925880 0.525944 0.889908 N\n0.425880 0.474056 0.389908 N\n0.574120 0.525944 0.610092 N\n0.361149 0.238630 0.739850 N\n0.638851 0.761370 0.260150 N\n0.138851 0.238630 0.760150 N\n0.861149 0.761370 0.239850 N\n0.221686 0.827722 0.921316 N\n0.778314 0.172278 0.078684 N\n0.278314 0.827722 0.578684 N\n0.721686 0.172278 0.421316 N\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.170060 0.221778 0.395256 N\n0.829940 0.778222 0.604744 N\n0.329940 0.221778 0.104744 N\n0.670060 0.778222 0.895256 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Mn",
"N"
],
"chemical_system": "Li-Mn-N",
"density": 4.984492364900174,
"density_atomic": 0.09669276803144822,
"volume": 579.1539650802699,
"volume_molar": 6.228119106116983,
"formula_full": "Li4 Mn24 N28",
"formula_reduced": "LiMn6N7",
"formula_anonymous": "AB6C7",
"energy": -476.91817997,
"energy_per_atom": -8.516396070892856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.8101799699999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9878596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.464000Z",
"spacegroup": 13
}
]
}