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=12120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12118",
"results": [
{
"id": "mp-760237",
"created_at": "2022-09-04T14:41:20.479083Z",
"structure_string": "Na1 V5 O8\n1.0\n1.455093 5.329602 0.000000\n-1.455093 5.329602 0.000000\n0.000000 2.135229 10.002621\nNa V O\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.262649 0.262649 0.369619 V\n0.266032 0.266032 0.872519 V\n0.500000 0.500000 0.000000 V\n0.737351 0.737351 0.630381 V\n0.733968 0.733968 0.127481 V\n0.147787 0.147787 0.556211 O\n0.342984 0.342984 0.688658 O\n0.127144 0.127144 0.054765 O\n0.353063 0.353063 0.169246 O\n0.657016 0.657016 0.311342 O\n0.646937 0.646937 0.830754 O\n0.852213 0.852213 0.443789 O\n0.872856 0.872856 0.945235 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.342268803417486,
"density_atomic": 0.09023991894731463,
"volume": 155.14198331864318,
"volume_molar": 6.673477580931722,
"formula_full": "Na1 V5 O8",
"formula_reduced": "NaV5O8",
"formula_anonymous": "AB5C8",
"energy": -119.0364726,
"energy_per_atom": -8.502605185714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.0404726,
"band_gap": 0.2605000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.103000Z",
"spacegroup": 12
},
{
"id": "mp-1216823",
"created_at": "2022-09-04T14:41:20.840768Z",
"structure_string": "U2 Ge3\n1.0\n-2.255059 -3.908495 0.000000\n-2.258968 3.910751 0.000000\n0.000000 0.000000 -6.112476\nU Ge\n2 3\ndirect\n0.999927 0.999979 0.030846 U\n0.999927 0.999979 0.469154 U\n0.333197 0.666548 0.750000 Ge\n0.666967 0.333650 0.250000 Ge\n0.666482 0.333145 0.750000 Ge\n",
"nsites": 5,
"nelements": 2,
"elements": [
"U",
"Ge"
],
"chemical_system": "Ge-U",
"density": 10.682640071234001,
"density_atomic": 0.04635044547938108,
"volume": 107.8738283588718,
"volume_molar": 12.992627573944116,
"formula_full": "U2 Ge3",
"formula_reduced": "U2Ge3",
"formula_anonymous": "A2B3",
"energy": -36.59479274,
"energy_per_atom": -7.318958548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.59479274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0448287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.218000Z",
"spacegroup": 187
},
{
"id": "mp-1214189",
"created_at": "2022-09-04T14:41:20.483157Z",
"structure_string": "Be6 Si6 C8 S2 O24\n1.0\n8.021437 0.000000 0.000000\n0.000000 8.021437 0.000000\n0.000000 0.000000 8.021437\nBe Si C S O\n6 6 8 2 24\ndirect\n0.250000 0.000000 0.500000 Be\n0.750000 0.000000 0.500000 Be\n0.500000 0.250000 0.000000 Be\n0.500000 0.750000 0.000000 Be\n0.000000 0.500000 0.250000 Be\n0.000000 0.500000 0.750000 Be\n0.250000 0.500000 0.000000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.169518 0.169518 0.169518 C\n0.830482 0.830482 0.169518 C\n0.830482 0.169518 0.830482 C\n0.669518 0.669518 0.669518 C\n0.169518 0.830482 0.830482 C\n0.330482 0.330482 0.669518 C\n0.669518 0.330482 0.330482 C\n0.330482 0.669518 0.330482 C\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.137966 0.136178 0.399231 O\n0.862034 0.863822 0.399231 O\n0.862034 0.136178 0.600769 O\n0.399231 0.137966 0.136178 O\n0.636178 0.637966 0.899231 O\n0.137966 0.863822 0.600769 O\n0.399231 0.862034 0.863822 O\n0.363822 0.362034 0.899231 O\n0.600769 0.862034 0.136178 O\n0.636178 0.362034 0.100769 O\n0.600769 0.137966 0.863822 O\n0.363822 0.637966 0.100769 O\n0.136178 0.399231 0.137966 O\n0.637966 0.899231 0.636178 O\n0.136178 0.600769 0.862034 O\n0.362034 0.100769 0.636178 O\n0.863822 0.600769 0.137966 O\n0.637966 0.100769 0.363822 O\n0.863822 0.399231 0.862034 O\n0.362034 0.899231 0.363822 O\n0.899231 0.636178 0.637966 O\n0.899231 0.363822 0.362034 O\n0.100769 0.363822 0.637966 O\n0.100769 0.636178 0.362034 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Be",
"Si",
"C",
"S",
"O"
],
"chemical_system": "Be-C-O-S-Si",
"density": 2.466990478948556,
"density_atomic": 0.08912536078588768,
"volume": 516.1269429305216,
"volume_molar": 6.756932826861061,
"formula_full": "Be6 Si6 C8 S2 O24",
"formula_reduced": "Be3Si3C4SO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -315.66400581999994,
"energy_per_atom": -6.862260996086955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.17000582,
"band_gap": 1.6598999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.038000Z",
"spacegroup": 218
},
{
"id": "mp-1521380",
"created_at": "2022-09-04T14:41:20.495009Z",
"structure_string": "Eu1 Zn1 Bi1 W1 O6\n1.0\n0.000000 -4.038098 -4.038098\n4.038098 -0.000000 -4.038098\n4.038098 -4.038098 0.000000\nEu Zn Bi W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Zn\n0.750000 0.750000 0.750000 Bi\n0.500000 0.500000 0.500000 W\n0.742383 0.257617 0.257617 O\n0.257617 0.742383 0.742383 O\n0.742383 0.257617 0.742383 O\n0.257617 0.742383 0.257617 O\n0.742383 0.742383 0.257617 O\n0.257617 0.257617 0.742383 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Eu",
"Zn",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Eu-O-W-Zn",
"density": 8.904509027868729,
"density_atomic": 0.07593455298143308,
"volume": 131.69235357775955,
"volume_molar": 7.930698902609575,
"formula_full": "Eu1 Zn1 Bi1 W1 O6",
"formula_reduced": "EuZnBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.36609870000001,
"energy_per_atom": -7.836609870000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.8060987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6390558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.196000Z",
"spacegroup": 216
},
{
"id": "mp-1339913",
"created_at": "2022-09-04T14:41:20.528120Z",
"structure_string": "Li5 V2 Co3 O10\n1.0\n5.051088 0.000000 0.000000\n-0.999337 5.085476 0.000000\n-1.512189 -2.916074 7.194225\nLi V Co O\n5 2 3 10\ndirect\n0.209069 0.504734 0.402843 Li\n0.404180 0.511792 0.793759 Li\n0.500000 0.000000 0.500000 Li\n0.595820 0.488208 0.206241 Li\n0.790931 0.495266 0.597157 Li\n0.109451 0.010591 0.690293 V\n0.890549 0.989409 0.309707 V\n0.000000 0.500000 0.000000 Co\n0.715294 0.998953 0.906775 Co\n0.284706 0.001047 0.093225 Co\n0.045855 0.239822 0.845122 O\n0.345235 0.769024 0.938067 O\n0.133996 0.779155 0.543134 O\n0.216217 0.231446 0.241604 O\n0.430567 0.233913 0.661412 O\n0.569433 0.766087 0.338588 O\n0.783783 0.768554 0.758396 O\n0.866004 0.220845 0.456866 O\n0.654765 0.230976 0.061933 O\n0.954145 0.760178 0.154878 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.253631825492359,
"density_atomic": 0.10822545876254598,
"volume": 184.7994014410358,
"volume_molar": 5.564440039208323,
"formula_full": "Li5 V2 Co3 O10",
"formula_reduced": "Li5V2Co3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -105.77097562,
"energy_per_atom": -5.288548781,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.58697562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1431993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.187000Z",
"spacegroup": 2
},
{
"id": "mp-1147567",
"created_at": "2022-09-04T14:41:21.009299Z",
"structure_string": "Ca2 Ti2 Cu2 O8\n1.0\n3.932742 0.000000 0.000000\n0.000000 3.932742 0.000000\n0.000000 0.000000 10.791628\nCa Ti Cu O\n2 2 2 8\ndirect\n0.750000 0.750000 0.126595 Ca\n0.250000 0.250000 0.873405 Ca\n0.750000 0.750000 0.745085 Ti\n0.250000 0.250000 0.254915 Ti\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.750000 0.750000 0.914884 O\n0.250000 0.250000 0.085116 O\n0.750000 0.750000 0.529891 O\n0.250000 0.250000 0.470109 O\n0.750000 0.250000 0.737727 O\n0.250000 0.750000 0.737727 O\n0.250000 0.750000 0.262273 O\n0.750000 0.250000 0.262273 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Ti",
"density": 4.2877110838708035,
"density_atomic": 0.08387840371111874,
"volume": 166.90827889639715,
"volume_molar": 7.179608210881723,
"formula_full": "Ca2 Ti2 Cu2 O8",
"formula_reduced": "CaTiCuO4",
"formula_anonymous": "ABCD4",
"energy": -105.19762924,
"energy_per_atom": -7.514116374285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.70162924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6666612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.330000Z",
"spacegroup": 129
},
{
"id": "mp-1180950",
"created_at": "2022-09-04T14:41:21.043538Z",
"structure_string": "K8 Tl4 Cl20 O8\n1.0\n12.839031 0.000000 0.000000\n0.000000 8.532726 0.000000\n0.000000 0.090847 9.884735\nK Tl Cl O\n8 4 20 8\ndirect\n0.179053 0.519137 0.588867 K\n0.679053 0.980863 0.411133 K\n0.820947 0.480863 0.411133 K\n0.320947 0.019137 0.588867 K\n0.855629 0.425463 0.964547 K\n0.355629 0.074537 0.035453 K\n0.144371 0.574537 0.035453 K\n0.644371 0.925463 0.964547 K\n0.485582 0.475461 0.791544 Tl\n0.985582 0.024539 0.208456 Tl\n0.514418 0.524539 0.208456 Tl\n0.014418 0.975461 0.791544 Tl\n0.061849 0.188932 0.983783 Cl\n0.561849 0.311068 0.016217 Cl\n0.938151 0.811068 0.016217 Cl\n0.438151 0.688932 0.983783 Cl\n0.083829 0.148251 0.601113 Cl\n0.583829 0.351749 0.398887 Cl\n0.916171 0.851749 0.398887 Cl\n0.416171 0.648251 0.601113 Cl\n0.960566 0.676760 0.682015 Cl\n0.460566 0.823240 0.317985 Cl\n0.039434 0.323240 0.317985 Cl\n0.539434 0.176760 0.682015 Cl\n0.824325 0.085382 0.770665 Cl\n0.324325 0.414618 0.229335 Cl\n0.175675 0.914618 0.229335 Cl\n0.675675 0.585382 0.770665 Cl\n0.194300 0.841447 0.822730 Cl\n0.694300 0.658553 0.177270 Cl\n0.805700 0.158553 0.177270 Cl\n0.305700 0.341447 0.822730 Cl\n0.005356 0.546601 0.788058 O\n0.505356 0.953399 0.211942 O\n0.994644 0.453399 0.211942 O\n0.494644 0.046601 0.788058 O\n0.786014 0.202686 0.556298 O\n0.286014 0.297314 0.443702 O\n0.213986 0.797314 0.443702 O\n0.713986 0.702686 0.556298 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Tl",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-Tl",
"density": 3.0168319822244443,
"density_atomic": 0.03693813065513255,
"volume": 1082.8918326553703,
"volume_molar": 16.30331761026251,
"formula_full": "K8 Tl4 Cl20 O8",
"formula_reduced": "K2TlCl5O2",
"formula_anonymous": "AB2C2D5",
"energy": -129.08840224,
"energy_per_atom": -3.2272100559999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.59240224,
"band_gap": 0.3762999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.219000Z",
"spacegroup": 14
},
{
"id": "mp-1208258",
"created_at": "2022-09-04T14:41:23.649347Z",
"structure_string": "Th2 I2 N1\n1.0\n4.077415 0.000000 0.000000\n0.000000 4.077415 0.000000\n0.000000 0.000000 15.520892\nTh I N\n2 2 1\ndirect\n0.500000 0.500000 0.133450 Th\n0.500000 0.500000 0.866550 Th\n0.500000 0.500000 0.675231 I\n0.500000 0.500000 0.324769 I\n0.500000 0.500000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"I",
"N"
],
"chemical_system": "I-N-Th",
"density": 4.7098757000597224,
"density_atomic": 0.019376864167499997,
"volume": 258.03968881540135,
"volume_molar": 31.079026554258895,
"formula_full": "Th2 I2 N1",
"formula_reduced": "Th2I2N",
"formula_anonymous": "AB2C2",
"energy": -27.85101352,
"energy_per_atom": -5.570202704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.49001352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0066943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.398000Z",
"spacegroup": 123
},
{
"id": "mp-781672",
"created_at": "2022-09-04T14:41:20.532825Z",
"structure_string": "Li4 Fe4 H32 S8 O48\n1.0\n9.182359 0.000000 0.000000\n0.000000 9.548010 0.000000\n0.000000 1.305816 11.634089\nLi Fe H S O\n4 4 32 8 48\ndirect\n0.290513 0.727625 0.191394 Li\n0.790513 0.272375 0.308606 Li\n0.209487 0.727625 0.691394 Li\n0.709487 0.272375 0.808606 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.278498 0.049109 0.061163 H\n0.719907 0.022355 0.061432 H\n0.029407 0.263369 0.078237 H\n0.006817 0.725194 0.057226 H\n0.644742 0.257083 0.073752 H\n0.744518 0.391669 0.079954 H\n0.252706 0.395614 0.093983 H\n0.367296 0.269104 0.097868 H\n0.867296 0.730896 0.402132 H\n0.752706 0.604386 0.406017 H\n0.244518 0.608331 0.420046 H\n0.144742 0.742917 0.426248 H\n0.506817 0.274806 0.442774 H\n0.529407 0.736631 0.421763 H\n0.219907 0.977645 0.438568 H\n0.778498 0.950891 0.438837 H\n0.221502 0.049109 0.561163 H\n0.780093 0.022355 0.561432 H\n0.470593 0.263369 0.578237 H\n0.493183 0.725194 0.557226 H\n0.855258 0.257083 0.573751 H\n0.755482 0.391669 0.579954 H\n0.247294 0.395614 0.593983 H\n0.132704 0.269104 0.597868 H\n0.632704 0.730896 0.902132 H\n0.747294 0.604386 0.906017 H\n0.255482 0.608331 0.920046 H\n0.355258 0.742917 0.926249 H\n0.993183 0.274806 0.942774 H\n0.970593 0.736631 0.921763 H\n0.280093 0.977645 0.938568 H\n0.721502 0.950891 0.938837 H\n0.489637 0.031641 0.207254 S\n0.001342 0.474221 0.217064 S\n0.501342 0.525779 0.282936 S\n0.989637 0.968359 0.292746 S\n0.010363 0.031641 0.707254 S\n0.498658 0.474221 0.717064 S\n0.998658 0.525779 0.782936 S\n0.510363 0.968359 0.792746 S\n0.988110 0.210849 0.016119 O\n0.668973 0.351223 0.031011 O\n0.345519 0.366537 0.057078 O\n0.780340 0.001109 0.994127 O\n0.628873 0.094588 0.157210 O\n0.364664 0.119501 0.158407 O\n0.095786 0.387565 0.149564 O\n0.530986 0.566762 0.156661 O\n0.845838 0.435451 0.197646 O\n0.031665 0.625501 0.186599 O\n0.997083 0.954154 0.166773 O\n0.468297 0.884987 0.186428 O\n0.968297 0.115013 0.313572 O\n0.497083 0.045846 0.333227 O\n0.531665 0.374499 0.313401 O\n0.345838 0.564549 0.302354 O\n0.030986 0.433238 0.343339 O\n0.595786 0.612435 0.350436 O\n0.864664 0.880499 0.341593 O\n0.128873 0.905412 0.342790 O\n0.280340 0.998891 0.505873 O\n0.845519 0.633463 0.442922 O\n0.168973 0.648777 0.468989 O\n0.511890 0.210849 0.516119 O\n0.488110 0.789151 0.483881 O\n0.831027 0.351223 0.531011 O\n0.154481 0.366537 0.557078 O\n0.719660 0.001109 0.494127 O\n0.871127 0.094588 0.657210 O\n0.135336 0.119501 0.658407 O\n0.404214 0.387565 0.649564 O\n0.969014 0.566762 0.656661 O\n0.654162 0.435451 0.697646 O\n0.468335 0.625501 0.686599 O\n0.502917 0.954154 0.666773 O\n0.031703 0.884987 0.686428 O\n0.531703 0.115013 0.813572 O\n0.002917 0.045846 0.833227 O\n0.968335 0.374499 0.813401 O\n0.154162 0.564549 0.802354 O\n0.469014 0.433238 0.843339 O\n0.904214 0.612435 0.850436 O\n0.635336 0.880499 0.841593 O\n0.371127 0.905412 0.842790 O\n0.219660 0.998891 0.005873 O\n0.654481 0.633463 0.942922 O\n0.331027 0.648777 0.968989 O\n0.011890 0.789151 0.983881 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Li",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-Li-O-S",
"density": 2.1292201248734424,
"density_atomic": 0.09411778933784108,
"volume": 1019.9984580534783,
"volume_molar": 6.398514884771877,
"formula_full": "Li4 Fe4 H32 S8 O48",
"formula_reduced": "LiFeH8(SO6)2",
"formula_anonymous": "ABC2D8E12",
"energy": -573.50811138,
"energy_per_atom": -5.974042826874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.50811138,
"band_gap": 2.3339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9991555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.148000Z",
"spacegroup": 14
},
{
"id": "mp-1206565",
"created_at": "2022-09-04T14:41:20.528617Z",
"structure_string": "Pr4 Cd2 Au4\n1.0\n8.243476 0.000000 0.000000\n0.000000 8.243476 0.000000\n0.000000 0.000000 3.894708\nPr Cd Au\n4 2 4\ndirect\n0.676003 0.176003 0.500000 Pr\n0.323997 0.823997 0.500000 Pr\n0.176003 0.323997 0.500000 Pr\n0.823997 0.676003 0.500000 Pr\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.124773 0.624773 0.000000 Au\n0.875227 0.375227 0.000000 Au\n0.624773 0.875227 0.000000 Au\n0.375227 0.124773 0.000000 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"Cd",
"Au"
],
"chemical_system": "Au-Cd-Pr",
"density": 9.890027865180874,
"density_atomic": 0.03778368758493754,
"volume": 264.66447928143725,
"volume_molar": 15.938467484049188,
"formula_full": "Pr4 Cd2 Au4",
"formula_reduced": "Pr2CdAu2",
"formula_anonymous": "AB2C2",
"energy": -41.05158967999999,
"energy_per_atom": -4.105158968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.05158967999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.820000Z",
"spacegroup": 127
},
{
"id": "mp-1235788",
"created_at": "2022-09-04T14:41:20.534915Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.869708 -0.217385 -0.507454\n2.448050 8.913813 -0.183888\n-0.058849 1.220851 9.901845\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.439165 0.972326 0.588987 Li\n0.480992 0.369544 0.355627 Ta\n0.524610 0.614736 0.636706 Ta\n0.923591 0.811454 0.011290 Te\n0.078891 0.183076 0.996104 Te\n0.188089 0.905515 0.148403 Te\n0.813727 0.088202 0.860428 Te\n0.449229 0.186064 0.181942 Br\n0.622868 0.515977 0.199223 Br\n0.177802 0.541933 0.267700 Br\n0.759738 0.192073 0.457834 Br\n0.660105 0.784472 0.476833 Br\n0.297022 0.239954 0.517515 Br\n0.224729 0.798687 0.562268 Br\n0.831593 0.469533 0.724181 Br\n0.394519 0.475640 0.808747 Br\n0.551177 0.818321 0.819700 Br\n0.498824 0.496776 0.499007 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.0199831758567255,
"density_atomic": 0.025719554587354167,
"volume": 699.856598949434,
"volume_molar": 23.41463861493533,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.72609319,
"energy_per_atom": -4.540338510555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.69909319,
"band_gap": 0.2705999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0061721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.629000Z",
"spacegroup": 1
},
{
"id": "mp-775131",
"created_at": "2022-09-04T14:41:20.630452Z",
"structure_string": "Co3 Sn1 P4 O16\n1.0\n5.976108 0.000000 0.000000\n0.000000 4.918713 0.000000\n0.000000 0.071350 9.906165\nCo Sn P O\n3 1 4 16\ndirect\n0.500000 0.968162 0.267489 Co\n0.500000 0.542207 0.775790 Co\n0.000000 0.460861 0.232356 Co\n0.000000 0.040143 0.723002 Sn\n0.000000 0.900763 0.396506 P\n0.000000 0.596874 0.909173 P\n0.500000 0.410652 0.101771 P\n0.500000 0.085029 0.589537 P\n0.000000 0.830908 0.549144 O\n0.202301 0.757574 0.327424 O\n0.797699 0.757574 0.327424 O\n0.500000 0.783721 0.617608 O\n0.500000 0.720757 0.127928 O\n0.199155 0.746926 0.834414 O\n0.800845 0.746926 0.834414 O\n0.000000 0.644981 0.061414 O\n0.500000 0.356381 0.951836 O\n0.702122 0.264930 0.174504 O\n0.297878 0.264930 0.174504 O\n0.000000 0.288352 0.884680 O\n0.000000 0.212598 0.377496 O\n0.703993 0.235326 0.661931 O\n0.296007 0.235326 0.661931 O\n0.500000 0.148100 0.437723 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-O-P-Sn",
"density": 3.851514011961481,
"density_atomic": 0.08242059853167975,
"volume": 291.1893437752116,
"volume_molar": 7.3065967334431425,
"formula_full": "Co3 Sn1 P4 O16",
"formula_reduced": "Co3Sn(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -178.32362037,
"energy_per_atom": -7.430150848749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.41762037,
"band_gap": 0.1886000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0001516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.864000Z",
"spacegroup": 6
}
]
}