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=formation_energy_per_atom&page=12160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12158",
"results": [
{
"id": "mp-675991",
"created_at": "2022-09-04T14:40:12.636482Z",
"structure_string": "Cd3 Bi10 O20\n1.0\n5.036957 7.263012 0.000000\n-5.036957 7.263012 0.000000\n0.000000 7.240288 7.367808\nCd Bi O\n3 10 20\ndirect\n0.999697 0.000303 0.000000 Cd\n0.320557 0.307152 0.868940 Cd\n0.692848 0.679443 0.131060 Cd\n0.180827 0.826335 0.681344 Bi\n0.133103 0.501214 0.189489 Bi\n0.173665 0.819173 0.318656 Bi\n0.339264 0.329474 0.500888 Bi\n0.502606 0.134926 0.176122 Bi\n0.498786 0.866897 0.810511 Bi\n0.670526 0.660736 0.499112 Bi\n0.814353 0.157622 0.702825 Bi\n0.865074 0.497394 0.823878 Bi\n0.842378 0.185647 0.297175 Bi\n0.002087 0.734393 0.010379 O\n0.255975 0.274204 0.375792 O\n0.982520 0.262670 0.755416 O\n0.117256 0.626694 0.612691 O\n0.001824 0.650074 0.349476 O\n0.373306 0.882744 0.387309 O\n0.247971 0.241754 0.140281 O\n0.367035 0.613241 0.742406 O\n0.265607 0.997913 0.989621 O\n0.386759 0.632965 0.257594 O\n0.644625 0.001455 0.004302 O\n0.623135 0.365840 0.265753 O\n0.634160 0.376865 0.734247 O\n0.349926 0.998176 0.650524 O\n0.619060 0.124845 0.637698 O\n0.758246 0.752029 0.859719 O\n0.725796 0.744025 0.624208 O\n0.875155 0.380940 0.362302 O\n0.737330 0.017480 0.244584 O\n0.998545 0.355375 0.995698 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Cd",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-O",
"density": 8.461715291385856,
"density_atomic": 0.061215392612791554,
"volume": 539.0801004697686,
"volume_molar": 9.837624987708754,
"formula_full": "Cd3 Bi10 O20",
"formula_reduced": "Cd3(BiO2)10",
"formula_anonymous": "A3B10C20",
"energy": -187.53243648,
"energy_per_atom": -5.682801105454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.79243648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.862306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.083000Z",
"spacegroup": 5
},
{
"id": "mp-696114",
"created_at": "2022-09-04T14:40:12.642081Z",
"structure_string": "Co1 Cl2\n1.0\n1.764163 -3.055620 0.000000\n1.764163 3.055620 0.000000\n0.000000 0.000000 6.205245\nCo Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.666667 0.333333 0.784768 Cl\n0.333333 0.666667 0.215232 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Co",
"Cl"
],
"chemical_system": "Cl-Co",
"density": 3.2227597384718356,
"density_atomic": 0.04484296006482128,
"volume": 66.90013316836016,
"volume_molar": 13.429400626753655,
"formula_full": "Co1 Cl2",
"formula_reduced": "CoCl2",
"formula_anonymous": "AB2",
"energy": -13.750783220000002,
"energy_per_atom": -4.583594406666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.52278322,
"band_gap": 0.0790999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0011738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.631000Z",
"spacegroup": 164
},
{
"id": "mp-861959",
"created_at": "2022-09-04T14:40:12.643922Z",
"structure_string": "Eu2 Al2 O5\n1.0\n3.776486 0.000000 0.000000\n0.000000 3.776486 0.000000\n0.000000 0.000000 7.583103\nEu Al O\n2 2 5\ndirect\n0.500000 0.500000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.739965 Al\n0.000000 0.000000 0.260035 Al\n0.500000 0.000000 0.774228 O\n0.500000 0.000000 0.225772 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.774228 O\n0.000000 0.500000 0.225772 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Eu",
"Al",
"O"
],
"chemical_system": "Al-Eu-O",
"density": 6.7234085919778,
"density_atomic": 0.08321848331815773,
"volume": 108.1490510418406,
"volume_molar": 7.236542315937653,
"formula_full": "Eu2 Al2 O5",
"formula_reduced": "Eu2Al2O5",
"formula_anonymous": "A2B2C5",
"energy": -82.21784587,
"energy_per_atom": -9.135316207777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.78284587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9988811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.173000Z",
"spacegroup": 123
},
{
"id": "mp-1206691",
"created_at": "2022-09-04T14:40:12.666747Z",
"structure_string": "Tb1 Cu4 Pd1\n1.0\n0.000000 3.532241 3.532241\n3.532241 0.000000 3.532241\n3.532241 3.532241 0.000000\nTb Cu Pd\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.625895 0.625895 0.625895 Cu\n0.625895 0.625895 0.122316 Cu\n0.625895 0.122316 0.625895 Cu\n0.122316 0.625895 0.625895 Cu\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Pd"
],
"chemical_system": "Cu-Pd-Tb",
"density": 9.787644965079165,
"density_atomic": 0.06807227623499768,
"volume": 88.14160965158455,
"volume_molar": 8.846686335580278,
"formula_full": "Tb1 Cu4 Pd1",
"formula_reduced": "TbCu4Pd",
"formula_anonymous": "ABC4",
"energy": -28.34912295,
"energy_per_atom": -4.724853825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.34912295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.609000Z",
"spacegroup": 216
},
{
"id": "mp-1194637",
"created_at": "2022-09-04T14:40:12.672341Z",
"structure_string": "Rb8 U8 F40\n1.0\n13.869838 0.000000 0.000000\n0.000000 8.309251 0.000000\n0.000000 1.836418 8.218327\nRb U F\n8 8 40\ndirect\n0.519100 0.729078 0.770428 Rb\n0.019100 0.270922 0.729572 Rb\n0.480900 0.270922 0.229572 Rb\n0.980900 0.729078 0.270428 Rb\n0.518485 0.779594 0.293437 Rb\n0.018485 0.220406 0.206563 Rb\n0.481515 0.220406 0.706563 Rb\n0.981515 0.779594 0.793437 Rb\n0.246522 0.946088 0.542517 U\n0.746522 0.053912 0.957483 U\n0.753478 0.053912 0.457483 U\n0.253478 0.946088 0.042517 U\n0.245267 0.516703 0.409229 U\n0.745267 0.483297 0.090771 U\n0.754733 0.483297 0.590771 U\n0.254733 0.516703 0.909229 U\n0.318071 0.675928 0.647974 F\n0.818071 0.324072 0.852026 F\n0.681929 0.324072 0.352026 F\n0.181929 0.675928 0.147974 F\n0.400041 0.980641 0.495709 F\n0.900041 0.019359 0.004291 F\n0.599959 0.019359 0.504291 F\n0.099959 0.980641 0.995709 F\n0.264458 0.229302 0.476307 F\n0.764458 0.770698 0.023693 F\n0.735542 0.770698 0.523693 F\n0.235542 0.229302 0.976307 F\n0.102381 0.028224 0.580747 F\n0.602381 0.971776 0.919253 F\n0.897619 0.971776 0.419253 F\n0.397619 0.028224 0.080747 F\n0.195725 0.031114 0.273173 F\n0.695725 0.968886 0.226827 F\n0.804275 0.968886 0.726827 F\n0.304275 0.031114 0.773173 F\n0.150392 0.725749 0.487406 F\n0.650392 0.274251 0.012594 F\n0.849608 0.274251 0.512594 F\n0.349608 0.725749 0.987406 F\n0.310776 0.786722 0.314075 F\n0.810776 0.213278 0.185925 F\n0.689224 0.213278 0.685925 F\n0.189224 0.786722 0.814075 F\n0.400422 0.481825 0.439406 F\n0.900422 0.518175 0.060594 F\n0.599578 0.518175 0.560594 F\n0.099578 0.481825 0.939406 F\n0.098069 0.433956 0.390308 F\n0.598069 0.566044 0.109692 F\n0.901931 0.566044 0.609692 F\n0.401931 0.433956 0.890308 F\n0.209202 0.420478 0.681786 F\n0.709202 0.579522 0.818214 F\n0.790798 0.579522 0.318214 F\n0.290798 0.420478 0.181786 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Rb",
"U",
"F"
],
"chemical_system": "F-Rb-U",
"density": 5.86956833445764,
"density_atomic": 0.05912502576217686,
"volume": 947.1454646844994,
"volume_molar": 10.185434479510118,
"formula_full": "Rb8 U8 F40",
"formula_reduced": "RbUF5",
"formula_anonymous": "ABC5",
"energy": -385.12944066,
"energy_per_atom": -6.8773114403571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.64944066,
"band_gap": 0.3252999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.173000Z",
"spacegroup": 14
},
{
"id": "mp-775916",
"created_at": "2022-09-04T14:40:12.601961Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n6.581086 0.000000 0.000000\n0.000000 5.096191 0.000000\n0.000000 0.712868 8.483545\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.250000 0.757359 0.092626 Li\n0.750000 0.242641 0.907374 Li\n0.750000 0.801745 0.323234 Sn\n0.250000 0.198255 0.676766 Sn\n0.250000 0.719695 0.419498 P\n0.750000 0.280305 0.580502 P\n0.750000 0.698617 0.034976 C\n0.250000 0.301383 0.965024 C\n0.750000 0.948187 0.076919 O\n0.250000 0.363343 0.103341 O\n0.750000 0.521317 0.158542 O\n0.067191 0.796010 0.309867 O\n0.432809 0.796010 0.309867 O\n0.750000 0.145076 0.425179 O\n0.250000 0.419181 0.466160 O\n0.750000 0.580819 0.533840 O\n0.250000 0.854924 0.574821 O\n0.567191 0.203990 0.690133 O\n0.932809 0.203990 0.690133 O\n0.250000 0.478683 0.841458 O\n0.750000 0.636657 0.896659 O\n0.250000 0.051813 0.923081 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Sn",
"density": 3.2756275259034244,
"density_atomic": 0.07732181687459948,
"volume": 284.52513002481044,
"volume_molar": 7.788410830757777,
"formula_full": "Li2 Sn2 P2 C2 O14",
"formula_reduced": "LiSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.09860458,
"energy_per_atom": -7.277209299090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.48060458,
"band_gap": 3.2058,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.029000Z",
"spacegroup": 11
},
{
"id": "mp-23880",
"created_at": "2022-09-04T14:40:12.615327Z",
"structure_string": "Fe1 H4 Cl2 O2\n1.0\n4.284726 3.780888 0.000000\n-4.284726 3.780888 0.000000\n0.000000 0.735352 3.647735\nFe H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.223228 0.601250 0.158566 H\n0.398750 0.776772 0.841434 H\n0.601250 0.223228 0.158566 H\n0.776772 0.398750 0.841434 H\n0.236242 0.236242 0.420539 Cl\n0.763758 0.763758 0.579461 Cl\n0.757039 0.242961 0.000000 O\n0.242961 0.757039 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Fe",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-H-O",
"density": 2.287094767435719,
"density_atomic": 0.07615043106323212,
"volume": 118.1871182387238,
"volume_molar": 7.9082162450262,
"formula_full": "Fe1 H4 Cl2 O2",
"formula_reduced": "FeH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy": -47.39211537,
"energy_per_atom": -5.265790596666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.53411537,
"band_gap": 3.8519,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.462000Z",
"spacegroup": 12
},
{
"id": "mp-1228439",
"created_at": "2022-09-04T14:40:12.631084Z",
"structure_string": "Ba4 La1 Ti1 Nb3 O15\n1.0\n2.907885 -5.036605 0.000000\n2.907885 5.036605 0.000000\n0.000000 0.000000 11.694001\nBa La Ti Nb O\n4 1 1 3 15\ndirect\n0.666667 0.333333 0.791153 Ba\n0.000000 0.000000 0.203645 Ba\n0.666667 0.333333 0.416610 Ba\n0.333333 0.666667 0.998876 Ba\n0.000000 0.000000 0.551017 La\n0.000000 0.000000 0.884045 Ti\n0.666667 0.333333 0.097117 Nb\n0.333333 0.666667 0.318496 Nb\n0.333333 0.666667 0.681403 Nb\n0.002893 0.501447 0.606890 O\n0.498553 0.501447 0.606890 O\n0.498553 0.997107 0.606890 O\n0.667702 0.833851 0.400702 O\n0.166149 0.833851 0.400702 O\n0.166149 0.332298 0.400702 O\n0.999299 0.499649 0.203305 O\n0.500351 0.499649 0.203305 O\n0.500351 0.000701 0.203305 O\n0.675999 0.837999 0.804782 O\n0.162001 0.837999 0.804782 O\n0.162001 0.324001 0.804782 O\n0.831884 0.168116 0.003525 O\n0.831884 0.663769 0.003525 O\n0.336231 0.168116 0.003525 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-La-Nb-O-Ti",
"density": 6.082920152769013,
"density_atomic": 0.07006530226643952,
"volume": 342.5375931261161,
"volume_molar": 8.595040005821165,
"formula_full": "Ba4 La1 Ti1 Nb3 O15",
"formula_reduced": "Ba4LaTiNb3O15",
"formula_anonymous": "ABC3D4E15",
"energy": -205.20523093,
"energy_per_atom": -8.550217955416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.90023093,
"band_gap": 2.5928000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.429000Z",
"spacegroup": 156
},
{
"id": "mp-29281",
"created_at": "2022-09-04T14:40:12.645025Z",
"structure_string": "Th24 P132\n1.0\n10.161343 0.000000 0.000000\n0.000000 15.580740 -7.797118\n0.000000 0.025589 19.142707\nP Th\n132 24\ndirect\n0.107666 0.893558 0.969399 P\n0.607666 0.606442 0.530601 P\n0.892334 0.106442 0.030601 P\n0.392334 0.393558 0.469399 P\n0.118200 0.573949 0.977660 P\n0.618200 0.926051 0.522340 P\n0.881800 0.426051 0.022340 P\n0.381800 0.073949 0.477660 P\n0.115799 0.247074 0.980166 P\n0.615799 0.252926 0.519834 P\n0.884201 0.752926 0.019834 P\n0.384201 0.747074 0.480166 P\n0.098033 0.991294 0.092146 P\n0.598033 0.508706 0.407854 P\n0.901967 0.008706 0.907854 P\n0.401967 0.491294 0.592146 P\n0.104077 0.650889 0.104053 P\n0.604077 0.849111 0.395947 P\n0.895923 0.349111 0.895947 P\n0.395923 0.150889 0.604053 P\n0.102493 0.323227 0.106902 P\n0.602493 0.176773 0.393098 P\n0.897507 0.676773 0.893098 P\n0.397507 0.823227 0.606902 P\n0.390558 0.464954 0.396285 P\n0.890558 0.035046 0.103715 P\n0.609442 0.535046 0.603715 P\n0.109442 0.964954 0.896285 P\n0.392828 0.834546 0.366087 P\n0.892828 0.665454 0.133913 P\n0.607172 0.165454 0.633913 P\n0.107172 0.334546 0.866087 P\n0.392036 0.162725 0.361108 P\n0.892036 0.337275 0.138892 P\n0.607964 0.837275 0.638892 P\n0.107964 0.662725 0.861108 P\n0.599830 0.132102 0.131328 P\n0.099830 0.367898 0.368672 P\n0.400170 0.867898 0.868672 P\n0.900170 0.632102 0.631328 P\n0.595411 0.467624 0.133970 P\n0.095411 0.032376 0.366030 P\n0.404589 0.532376 0.866030 P\n0.904589 0.967624 0.633970 P\n0.595123 0.797709 0.132103 P\n0.095123 0.702291 0.367897 P\n0.404877 0.202291 0.867897 P\n0.904877 0.297709 0.632103 P\n0.610777 0.863343 0.837757 P\n0.110777 0.636657 0.662243 P\n0.389223 0.136657 0.162243 P\n0.889223 0.363343 0.337757 P\n0.618235 0.521848 0.836712 P\n0.118235 0.978152 0.663288 P\n0.381765 0.478152 0.163288 P\n0.881765 0.021848 0.336712 P\n0.617201 0.192122 0.834833 P\n0.117201 0.307878 0.665167 P\n0.382799 0.807878 0.165167 P\n0.882799 0.692122 0.334833 P\n0.601368 0.765968 0.712160 P\n0.101368 0.734032 0.787840 P\n0.398632 0.234032 0.287840 P\n0.898632 0.265968 0.212160 P\n0.616530 0.437732 0.708369 P\n0.116530 0.062268 0.791631 P\n0.383470 0.562268 0.291631 P\n0.883470 0.937732 0.208369 P\n0.604811 0.096414 0.708148 P\n0.104811 0.403586 0.791852 P\n0.395189 0.903586 0.291852 P\n0.895189 0.596414 0.208148 P\n0.395612 0.722762 0.700371 P\n0.895612 0.777238 0.799629 P\n0.604388 0.277238 0.299629 P\n0.104388 0.222762 0.200371 P\n0.417135 0.379513 0.694478 P\n0.917135 0.120487 0.805522 P\n0.582865 0.620487 0.305522 P\n0.082865 0.879513 0.194478 P\n0.401635 0.050184 0.699461 P\n0.901635 0.449816 0.800539 P\n0.598365 0.949816 0.300539 P\n0.098365 0.550184 0.199461 P\n0.406550 0.654802 0.774590 P\n0.906550 0.845198 0.725410 P\n0.593450 0.345198 0.225410 P\n0.093450 0.154802 0.274590 P\n0.402912 0.318520 0.774284 P\n0.902912 0.181480 0.725716 P\n0.597088 0.681480 0.225716 P\n0.097088 0.818520 0.274284 P\n0.421352 0.989107 0.778769 P\n0.921352 0.510893 0.721231 P\n0.578648 0.010893 0.221231 P\n0.078648 0.489107 0.278769 P\n0.393687 0.756557 0.899681 P\n0.893687 0.743443 0.600319 P\n0.606313 0.243443 0.100319 P\n0.106313 0.256557 0.399681 P\n0.397130 0.423422 0.898691 P\n0.897130 0.076578 0.601309 P\n0.602870 0.576578 0.101309 P\n0.102870 0.923422 0.398691 P\n0.398489 0.094422 0.901315 P\n0.898489 0.405578 0.598685 P\n0.601511 0.905578 0.098685 P\n0.101511 0.594422 0.401315 P\n0.603979 0.751360 0.929424 P\n0.103979 0.748640 0.570576 P\n0.396021 0.248640 0.070576 P\n0.896021 0.251360 0.429424 P\n0.607216 0.427919 0.935203 P\n0.107216 0.072081 0.564797 P\n0.392784 0.572081 0.064797 P\n0.892784 0.927919 0.435203 P\n0.609172 0.096558 0.936570 P\n0.109172 0.403442 0.563430 P\n0.390828 0.903442 0.063430 P\n0.890828 0.596558 0.436570 P\n0.396272 0.975023 0.992496 P\n0.896272 0.524977 0.507504 P\n0.603728 0.024977 0.007504 P\n0.103728 0.475023 0.492496 P\n0.397168 0.639046 0.990394 P\n0.897168 0.860954 0.509606 P\n0.602832 0.360954 0.009606 P\n0.102832 0.139046 0.490394 P\n0.397545 0.310742 0.992524 P\n0.897545 0.189258 0.507476 P\n0.602455 0.689258 0.007476 P\n0.102455 0.810742 0.492524 P\n0.688401 0.377265 0.463232 Th\n0.188401 0.122735 0.036768 Th\n0.311599 0.622735 0.536768 Th\n0.811599 0.877265 0.963232 Th\n0.676998 0.057214 0.468365 Th\n0.176998 0.442786 0.031635 Th\n0.323002 0.942786 0.531635 Th\n0.823002 0.557214 0.968365 Th\n0.676425 0.733531 0.472888 Th\n0.176425 0.766469 0.027112 Th\n0.323575 0.266469 0.527112 Th\n0.823575 0.233531 0.972888 Th\n0.799037 0.137247 0.265062 Th\n0.299037 0.362753 0.234938 Th\n0.200963 0.862753 0.734938 Th\n0.700963 0.637247 0.765062 Th\n0.802696 0.821057 0.273367 Th\n0.302696 0.678943 0.226633 Th\n0.197304 0.178943 0.726633 Th\n0.697304 0.321057 0.773367 Th\n0.785645 0.488686 0.278086 Th\n0.285645 0.011314 0.221914 Th\n0.214355 0.511314 0.721914 Th\n0.714355 0.988686 0.778086 Th\n",
"nsites": 156,
"nelements": 2,
"elements": [
"P",
"Th"
],
"chemical_system": "P-Th",
"density": 5.287843549571522,
"density_atomic": 0.051438894783429584,
"volume": 3032.724568768408,
"volume_molar": 11.707368102201059,
"formula_full": "Th24 P132",
"formula_reduced": "Th2P11",
"formula_anonymous": "A2B11",
"energy": -968.56119814,
"energy_per_atom": -6.208725629102564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.56119814,
"band_gap": 0.3250999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.178000Z",
"spacegroup": 14
},
{
"id": "mp-1207341",
"created_at": "2022-09-04T14:40:12.665547Z",
"structure_string": "Cs1 Mn1 Te2\n1.0\n-2.251640 2.251640 7.524597\n2.251640 -2.251640 7.524597\n2.251640 2.251640 -7.524597\nCs Mn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.750000 0.500000 Mn\n0.342379 0.342379 0.000000 Te\n0.657621 0.657621 0.000000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"Te"
],
"chemical_system": "Cs-Mn-Te",
"density": 4.821190774648329,
"density_atomic": 0.02621312777542694,
"volume": 152.59529630606437,
"volume_molar": 22.973758841725694,
"formula_full": "Cs1 Mn1 Te2",
"formula_reduced": "CsMnTe2",
"formula_anonymous": "ABC2",
"energy": -19.06629729,
"energy_per_atom": -4.7665743225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.22229729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.757000Z",
"spacegroup": 119
},
{
"id": "mp-1227007",
"created_at": "2022-09-04T14:40:12.714819Z",
"structure_string": "Ca1 Zn1 O2\n1.0\n1.784066 -3.090092 0.000000\n1.784066 3.090092 0.000000\n0.000000 0.000000 5.481171\nCa Zn O\n1 1 2\ndirect\n0.333333 0.666667 0.506053 Ca\n0.666667 0.333333 0.991576 Zn\n0.333333 0.666667 0.084348 O\n0.666667 0.333333 0.632023 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"O"
],
"chemical_system": "Ca-O-Zn",
"density": 3.7776460965323317,
"density_atomic": 0.06618724709793737,
"volume": 60.43460296937859,
"volume_molar": 9.098642146407796,
"formula_full": "Ca1 Zn1 O2",
"formula_reduced": "CaZnO2",
"formula_anonymous": "ABC2",
"energy": -22.80573902,
"energy_per_atom": -5.701434755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.43173902,
"band_gap": 1.5973000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.867000Z",
"spacegroup": 156
},
{
"id": "mp-36209",
"created_at": "2022-09-04T14:40:12.729540Z",
"structure_string": "Tm1 Cu1 Se2\n1.0\n2.026934 -3.510753 0.000000\n2.026934 3.510753 0.000000\n0.000000 0.000000 6.376703\nTm Cu Se\n1 1 2\ndirect\n0.000000 0.000000 0.800631 Tm\n0.666667 0.333333 0.183646 Cu\n0.333333 0.666667 0.069910 Se\n0.666667 0.333333 0.566713 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tm",
"density": 7.143204298217571,
"density_atomic": 0.04407516253761146,
"volume": 90.75406123770064,
"volume_molar": 13.663343282877328,
"formula_full": "Tm1 Cu1 Se2",
"formula_reduced": "TmCuSe2",
"formula_anonymous": "ABC2",
"energy": -21.30165537,
"energy_per_atom": -5.3254138425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.35765537,
"band_gap": 1.1554999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.477000Z",
"spacegroup": 156
}
]
}