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=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=49",
"results": [
{
"id": "mp-1234260",
"created_at": "2022-09-04T14:39:33.344922Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.606677 -0.145588 -0.180417\n4.398698 -7.585270 -0.004530\n4.463541 -2.506291 -7.156266\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.254734 0.628456 0.244791 Mg\n0.045705 0.652017 0.655571 Mn\n0.458994 0.860065 0.838925 Mn\n0.936621 0.351164 0.351732 Mn\n0.566333 0.137165 0.151206 V\n0.996238 0.007032 0.992676 Cr\n0.504591 0.495537 0.504670 Cr\n0.254952 0.239981 0.549025 P\n0.249577 0.954516 0.248884 P\n0.239861 0.540386 0.960099 P\n0.724650 0.448883 0.069188 P\n0.756099 0.060347 0.747571 P\n0.777344 0.741503 0.426077 P\n0.063545 0.104853 0.322229 O\n0.051148 0.495737 0.096330 O\n0.081284 0.321450 0.495049 O\n0.211723 0.102653 0.756309 O\n0.440956 0.142305 0.411042 O\n0.298462 0.407989 0.529848 O\n0.212857 0.925486 0.106666 O\n0.289433 0.744956 0.392340 O\n0.525592 0.592244 0.055008 O\n0.295002 0.555643 0.754348 O\n0.767014 0.245910 0.078386 O\n0.569422 0.029061 0.818305 O\n0.431677 0.996362 0.174925 O\n0.199229 0.735784 0.970242 O\n0.702110 0.425683 0.267686 O\n0.402491 0.392793 0.034580 O\n0.727848 0.262747 0.590527 O\n0.778950 0.086653 0.900333 O\n0.732689 0.591381 0.419082 O\n0.619185 0.796517 0.597612 O\n0.787709 0.901967 0.230002 O\n0.980498 0.675346 0.427683 O\n0.888731 0.510505 0.902208 O\n0.942365 0.910354 0.678844 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.3105590417165884,
"density_atomic": 0.08071686999888757,
"volume": 458.39240298230015,
"volume_molar": 7.46082047047042,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.60612912,
"energy_per_atom": -8.17854403027027,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.41612912,
"band_gap": 0.5122,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.237000Z",
"spacegroup": 1
},
{
"id": "mp-1294540",
"created_at": "2022-09-04T14:39:33.352021Z",
"structure_string": "Na8 Co4 O12\n1.0\n-5.414448 0.047314 0.056847\n0.856532 -4.633852 5.412827\n0.773373 4.478275 5.293036\nNa Co O\n8 4 12\ndirect\n0.252708 0.747512 0.751592 Na\n0.751279 0.250941 0.250360 Na\n0.005866 0.999284 0.998042 Na\n0.495946 0.499214 0.501505 Na\n0.247141 0.086195 0.404367 Na\n0.742272 0.587431 0.903513 Na\n0.251798 0.412886 0.097496 Na\n0.754958 0.913694 0.592902 Na\n0.523113 0.840767 0.174779 Co\n0.983528 0.670087 0.327839 Co\n0.998760 0.327575 0.668858 Co\n0.490052 0.162665 0.833479 Co\n0.590322 0.898010 0.908246 O\n0.084917 0.388236 0.412744 O\n0.910322 0.622020 0.583382 O\n0.416741 0.107275 0.094904 O\n0.384609 0.802955 0.402017 O\n0.838694 0.286787 0.901711 O\n0.330701 0.402128 0.789771 O\n0.866938 0.921119 0.290195 O\n0.100638 0.692234 0.096694 O\n0.660897 0.211742 0.593093 O\n0.189059 0.074100 0.718444 O\n0.628742 0.595142 0.204067 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.8405975920871365,
"density_atomic": 0.0907532984264329,
"volume": 264.4531980229353,
"volume_molar": 6.635726595526125,
"formula_full": "Na8 Co4 O12",
"formula_reduced": "Na2CoO3",
"formula_anonymous": "AB2C3",
"energy": -133.45702171,
"energy_per_atom": -5.560709237916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.66102171,
"band_gap": 0.4952999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.137000Z",
"spacegroup": 1
},
{
"id": "mp-1211342",
"created_at": "2022-09-04T14:39:33.354663Z",
"structure_string": "K1 Sc1 S2 O8\n1.0\n4.259257 2.684489 -0.309754\n4.259257 -2.684489 -0.309754\n0.070408 0.000000 -8.182483\nK Sc S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.369470 0.369470 0.797522 S\n0.630530 0.630530 0.202478 S\n0.313532 0.313532 0.633802 O\n0.686468 0.686468 0.366198 O\n0.695409 0.243498 0.819661 O\n0.304591 0.756502 0.180339 O\n0.756502 0.304591 0.180339 O\n0.243498 0.695409 0.819661 O\n0.240150 0.240150 0.931097 O\n0.759850 0.759850 0.068903 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Sc",
"S",
"O"
],
"chemical_system": "K-O-S-Sc",
"density": 2.452458533474597,
"density_atomic": 0.06417154875433394,
"volume": 186.99875930903974,
"volume_molar": 9.38444042086998,
"formula_full": "K1 Sc1 S2 O8",
"formula_reduced": "KSc(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -85.43155766999999,
"energy_per_atom": -7.119296472499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.93555767,
"band_gap": 4.2783,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.212000Z",
"spacegroup": 12
},
{
"id": "mp-1019581",
"created_at": "2022-09-04T14:39:33.344186Z",
"structure_string": "Ca4 S12 O40\n1.0\n9.209994 0.000000 0.000000\n0.000000 8.617530 0.000000\n0.000000 8.352521 10.253194\nCa S O\n4 12 40\ndirect\n0.225518 0.225913 0.476552 Ca\n0.274482 0.225913 0.976552 Ca\n0.774482 0.774087 0.523448 Ca\n0.725518 0.774087 0.023448 Ca\n0.833260 0.350768 0.499157 S\n0.666740 0.350768 0.999157 S\n0.166740 0.649232 0.500843 S\n0.333260 0.649232 0.000843 S\n0.923375 0.944202 0.712456 S\n0.576625 0.944202 0.212456 S\n0.076625 0.055798 0.287544 S\n0.423375 0.055798 0.787544 S\n0.613647 0.295004 0.361159 S\n0.886353 0.295004 0.861159 S\n0.386353 0.704996 0.638841 S\n0.113647 0.704996 0.138841 S\n0.073902 0.997551 0.672322 O\n0.426098 0.997551 0.172322 O\n0.926098 0.002449 0.327678 O\n0.573902 0.002449 0.827678 O\n0.934615 0.320479 0.430411 O\n0.565385 0.320479 0.930411 O\n0.065385 0.679521 0.569589 O\n0.434615 0.679521 0.069589 O\n0.838475 0.530345 0.484565 O\n0.661525 0.530345 0.984565 O\n0.161525 0.469655 0.515435 O\n0.338475 0.469655 0.015435 O\n0.894212 0.839437 0.848531 O\n0.605788 0.839437 0.348531 O\n0.105788 0.160563 0.151469 O\n0.394212 0.160563 0.651469 O\n0.671531 0.332297 0.469909 O\n0.828469 0.332297 0.969909 O\n0.328469 0.667703 0.530091 O\n0.171531 0.667703 0.030091 O\n0.844384 0.173333 0.650667 O\n0.655616 0.173333 0.150667 O\n0.155616 0.826667 0.349333 O\n0.344384 0.826667 0.849333 O\n0.843680 0.876680 0.652111 O\n0.656320 0.876680 0.152111 O\n0.156320 0.123320 0.347889 O\n0.343680 0.123320 0.847889 O\n0.460316 0.323853 0.367250 O\n0.039684 0.323853 0.867250 O\n0.539684 0.676147 0.632750 O\n0.960316 0.676147 0.132750 O\n0.685796 0.450863 0.240474 O\n0.814204 0.450863 0.740474 O\n0.314204 0.549137 0.759526 O\n0.185796 0.549137 0.259526 O\n0.658696 0.093359 0.421534 O\n0.841304 0.093359 0.921534 O\n0.341304 0.906641 0.578466 O\n0.158696 0.906641 0.078466 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"S",
"O"
],
"chemical_system": "Ca-O-S",
"density": 2.418193462179112,
"density_atomic": 0.06881556834497825,
"volume": 813.769345321211,
"volume_molar": 8.751131328031034,
"formula_full": "Ca4 S12 O40",
"formula_reduced": "CaS3O10",
"formula_anonymous": "AB3C10",
"energy": -372.45963343,
"energy_per_atom": -6.651064882678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.97963343,
"band_gap": 4.7835,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.202000Z",
"spacegroup": 14
},
{
"id": "mp-8842",
"created_at": "2022-09-04T14:39:33.384340Z",
"structure_string": "Ca4 Si4 Pd4\n1.0\n5.768656 0.000000 0.000000\n0.000000 5.912847 0.000000\n0.000000 3.443889 7.002878\nCa Si Pd\n4 4 4\ndirect\n0.873284 0.797308 0.884017 Ca\n0.626716 0.797308 0.384017 Ca\n0.126716 0.202692 0.115983 Ca\n0.373284 0.202692 0.615983 Ca\n0.382875 0.784496 0.044591 Si\n0.617125 0.215504 0.955409 Si\n0.882875 0.215504 0.455409 Si\n0.117125 0.784496 0.544591 Si\n0.388173 0.613166 0.810214 Pd\n0.611827 0.386834 0.189786 Pd\n0.111827 0.613166 0.310214 Pd\n0.888173 0.386834 0.689786 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Pd"
],
"chemical_system": "Ca-Pd-Si",
"density": 4.854722845627816,
"density_atomic": 0.05023812273885287,
"volume": 238.86242848639543,
"volume_molar": 11.987193055170893,
"formula_full": "Ca4 Si4 Pd4",
"formula_reduced": "CaSiPd",
"formula_anonymous": "ABC",
"energy": -59.58932854,
"energy_per_atom": -4.965777378333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.87332854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.023000Z",
"spacegroup": 14
},
{
"id": "mp-1194560",
"created_at": "2022-09-04T14:39:33.405141Z",
"structure_string": "Rb8 Cd4 P8 O28\n1.0\n10.064263 0.000000 0.000000\n0.000000 5.478225 0.000000\n0.000000 0.606540 15.905015\nRb Cd P O\n8 4 8 28\ndirect\n0.154862 0.222503 0.924269 Rb\n0.654862 0.777497 0.575731 Rb\n0.845138 0.777497 0.075731 Rb\n0.345138 0.222503 0.424269 Rb\n0.021725 0.239297 0.610563 Rb\n0.521725 0.760703 0.889437 Rb\n0.978275 0.760703 0.389437 Rb\n0.478275 0.239297 0.110563 Rb\n0.387457 0.242146 0.686583 Cd\n0.887457 0.757854 0.813417 Cd\n0.612543 0.757854 0.313417 Cd\n0.112543 0.242146 0.186583 Cd\n0.226331 0.744846 0.770492 P\n0.726331 0.255154 0.729508 P\n0.773669 0.255154 0.229508 P\n0.273669 0.744846 0.270492 P\n0.256845 0.744751 0.586108 P\n0.756845 0.255249 0.913892 P\n0.743155 0.255249 0.413892 P\n0.243155 0.744751 0.086108 P\n0.297756 0.474433 0.581024 O\n0.797756 0.525567 0.918976 O\n0.702244 0.525567 0.418976 O\n0.202244 0.474433 0.081024 O\n0.376015 0.916177 0.597032 O\n0.876015 0.083823 0.902968 O\n0.623985 0.083823 0.402968 O\n0.123985 0.916177 0.097032 O\n0.296068 0.989738 0.784758 O\n0.796068 0.010262 0.715242 O\n0.703932 0.010262 0.215242 O\n0.203932 0.989738 0.284758 O\n0.166246 0.757227 0.674441 O\n0.666246 0.242773 0.825559 O\n0.833754 0.242773 0.325559 O\n0.333754 0.757227 0.174441 O\n0.322219 0.528119 0.780358 O\n0.822219 0.471881 0.719642 O\n0.677781 0.471881 0.219642 O\n0.177781 0.528119 0.280358 O\n0.104240 0.712735 0.827544 O\n0.604240 0.287265 0.672456 O\n0.895760 0.287265 0.172456 O\n0.395760 0.712735 0.327544 O\n0.158921 0.825568 0.518125 O\n0.658921 0.174432 0.981875 O\n0.841079 0.174432 0.481875 O\n0.341079 0.825568 0.018125 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-Rb",
"density": 3.463736093725743,
"density_atomic": 0.05473754454065105,
"volume": 876.9118235538061,
"volume_molar": 11.001846740727718,
"formula_full": "Rb8 Cd4 P8 O28",
"formula_reduced": "Rb2CdP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -315.17802139,
"energy_per_atom": -6.566208778958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.94202139,
"band_gap": 3.4851,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.394000Z",
"spacegroup": 14
},
{
"id": "mp-1188125",
"created_at": "2022-09-04T14:39:33.405627Z",
"structure_string": "Sm12 Ru4\n1.0\n6.457128 0.000000 0.000000\n0.000000 7.393872 0.000000\n0.000000 0.000000 9.483802\nSm Ru\n12 4\ndirect\n0.328179 0.676882 0.067061 Sm\n0.171821 0.176882 0.432939 Sm\n0.671821 0.323118 0.567061 Sm\n0.828179 0.823118 0.932939 Sm\n0.671821 0.323118 0.932939 Sm\n0.828179 0.823118 0.567061 Sm\n0.328179 0.676882 0.432939 Sm\n0.171821 0.176882 0.067061 Sm\n0.860931 0.541077 0.250000 Sm\n0.639069 0.041077 0.250000 Sm\n0.139069 0.458923 0.750000 Sm\n0.360931 0.958923 0.750000 Sm\n0.046030 0.885457 0.250000 Ru\n0.453970 0.385457 0.250000 Ru\n0.953970 0.114543 0.750000 Ru\n0.546030 0.614543 0.750000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sm",
"Ru"
],
"chemical_system": "Ru-Sm",
"density": 8.09976396828784,
"density_atomic": 0.0353367155712485,
"volume": 452.7868462404101,
"volume_molar": 17.042163264601417,
"formula_full": "Sm12 Ru4",
"formula_reduced": "Sm3Ru",
"formula_anonymous": "AB3",
"energy": -97.53516503,
"energy_per_atom": -6.095947814375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.53516503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.287000Z",
"spacegroup": 62
},
{
"id": "mp-1222980",
"created_at": "2022-09-04T14:39:33.412625Z",
"structure_string": "Lu6 Ga6 Ni12\n1.0\n2.545968 -4.409746 0.000000\n2.545968 4.409746 0.000000\n0.000000 0.000000 16.097116\nLu Ga Ni\n6 6 12\ndirect\n0.333333 0.666667 0.966309 Lu\n0.666667 0.333333 0.033691 Lu\n0.666667 0.333333 0.460659 Lu\n0.333333 0.666667 0.539341 Lu\n0.333333 0.666667 0.742652 Lu\n0.666667 0.333333 0.257348 Lu\n0.832617 0.167383 0.869652 Ga\n0.832617 0.665234 0.869652 Ga\n0.334766 0.167383 0.869652 Ga\n0.167383 0.832617 0.130348 Ga\n0.167383 0.334766 0.130348 Ga\n0.665234 0.832617 0.130348 Ga\n0.333333 0.666667 0.254329 Ni\n0.666667 0.333333 0.745671 Ni\n0.000000 0.000000 0.252888 Ni\n0.000000 0.000000 0.747112 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.167655 0.832345 0.376050 Ni\n0.167655 0.335309 0.376050 Ni\n0.664691 0.832345 0.376050 Ni\n0.832345 0.167655 0.623950 Ni\n0.832345 0.664691 0.623950 Ni\n0.335309 0.167655 0.623950 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Ni"
],
"chemical_system": "Ga-Lu-Ni",
"density": 9.980595650860407,
"density_atomic": 0.06639978247586814,
"volume": 361.4469672204482,
"volume_molar": 9.069518807819353,
"formula_full": "Lu6 Ga6 Ni12",
"formula_reduced": "LuGaNi2",
"formula_anonymous": "ABC2",
"energy": -125.74799035,
"energy_per_atom": -5.239499597916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.74799035,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0480658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.054000Z",
"spacegroup": 164
},
{
"id": "mp-1202257",
"created_at": "2022-09-04T14:39:33.416692Z",
"structure_string": "Fe2 B4 P4 H6 O24\n1.0\n3.302079 8.462941 0.000000\n-3.302079 8.462941 0.000000\n0.000000 1.313779 6.762059\nFe B P H O\n2 4 4 6 24\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.165557 0.650894 0.155230 B\n0.349106 0.834443 0.344770 B\n0.834443 0.349106 0.844770 B\n0.650894 0.165556 0.655230 B\n0.769827 0.512554 0.178620 P\n0.487446 0.230173 0.321380 P\n0.230173 0.487446 0.821380 P\n0.512554 0.769827 0.678620 P\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.848227 0.822772 0.236425 H\n0.177228 0.151773 0.263575 H\n0.151773 0.177228 0.763575 H\n0.822772 0.848227 0.736425 H\n0.113544 0.860409 0.151368 O\n0.139591 0.886456 0.348632 O\n0.886456 0.139591 0.848632 O\n0.860409 0.113544 0.651368 O\n0.381603 0.454784 0.216059 O\n0.545216 0.618397 0.283941 O\n0.618397 0.545216 0.783941 O\n0.454784 0.381603 0.716059 O\n0.998757 0.681597 0.276051 O\n0.318403 0.001242 0.223949 O\n0.001243 0.318403 0.723949 O\n0.681597 0.998757 0.776051 O\n0.744430 0.682896 0.046702 O\n0.317104 0.255570 0.453298 O\n0.255570 0.317104 0.953298 O\n0.682896 0.744430 0.546702 O\n0.944474 0.387620 0.325903 O\n0.612380 0.055526 0.174097 O\n0.055526 0.612380 0.674097 O\n0.387620 0.944474 0.825903 O\n0.850838 0.331407 0.056622 O\n0.668593 0.149162 0.443378 O\n0.149162 0.668593 0.943378 O\n0.331407 0.850838 0.556622 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Fe-H-O-P",
"density": 2.938786822232392,
"density_atomic": 0.10583815670727448,
"volume": 377.93553142305166,
"volume_molar": 5.689952421087551,
"formula_full": "Fe2 B4 P4 H6 O24",
"formula_reduced": "FeB2P2(HO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -288.82167062,
"energy_per_atom": -7.2205417655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.82167062,
"band_gap": 2.3365,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0013822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.756000Z",
"spacegroup": 15
},
{
"id": "mp-20184",
"created_at": "2022-09-04T14:39:33.363265Z",
"structure_string": "U4 Si4 Rh4\n1.0\n3.837443 0.000000 0.000000\n0.000000 7.110338 0.000000\n0.000000 0.000000 7.452034\nU Si Rh\n4 4 4\ndirect\n0.750000 0.632196 0.498484 U\n0.250000 0.367804 0.501516 U\n0.750000 0.867804 0.998484 U\n0.250000 0.132196 0.001516 U\n0.750000 0.127997 0.699483 Si\n0.250000 0.872003 0.300517 Si\n0.750000 0.372003 0.199483 Si\n0.250000 0.627997 0.800517 Si\n0.250000 0.568609 0.130667 Rh\n0.750000 0.431391 0.869333 Rh\n0.250000 0.931391 0.630667 Rh\n0.750000 0.068609 0.369333 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-U",
"density": 12.054574240236478,
"density_atomic": 0.059016606639187445,
"volume": 203.33259879486047,
"volume_molar": 10.2041460919938,
"formula_full": "U4 Si4 Rh4",
"formula_reduced": "USiRh",
"formula_anonymous": "ABC",
"energy": -104.59971825,
"energy_per_atom": -8.716643187499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.88371825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4500432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.899000Z",
"spacegroup": 62
},
{
"id": "mp-1214869",
"created_at": "2022-09-04T14:39:33.377207Z",
"structure_string": "Al2 Cu1 Mo1\n1.0\n-1.925760 1.925760 3.915921\n1.925760 -1.925760 3.915921\n1.925760 1.925760 -3.915921\nAl Cu Mo\n2 1 1\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Cu",
"Mo"
],
"chemical_system": "Al-Cu-Mo",
"density": 6.101619797630046,
"density_atomic": 0.06885916543663384,
"volume": 58.08958000922787,
"volume_molar": 8.745590687621307,
"formula_full": "Al2 Cu1 Mo1",
"formula_reduced": "Al2CuMo",
"formula_anonymous": "ABC2",
"energy": -22.89081939,
"energy_per_atom": -5.7227048475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.89081939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.791000Z",
"spacegroup": 139
},
{
"id": "mp-1204600",
"created_at": "2022-09-04T14:39:31.551996Z",
"structure_string": "K6 Ti8 Ge6 O40\n1.0\n11.209102 0.000000 0.000000\n0.000000 11.209102 0.000000\n0.000000 0.000000 7.949197\nK Ti Ge O\n6 8 6 40\ndirect\n0.264876 0.764876 0.500000 K\n0.235124 0.264876 0.500000 K\n0.735124 0.235124 0.500000 K\n0.764876 0.735124 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.509167 0.644957 0.855091 Ti\n0.990833 0.144957 0.855091 Ti\n0.490833 0.355043 0.855091 Ti\n0.009167 0.855043 0.855091 Ti\n0.644957 0.490833 0.144909 Ti\n0.855043 0.990833 0.144909 Ti\n0.355043 0.509167 0.144909 Ti\n0.144957 0.009167 0.144909 Ti\n0.269923 0.769923 0.000000 Ge\n0.230077 0.269923 0.000000 Ge\n0.730077 0.230077 0.000000 Ge\n0.769923 0.730077 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.260864 0.650755 0.143990 O\n0.239136 0.150755 0.143990 O\n0.739136 0.349245 0.143990 O\n0.760864 0.849245 0.143990 O\n0.650755 0.739136 0.856010 O\n0.849245 0.239136 0.856010 O\n0.349245 0.260864 0.856010 O\n0.150755 0.760864 0.856010 O\n0.400843 0.771163 0.876796 O\n0.099157 0.271163 0.876796 O\n0.599157 0.228837 0.876796 O\n0.900843 0.728837 0.876796 O\n0.771163 0.599157 0.123204 O\n0.728837 0.099157 0.123204 O\n0.228837 0.400843 0.123204 O\n0.271163 0.900843 0.123204 O\n0.513291 0.613981 0.111649 O\n0.986709 0.113981 0.111649 O\n0.486709 0.386019 0.111649 O\n0.013291 0.886019 0.111649 O\n0.613981 0.486709 0.888351 O\n0.886019 0.986709 0.888351 O\n0.386019 0.513291 0.888351 O\n0.113981 0.013291 0.888351 O\n0.496160 0.368031 0.619693 O\n0.003840 0.868031 0.619693 O\n0.503840 0.631969 0.619693 O\n0.996160 0.131969 0.619693 O\n0.368031 0.503840 0.380307 O\n0.131969 0.003840 0.380307 O\n0.631969 0.496160 0.380307 O\n0.868031 0.996160 0.380307 O\n0.552526 0.802453 0.239905 O\n0.947474 0.302453 0.239905 O\n0.447474 0.197547 0.239905 O\n0.052526 0.697547 0.239905 O\n0.802453 0.447474 0.760095 O\n0.697547 0.947474 0.760095 O\n0.197547 0.552526 0.760095 O\n0.302453 0.052526 0.760095 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Ti",
"Ge",
"O"
],
"chemical_system": "Ge-K-O-Ti",
"density": 2.81532686281673,
"density_atomic": 0.060073972044452924,
"volume": 998.7686506828917,
"volume_molar": 10.024542335146073,
"formula_full": "K6 Ti8 Ge6 O40",
"formula_reduced": "K3Ti4Ge3O20",
"formula_anonymous": "A3B3C4D20",
"energy": -423.00761699,
"energy_per_atom": -7.0501269498333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.52761699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9919557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.613000Z",
"spacegroup": 117
}
]
}