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&page=16",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=14",
"results": [
{
"id": "mp-5914",
"created_at": "2022-09-04T14:41:29.557699Z",
"structure_string": "Li12 B4 N8\n1.0\n-3.316156 3.316156 5.184703\n3.316156 -3.316156 5.184703\n3.316156 3.316156 -5.184703\nLi B N\n12 4 8\ndirect\n0.626166 0.626166 0.000000 Li\n0.376166 0.876166 0.500000 Li\n0.123834 0.623834 0.500000 Li\n0.373834 0.373834 0.000000 Li\n0.775814 0.775814 0.551628 Li\n0.525814 0.474186 0.500000 Li\n0.974186 0.025814 0.500000 Li\n0.224186 0.224186 0.448372 Li\n0.974186 0.474186 0.948372 Li\n0.224186 0.775814 0.000000 Li\n0.775814 0.224186 0.000000 Li\n0.525814 0.025814 0.051628 Li\n0.852984 0.852984 0.000000 B\n0.602984 0.102984 0.500000 B\n0.897016 0.397016 0.500000 B\n0.147016 0.147016 0.000000 B\n0.051406 0.848371 0.203035 N\n0.598371 0.895337 0.296965 N\n0.598371 0.301406 0.703035 N\n0.698594 0.401629 0.296965 N\n0.104663 0.401629 0.703035 N\n0.151629 0.354663 0.203035 N\n0.151629 0.948594 0.796965 N\n0.645337 0.848371 0.796965 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"B",
"N"
],
"chemical_system": "B-Li-N",
"density": 1.7371880235553512,
"density_atomic": 0.10523433519032001,
"volume": 228.0624470767564,
"volume_molar": 5.72260065985949,
"formula_full": "Li12 B4 N8",
"formula_reduced": "Li3BN2",
"formula_anonymous": "AB2C3",
"energy": -139.34077634000002,
"energy_per_atom": -5.805865680833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.45277634,
"band_gap": 3.417,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.940000Z",
"spacegroup": 141
},
{
"id": "mp-1028072",
"created_at": "2022-09-04T14:41:30.140382Z",
"structure_string": "Ce1 Mg14 Zn1\n1.0\n6.492056 -0.000000 -0.000000\n-3.246028 5.622285 0.000000\n-0.000000 -0.000000 10.235266\nCe Mg Zn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.162487 0.831243 0.125000 Mg\n0.182295 0.841147 0.625000 Mg\n0.668757 0.337513 0.125000 Mg\n0.658853 0.317705 0.625000 Mg\n0.668757 0.831243 0.125000 Mg\n0.658853 0.841147 0.625000 Mg\n0.331790 0.168210 0.363479 Mg\n0.331790 0.168210 0.886521 Mg\n0.331790 0.663582 0.363479 Mg\n0.331790 0.663582 0.886521 Mg\n0.836418 0.168210 0.363479 Mg\n0.836418 0.168210 0.886521 Mg\n0.833333 0.666667 0.383600 Mg\n0.833333 0.666667 0.866400 Mg\n0.166667 0.333333 0.125000 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Zn"
],
"chemical_system": "Ce-Mg-Zn",
"density": 2.4259642819404297,
"density_atomic": 0.042827796926322374,
"volume": 373.58914416086265,
"volume_molar": 14.061290078404044,
"formula_full": "Ce1 Mg14 Zn1",
"formula_reduced": "CeMg14Zn",
"formula_anonymous": "ABC14",
"energy": -29.00439699,
"energy_per_atom": -1.812774811875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.00439699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0956189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.770000Z",
"spacegroup": 187
},
{
"id": "mp-1199474",
"created_at": "2022-09-04T14:41:29.566516Z",
"structure_string": "Cs4 U4 P8 H8 O32\n1.0\n8.538439 0.000000 0.000000\n0.271970 10.803924 0.000000\n1.052008 0.804888 10.825616\nCs U P H O\n4 4 8 8 32\ndirect\n0.832959 0.225451 0.581662 Cs\n0.167041 0.774549 0.418338 Cs\n0.347143 0.731184 0.935126 Cs\n0.652857 0.268816 0.064874 Cs\n0.304095 0.131724 0.698650 U\n0.695905 0.868276 0.301350 U\n0.172264 0.358651 0.194435 U\n0.827736 0.641349 0.805565 U\n0.266089 0.425489 0.504466 P\n0.733911 0.574511 0.495534 P\n0.226731 0.060747 0.041494 P\n0.773269 0.939253 0.958506 P\n0.101405 0.370582 0.872653 P\n0.898595 0.629418 0.127347 P\n0.399599 0.123070 0.368707 P\n0.600401 0.876930 0.631293 P\n0.429265 0.405465 0.481414 H\n0.570735 0.594535 0.518586 H\n0.061855 0.062833 0.065255 H\n0.938145 0.937167 0.934745 H\n0.257675 0.411654 0.862980 H\n0.742325 0.588346 0.137020 H\n0.253681 0.062516 0.381275 H\n0.746319 0.937484 0.618725 H\n0.102133 0.248755 0.808049 O\n0.897867 0.751245 0.191951 O\n0.196389 0.304667 0.571418 O\n0.803611 0.695333 0.428582 O\n0.475640 0.959388 0.697294 O\n0.524360 0.040612 0.302706 O\n0.263566 0.040639 0.903276 O\n0.736434 0.959361 0.096724 O\n0.045015 0.346279 0.011376 O\n0.954985 0.653721 0.988624 O\n0.000090 0.528290 0.188398 O\n0.999910 0.471710 0.811602 O\n0.027200 0.254851 0.275160 O\n0.972800 0.745149 0.724840 O\n0.322698 0.456057 0.107800 O\n0.677302 0.543943 0.892200 O\n0.200610 0.452229 0.378192 O\n0.799390 0.547771 0.621808 O\n0.375939 0.246951 0.292437 O\n0.624061 0.753049 0.707563 O\n0.285053 0.187772 0.074036 O\n0.714947 0.812228 0.925964 O\n0.297019 0.955516 0.121433 O\n0.702981 0.044484 0.878567 O\n0.154499 0.038492 0.644037 O\n0.845501 0.961508 0.355963 O\n0.232283 0.534210 0.584978 O\n0.767717 0.465790 0.415022 O\n0.441403 0.145273 0.499686 O\n0.558597 0.854727 0.500314 O\n0.450305 0.234069 0.744050 O\n0.549695 0.765931 0.255950 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Cs",
"U",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P-U",
"density": 3.743883204076054,
"density_atomic": 0.056075791002227204,
"volume": 998.6484184908921,
"volume_molar": 10.739288117684891,
"formula_full": "Cs4 U4 P8 H8 O32",
"formula_reduced": "CsUP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -411.16408956,
"energy_per_atom": -7.342215885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.18008956,
"band_gap": 0.147,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.551000Z",
"spacegroup": 2
},
{
"id": "mp-11742",
"created_at": "2022-09-04T14:41:29.569726Z",
"structure_string": "Cs1 Nd1 Te2\n1.0\n9.054383 -2.341648 0.000000\n9.054383 2.341648 0.000000\n8.448785 0.000000 4.010386\nCs Nd Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Nd\n0.731596 0.731596 0.731596 Te\n0.268404 0.268404 0.268404 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Nd",
"Te"
],
"chemical_system": "Cs-Nd-Te",
"density": 5.1981359405691965,
"density_atomic": 0.0235214097280368,
"volume": 170.0578343836306,
"volume_molar": 25.60280539997478,
"formula_full": "Cs1 Nd1 Te2",
"formula_reduced": "CsNdTe2",
"formula_anonymous": "ABC2",
"energy": -18.40050287,
"energy_per_atom": -4.6001257175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.55650287,
"band_gap": 1.2919999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.297000Z",
"spacegroup": 166
},
{
"id": "mp-1218450",
"created_at": "2022-09-04T14:41:29.574099Z",
"structure_string": "Sr3 La1 Ni2 O8\n1.0\n2.739463 -6.195419 0.000000\n2.739463 6.195419 0.000000\n0.000000 0.000000 5.480053\nSr La Ni O\n3 1 2 8\ndirect\n0.641369 0.358631 0.000000 Sr\n0.361004 0.638996 0.000000 Sr\n0.858163 0.141837 0.500000 Sr\n0.138682 0.861318 0.500000 La\n0.497187 0.502813 0.500000 Ni\n0.998292 0.001708 0.000000 Ni\n0.248218 0.241908 0.254845 O\n0.758092 0.751782 0.745155 O\n0.248218 0.241908 0.745155 O\n0.758092 0.751782 0.254845 O\n0.841426 0.158574 0.000000 O\n0.332806 0.667194 0.500000 O\n0.658465 0.341535 0.500000 O\n0.159987 0.840013 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Sr",
"density": 5.776988171142233,
"density_atomic": 0.07526224328203673,
"volume": 186.01624652000586,
"volume_molar": 8.001543001359542,
"formula_full": "Sr3 La1 Ni2 O8",
"formula_reduced": "Sr3La(NiO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -95.25869585,
"energy_per_atom": -6.804192560714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.68069585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9982376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.073000Z",
"spacegroup": 38
},
{
"id": "mp-623924",
"created_at": "2022-09-04T14:41:29.575460Z",
"structure_string": "Mn4 C20 Cl4 O20\n1.0\n6.031254 0.000000 0.000000\n0.000000 11.629085 0.000000\n0.000000 0.000000 11.679731\nMn C Cl O\n4 20 4 20\ndirect\n0.949751 0.750000 0.877707 Mn\n0.449751 0.250000 0.622293 Mn\n0.050249 0.250000 0.122293 Mn\n0.550249 0.750000 0.377707 Mn\n0.426455 0.634811 0.281914 C\n0.312058 0.366783 0.534680 C\n0.187942 0.133217 0.034680 C\n0.692886 0.250000 0.528344 C\n0.687942 0.866783 0.465320 C\n0.426455 0.865189 0.281914 C\n0.926455 0.365189 0.218086 C\n0.926455 0.134811 0.218086 C\n0.192886 0.750000 0.971656 C\n0.073545 0.865189 0.781914 C\n0.573545 0.134811 0.718086 C\n0.807114 0.250000 0.028344 C\n0.187942 0.366783 0.034680 C\n0.073545 0.634811 0.781914 C\n0.812058 0.866783 0.965320 C\n0.687942 0.633217 0.465320 C\n0.307114 0.750000 0.471656 C\n0.812058 0.633217 0.965320 C\n0.312058 0.133217 0.534680 C\n0.573545 0.365189 0.718086 C\n0.870583 0.750000 0.254913 Cl\n0.129417 0.250000 0.745087 Cl\n0.629417 0.750000 0.754913 Cl\n0.370583 0.250000 0.245087 Cl\n0.146124 0.563445 0.724714 O\n0.734950 0.559106 0.017476 O\n0.265050 0.440894 0.982524 O\n0.345709 0.750000 0.031743 O\n0.853876 0.063445 0.275286 O\n0.654291 0.250000 0.968257 O\n0.234950 0.059106 0.482524 O\n0.765050 0.940894 0.517476 O\n0.146124 0.936555 0.724714 O\n0.265050 0.059106 0.982524 O\n0.234950 0.440894 0.482524 O\n0.765050 0.559106 0.517476 O\n0.353876 0.563445 0.224714 O\n0.646124 0.063445 0.775286 O\n0.853876 0.436555 0.275286 O\n0.845709 0.250000 0.468257 O\n0.154291 0.750000 0.531743 O\n0.646124 0.436555 0.775286 O\n0.734950 0.940894 0.017476 O\n0.353876 0.936555 0.224714 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mn",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Mn-O",
"density": 1.8684602498114067,
"density_atomic": 0.05859428150970373,
"volume": 819.1925690231525,
"volume_molar": 10.277693667090501,
"formula_full": "Mn4 C20 Cl4 O20",
"formula_reduced": "MnC5ClO5",
"formula_anonymous": "ABC5D5",
"energy": -368.91503304,
"energy_per_atom": -7.685729855000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.04703304,
"band_gap": 2.9387,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.909000Z",
"spacegroup": 62
},
{
"id": "mp-1027921",
"created_at": "2022-09-04T14:41:29.578846Z",
"structure_string": "Mg14 Zr1 Sn1\n1.0\n6.404548 0.054300 0.000000\n-3.155249 5.465051 0.000000\n0.000000 0.000000 10.325617\nMg Zr Sn\n14 1 1\ndirect\n0.166590 0.333294 0.625000 Mg\n0.166400 0.833199 0.625000 Mg\n0.666776 0.331807 0.125000 Mg\n0.666403 0.333388 0.625000 Mg\n0.666776 0.834968 0.125000 Mg\n0.666403 0.833014 0.625000 Mg\n0.333131 0.168634 0.375437 Mg\n0.333131 0.168634 0.874563 Mg\n0.333131 0.664498 0.375437 Mg\n0.333131 0.664498 0.874563 Mg\n0.835536 0.167769 0.374922 Mg\n0.835536 0.167769 0.875078 Mg\n0.832499 0.666250 0.375171 Mg\n0.832499 0.666250 0.874829 Mg\n0.165279 0.332639 0.125000 Zr\n0.166778 0.833388 0.125000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Sn"
],
"chemical_system": "Mg-Sn-Zr",
"density": 2.5156687146678425,
"density_atomic": 0.04405554626427563,
"volume": 363.17788239466915,
"volume_molar": 13.669427054371397,
"formula_full": "Mg14 Zr1 Sn1",
"formula_reduced": "Mg14ZrSn",
"formula_anonymous": "ABC14",
"energy": -35.50874461,
"energy_per_atom": -2.219296538125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.50874461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.096000Z",
"spacegroup": 38
},
{
"id": "mp-777698",
"created_at": "2022-09-04T14:41:29.587698Z",
"structure_string": "V6 O9\n1.0\n-0.000059 3.081763 0.000097\n-6.808631 1.541007 -0.133118\n-1.318705 0.000264 7.506518\nV O\n6 9\ndirect\n0.033344 0.933394 0.815510 V\n0.650580 0.698847 0.495226 V\n0.685359 0.629214 0.132253 V\n0.314646 0.370786 0.867747 V\n0.349424 0.301150 0.504776 V\n0.966628 0.066615 0.184489 V\n0.559820 0.880299 0.668593 O\n0.174941 0.650095 0.963699 O\n0.113246 0.773564 0.291498 O\n0.225529 0.548943 0.629392 O\n0.774471 0.451060 0.370609 O\n0.886755 0.226445 0.708495 O\n0.825067 0.349893 0.036305 O\n0.440203 0.119693 0.331415 O\n0.499986 0.000002 0.999992 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.724242442422593,
"density_atomic": 0.0949086776142264,
"volume": 158.04666524772614,
"volume_molar": 6.345195098469381,
"formula_full": "V6 O9",
"formula_reduced": "V2O3",
"formula_anonymous": "A2B3",
"energy": -135.80225229,
"energy_per_atom": -9.053483486000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.41925229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.823000Z",
"spacegroup": 12
},
{
"id": "mp-1207567",
"created_at": "2022-09-04T14:41:29.591699Z",
"structure_string": "Yb2 Hf2 F14\n1.0\n0.000000 -6.042148 0.000000\n-5.894234 0.000000 1.203822\n-0.258687 0.000000 -8.101519\nYb Hf F\n2 2 14\ndirect\n0.703186 0.685460 0.703152 Yb\n0.203186 0.314540 0.296848 Yb\n0.704133 0.824874 0.235931 Hf\n0.204133 0.175126 0.764069 Hf\n0.947689 0.495607 0.498673 F\n0.447689 0.504393 0.501327 F\n0.427290 0.937657 0.774682 F\n0.927290 0.062343 0.225318 F\n0.956495 0.963860 0.776665 F\n0.456495 0.036140 0.223335 F\n0.976421 0.431411 0.750598 F\n0.476421 0.568589 0.249402 F\n0.704958 0.722236 0.988561 F\n0.204958 0.277764 0.011439 F\n0.703971 0.882182 0.484909 F\n0.203971 0.117818 0.515091 F\n0.452217 0.410427 0.750807 F\n0.952217 0.589573 0.249193 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Yb",
"Hf",
"F"
],
"chemical_system": "F-Hf-Yb",
"density": 5.540915558647973,
"density_atomic": 0.061981815178466675,
"volume": 290.40775827832556,
"volume_molar": 9.715979989711844,
"formula_full": "Yb2 Hf2 F14",
"formula_reduced": "YbHfF7",
"formula_anonymous": "ABC7",
"energy": -119.37708733000002,
"energy_per_atom": -6.632060407222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.90908733,
"band_gap": 1.0973000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.801000Z",
"spacegroup": 4
},
{
"id": "mp-864796",
"created_at": "2022-09-04T14:41:30.209958Z",
"structure_string": "Eu1 Cd1 Hg2\n1.0\n0.000000 3.738329 3.738329\n3.738329 0.000000 3.738329\n3.738329 3.738329 0.000000\nEu Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Cd",
"Hg"
],
"chemical_system": "Cd-Eu-Hg",
"density": 10.577194558149335,
"density_atomic": 0.038282248347375494,
"volume": 104.48707097095635,
"volume_molar": 15.730896224680228,
"formula_full": "Eu1 Cd1 Hg2",
"formula_reduced": "EuCdHg2",
"formula_anonymous": "ABC2",
"energy": -13.38962193,
"energy_per_atom": -3.3474054825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.38962193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1090171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.531000Z",
"spacegroup": 225
},
{
"id": "mp-1199242",
"created_at": "2022-09-04T14:41:29.593866Z",
"structure_string": "Pb4 I8 O24\n1.0\n7.069738 0.000000 0.000000\n3.210890 6.449624 0.000000\n0.857566 0.747573 13.330685\nPb I O\n4 8 24\ndirect\n0.973605 0.850176 0.869168 Pb\n0.026395 0.149824 0.130832 Pb\n0.963505 0.327781 0.628444 Pb\n0.036495 0.672219 0.371556 Pb\n0.658636 0.956046 0.616151 I\n0.341364 0.043954 0.383849 I\n0.333207 0.606544 0.615951 I\n0.666793 0.393456 0.384049 I\n0.327998 0.145226 0.873728 I\n0.672002 0.854774 0.126272 I\n0.675470 0.494634 0.883355 I\n0.324530 0.505366 0.116645 I\n0.903081 0.931197 0.669525 O\n0.096919 0.068803 0.330475 O\n0.736678 0.942147 0.481798 O\n0.263322 0.057853 0.518202 O\n0.674356 0.695369 0.647362 O\n0.325644 0.304631 0.352638 O\n0.576796 0.365969 0.591136 O\n0.423204 0.634031 0.408864 O\n0.297812 0.556315 0.749381 O\n0.702188 0.443685 0.250619 O\n0.144987 0.531078 0.561340 O\n0.855013 0.468922 0.438660 O\n0.581270 0.908967 0.890576 O\n0.418730 0.091033 0.109424 O\n0.272768 0.092877 0.750095 O\n0.727232 0.907123 0.249905 O\n0.157712 0.054470 0.950031 O\n0.842288 0.945530 0.049969 O\n0.926514 0.498212 0.838160 O\n0.073486 0.501788 0.161840 O\n0.723360 0.452004 0.018987 O\n0.276640 0.547996 0.981013 O\n0.726234 0.239159 0.841709 O\n0.273766 0.760841 0.158291 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pb",
"I",
"O"
],
"chemical_system": "I-O-Pb",
"density": 6.086649098511953,
"density_atomic": 0.05922598852745262,
"volume": 607.8412685896018,
"volume_molar": 10.168071331065413,
"formula_full": "Pb4 I8 O24",
"formula_reduced": "Pb(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -183.48611138,
"energy_per_atom": -5.096836427222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.99811138,
"band_gap": 3.0485,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.246000Z",
"spacegroup": 2
},
{
"id": "mp-753754",
"created_at": "2022-09-04T14:41:29.079558Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.125583 0.000004 0.064180\n0.000007 10.384159 -0.000002\n0.061655 -0.000001 6.834449\nLi V Si O\n4 4 4 16\ndirect\n0.192712 0.149136 0.505236 Li\n0.307287 0.649136 0.994761 Li\n0.692696 0.350852 0.005265 Li\n0.807301 0.850852 0.494735 Li\n0.686666 0.332122 0.509958 V\n0.813330 0.832116 0.990051 V\n0.186738 0.167886 0.009920 V\n0.313267 0.667886 0.490079 V\n0.188944 0.407339 0.260700 Si\n0.311056 0.907338 0.239301 Si\n0.689005 0.092665 0.760676 Si\n0.810995 0.592665 0.739325 Si\n0.126899 0.622261 0.731577 O\n0.373101 0.122261 0.768420 O\n0.626952 0.877730 0.231548 O\n0.873048 0.377732 0.268451 O\n0.179908 0.834298 0.050555 O\n0.320094 0.334298 0.449443 O\n0.679856 0.665698 0.550575 O\n0.820146 0.165697 0.949427 O\n0.190767 0.841754 0.441701 O\n0.309230 0.341756 0.058297 O\n0.690749 0.658259 0.941725 O\n0.809253 0.158257 0.558276 O\n0.248332 0.062398 0.238149 O\n0.251670 0.562399 0.261849 O\n0.748281 0.437603 0.738189 O\n0.751718 0.937603 0.761810 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.738619470860216,
"density_atomic": 0.07698196361770594,
"volume": 363.72156131335635,
"volume_molar": 7.822794427414294,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.48226346,
"energy_per_atom": -7.945795123571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.69026346,
"band_gap": 2.3414,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.491000Z",
"spacegroup": 14
}
]
}