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=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12192",
"results": [
{
"id": "mp-1104372",
"created_at": "2022-09-04T14:43:53.926850Z",
"structure_string": "Nb6 Zn7\n1.0\n-2.549212 -4.415364 0.000000\n-5.098424 0.000000 0.000000\n-2.549212 -1.471788 -9.171771\nNb Zn\n6 7\ndirect\n0.835512 0.835512 0.493465 Nb\n0.164488 0.164488 0.506535 Nb\n0.649992 0.649992 0.050023 Nb\n0.350008 0.350008 0.949977 Nb\n0.544871 0.544871 0.365387 Nb\n0.455129 0.455129 0.634613 Nb\n0.000000 0.000000 0.000000 Zn\n0.906587 0.906587 0.772638 Zn\n0.414187 0.906587 0.772638 Zn\n0.906587 0.414187 0.772638 Zn\n0.093413 0.093413 0.227362 Zn\n0.585813 0.093413 0.227362 Zn\n0.093413 0.585813 0.227362 Zn\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Nb",
"Zn"
],
"chemical_system": "Nb-Zn",
"density": 8.165604971679388,
"density_atomic": 0.06296332977252185,
"volume": 206.46938538618073,
"volume_molar": 9.564520780202056,
"formula_full": "Nb6 Zn7",
"formula_reduced": "Nb6Zn7",
"formula_anonymous": "A6B7",
"energy": -71.20882351,
"energy_per_atom": -5.4776018084615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.20882351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.733000Z",
"spacegroup": 166
},
{
"id": "mp-1201490",
"created_at": "2022-09-04T14:43:53.943399Z",
"structure_string": "Rb7 Gd1 Fe6 P8 O34\n1.0\n9.393669 0.000000 0.000000\n-4.430591 8.981062 0.000000\n-0.922313 -0.610228 10.018297\nRb Gd Fe P O\n7 1 6 8 34\ndirect\n0.071608 0.206953 0.341389 Rb\n0.928392 0.793047 0.658611 Rb\n0.625623 0.974350 0.374486 Rb\n0.374377 0.025650 0.625514 Rb\n0.678159 0.439583 0.906364 Rb\n0.321841 0.560417 0.093636 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Gd\n0.156800 0.107667 0.965998 Fe\n0.843200 0.892333 0.034002 Fe\n0.837908 0.098092 0.757299 Fe\n0.162092 0.901908 0.242701 Fe\n0.842639 0.422433 0.274172 Fe\n0.157361 0.577567 0.725828 Fe\n0.787960 0.331380 0.572171 P\n0.212040 0.668620 0.427829 P\n0.192043 0.264005 0.692125 P\n0.807957 0.735995 0.307875 P\n0.911491 0.233257 0.039500 P\n0.088509 0.766743 0.960500 P\n0.560522 0.757053 0.783891 P\n0.439478 0.242947 0.216109 P\n0.371884 0.219713 0.064746 O\n0.628116 0.780287 0.935254 O\n0.833465 0.306820 0.431631 O\n0.166535 0.693180 0.568369 O\n0.014419 0.155284 0.641715 O\n0.985581 0.844716 0.358285 O\n0.178751 0.912378 0.889306 O\n0.821249 0.087622 0.110694 O\n0.259175 0.194774 0.803335 O\n0.740825 0.805226 0.196665 O\n0.936405 0.006770 0.876737 O\n0.063595 0.993230 0.123263 O\n0.209051 0.415251 0.748165 O\n0.790949 0.584749 0.251835 O\n0.087718 0.269764 0.029824 O\n0.912282 0.730236 0.970176 O\n0.616364 0.274421 0.213791 O\n0.383636 0.725579 0.786209 O\n0.292012 0.288733 0.573227 O\n0.707988 0.711267 0.426773 O\n0.718622 0.173954 0.632246 O\n0.281378 0.826046 0.367754 O\n0.655627 0.383620 0.558046 O\n0.344373 0.616380 0.441954 O\n0.815913 0.219747 0.899627 O\n0.184087 0.780253 0.100373 O\n0.911443 0.368028 0.118074 O\n0.088557 0.631972 0.881926 O\n0.578255 0.628609 0.711676 O\n0.421745 0.371391 0.288324 O\n0.645699 0.903643 0.710698 O\n0.354301 0.096357 0.289302 O\n0.930372 0.445558 0.663846 O\n0.069628 0.554442 0.336154 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Rb",
"Gd",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Gd-O-P-Rb",
"density": 3.6982470885454495,
"density_atomic": 0.06625690982878342,
"volume": 845.1948656330544,
"volume_molar": 9.089075804413465,
"formula_full": "Rb7 Gd1 Fe6 P8 O34",
"formula_reduced": "Rb7GdFe6(P4O17)2",
"formula_anonymous": "AB6C7D8E34",
"energy": -425.14536707,
"energy_per_atom": -7.591881554821429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.25136707,
"band_gap": 2.4818,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9784016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.244000Z",
"spacegroup": 2
},
{
"id": "mp-1094551",
"created_at": "2022-09-04T14:43:53.956955Z",
"structure_string": "Mg3 Sb1\n1.0\n-2.201685 2.201685 4.766767\n2.201685 -2.201685 4.766767\n2.201685 2.201685 -4.766767\nMg Sb\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 3.4975585886285105,
"density_atomic": 0.04327785312823254,
"volume": 92.42602649784813,
"volume_molar": 13.915063536438282,
"formula_full": "Mg3 Sb1",
"formula_reduced": "Mg3Sb",
"formula_anonymous": "AB3",
"energy": -9.65717572,
"energy_per_atom": -2.41429393,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.46517572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.183000Z",
"spacegroup": 139
},
{
"id": "mp-1177695",
"created_at": "2022-09-04T14:43:53.971689Z",
"structure_string": "Li6 Cu2 S4\n1.0\n-2.845899 3.026499 5.598237\n2.845899 -3.026499 5.598237\n2.845899 3.026499 -5.598237\nLi Cu S\n6 2 4\ndirect\n0.982533 0.232533 0.750000 Li\n0.482533 0.232533 0.250000 Li\n0.750000 0.500000 0.250000 Li\n0.250000 0.500000 0.750000 Li\n0.517467 0.767467 0.750000 Li\n0.017467 0.767467 0.250000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.865766 0.141005 0.275239 S\n0.365766 0.590528 0.224761 S\n0.634234 0.409472 0.775239 S\n0.134234 0.858995 0.724761 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 2.557003560876334,
"density_atomic": 0.06221712754728295,
"volume": 192.87293504317438,
"volume_molar": 9.679233030202774,
"formula_full": "Li6 Cu2 S4",
"formula_reduced": "Li3CuS2",
"formula_anonymous": "AB2C3",
"energy": -50.7295134,
"energy_per_atom": -4.2274594500000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.7175134,
"band_gap": 2.0335000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.687000Z",
"spacegroup": 72
},
{
"id": "mp-1217931",
"created_at": "2022-09-04T14:43:53.998757Z",
"structure_string": "Ta1 Ni3\n1.0\n-1.347702 -2.334165 0.000000\n-2.695405 0.000000 0.000000\n0.000000 0.000000 -8.209394\nTa Ni\n1 3\ndirect\n0.333345 0.333327 0.375000 Ta\n0.333324 0.333338 0.875000 Ni\n0.666665 0.666667 0.113188 Ni\n0.666665 0.666667 0.636812 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"Ni"
],
"chemical_system": "Ni-Ta",
"density": 11.478490785641336,
"density_atomic": 0.07744498667710761,
"volume": 51.64956663595608,
"volume_molar": 7.77602401186818,
"formula_full": "Ta1 Ni3",
"formula_reduced": "TaNi3",
"formula_anonymous": "AB3",
"energy": -28.69240723,
"energy_per_atom": -7.1731018075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.69240723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0975006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.659000Z",
"spacegroup": 187
},
{
"id": "mp-1207033",
"created_at": "2022-09-04T14:43:54.031637Z",
"structure_string": "Yb2 Ni1 Ge6\n1.0\n0.000000 3.918417 0.000000\n4.125219 0.000000 0.000000\n0.000000 -1.959208 -11.036007\nYb Ni Ge\n2 1 6\ndirect\n0.778902 0.500000 0.557803 Yb\n0.110909 0.500000 0.221818 Yb\n0.556351 0.000000 0.112702 Ni\n0.500200 0.500000 0.000400 Ge\n0.387830 0.500000 0.775660 Ge\n0.997235 0.000000 0.994470 Ge\n0.884036 0.000000 0.768071 Ge\n0.661555 0.000000 0.323109 Ge\n0.229983 0.000000 0.459967 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Yb",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Yb",
"density": 7.82484561379697,
"density_atomic": 0.05045136034597424,
"volume": 178.38963980915042,
"volume_molar": 11.936528011737815,
"formula_full": "Yb2 Ni1 Ge6",
"formula_reduced": "Yb2NiGe6",
"formula_anonymous": "AB2C6",
"energy": -40.23984135,
"energy_per_atom": -4.471093483333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.23984135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.743000Z",
"spacegroup": 38
},
{
"id": "mp-766236",
"created_at": "2022-09-04T14:43:54.070148Z",
"structure_string": "Gd8 Er8 O24\n1.0\n5.356863 7.576326 0.000000\n-5.356863 7.576326 0.000000\n0.000000 7.576073 7.574367\nGd Er O\n8 8 24\ndirect\n0.501167 0.501201 0.749815 Gd\n0.530384 0.031127 0.969650 Gd\n0.968873 0.469616 0.030350 Gd\n0.280887 0.719113 0.500000 Gd\n0.781716 0.218284 0.500000 Gd\n0.997316 0.998306 0.250004 Gd\n0.498799 0.498833 0.250185 Gd\n0.001694 0.002684 0.749996 Gd\n0.248343 0.248916 0.782109 Er\n0.251124 0.251611 0.282372 Er\n0.751084 0.751657 0.217891 Er\n0.217915 0.782085 0.000000 Er\n0.717229 0.282771 0.000000 Er\n0.031510 0.532066 0.467867 Er\n0.467934 0.968490 0.532133 Er\n0.748389 0.748876 0.717628 Er\n0.729163 0.474945 0.290933 O\n0.525055 0.270837 0.709067 O\n0.774293 0.487102 0.719426 O\n0.268772 0.987208 0.019232 O\n0.991581 0.274606 0.519015 O\n0.491501 0.769134 0.220143 O\n0.770559 0.030659 0.994891 O\n0.969341 0.229441 0.005109 O\n0.047023 0.238628 0.238290 O\n0.253975 0.453574 0.524799 O\n0.546426 0.746025 0.475201 O\n0.761372 0.952977 0.761710 O\n0.958315 0.754519 0.262187 O\n0.458207 0.261820 0.023993 O\n0.245481 0.041685 0.737813 O\n0.738180 0.541793 0.976007 O\n0.231926 0.974315 0.506594 O\n0.025685 0.768074 0.493406 O\n0.012792 0.731228 0.980768 O\n0.512898 0.225707 0.280574 O\n0.725394 0.008419 0.480985 O\n0.230866 0.508499 0.779857 O\n0.268092 0.531238 0.207407 O\n0.468762 0.731908 0.792593 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Gd",
"Er",
"O"
],
"chemical_system": "Er-Gd-O",
"density": 8.048746012847838,
"density_atomic": 0.06506005984261362,
"volume": 614.8165264028921,
"volume_molar": 9.256279158931182,
"formula_full": "Gd8 Er8 O24",
"formula_reduced": "GdErO3",
"formula_anonymous": "ABC3",
"energy": -427.04269034999993,
"energy_per_atom": -10.676067258749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.55469035,
"band_gap": 3.0971,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.1219352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.878000Z",
"spacegroup": 5
},
{
"id": "mp-1100814",
"created_at": "2022-09-04T14:43:54.134505Z",
"structure_string": "Zn1 Ge1 N2\n1.0\n1.606753 -2.782978 0.000000\n1.606753 2.782978 0.000000\n0.000000 0.000000 5.351012\nZn Ge N\n1 1 2\ndirect\n0.666667 0.333333 0.508800 Zn\n0.000000 0.000000 0.976752 Ge\n0.666667 0.333333 0.113516 N\n0.000000 0.000000 0.640931 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Ge",
"N"
],
"chemical_system": "Ge-N-Zn",
"density": 5.762296410778751,
"density_atomic": 0.08358631477937083,
"volume": 47.85472371354268,
"volume_molar": 7.204697055846599,
"formula_full": "Zn1 Ge1 N2",
"formula_reduced": "ZnGeN2",
"formula_anonymous": "ABC2",
"energy": -23.26521859,
"energy_per_atom": -5.8163046475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.54321859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.571000Z",
"spacegroup": 156
},
{
"id": "mp-20732",
"created_at": "2022-09-04T14:43:54.138169Z",
"structure_string": "Eu2 As2 Pt2\n1.0\n-2.123835 2.123835 7.566091\n2.123835 -2.123835 7.566091\n2.123835 2.123835 -7.566091\nEu As Pt\n2 2 2\ndirect\n0.749774 0.749774 0.000000 Eu\n0.499774 0.999774 0.500000 Eu\n0.331032 0.331032 0.000000 As\n0.081032 0.581032 0.500000 As\n0.916294 0.416294 0.500000 Pt\n0.166294 0.166294 0.000000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"As",
"Pt"
],
"chemical_system": "As-Eu-Pt",
"density": 10.265666671200831,
"density_atomic": 0.0439519503612887,
"volume": 136.51271333079646,
"volume_molar": 13.701646253459744,
"formula_full": "Eu2 As2 Pt2",
"formula_reduced": "EuAsPt",
"formula_anonymous": "ABC",
"energy": -48.54589836000001,
"energy_per_atom": -8.090983060000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.54589836000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.6009424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.298000Z",
"spacegroup": 109
},
{
"id": "mp-1199792",
"created_at": "2022-09-04T14:43:53.925597Z",
"structure_string": "Gd16 Si12 S48\n1.0\n9.724454 0.000000 -2.195527\n0.000000 11.102806 0.000000\n-0.015620 0.000000 16.631019\nGd Si S\n16 12 48\ndirect\n0.889123 0.482722 0.375273 Gd\n0.389123 0.017278 0.875273 Gd\n0.110877 0.517278 0.624727 Gd\n0.610877 0.982722 0.124727 Gd\n0.623033 0.152426 0.440359 Gd\n0.123033 0.347574 0.940359 Gd\n0.376967 0.847574 0.559641 Gd\n0.876967 0.652426 0.059641 Gd\n0.967725 0.876299 0.369727 Gd\n0.467725 0.623701 0.869727 Gd\n0.032275 0.123701 0.630273 Gd\n0.532275 0.376299 0.130273 Gd\n0.177132 0.260004 0.210874 Gd\n0.677132 0.239996 0.710874 Gd\n0.822868 0.739996 0.789126 Gd\n0.322868 0.760004 0.289126 Gd\n0.277879 0.053217 0.383216 Si\n0.777879 0.446783 0.883216 Si\n0.722121 0.946783 0.616784 Si\n0.222121 0.553217 0.116784 Si\n0.800259 0.383372 0.560809 Si\n0.300259 0.116628 0.060809 Si\n0.199741 0.616628 0.439191 Si\n0.699741 0.883372 0.939191 Si\n0.790029 0.215376 0.266447 Si\n0.290029 0.284624 0.766447 Si\n0.209971 0.784624 0.733553 Si\n0.709971 0.715376 0.233553 Si\n0.993899 0.276241 0.311260 S\n0.493899 0.223759 0.811260 S\n0.006101 0.723759 0.688740 S\n0.506101 0.776241 0.188740 S\n0.081535 0.653722 0.317483 S\n0.581535 0.846278 0.817483 S\n0.918465 0.346278 0.682517 S\n0.418465 0.153722 0.182517 S\n0.752157 0.712583 0.363612 S\n0.252157 0.787417 0.863612 S\n0.247843 0.287417 0.636388 S\n0.747843 0.212583 0.136388 S\n0.653216 0.335442 0.311036 S\n0.153216 0.164558 0.811036 S\n0.346784 0.664558 0.688964 S\n0.846784 0.835442 0.188964 S\n0.885914 0.261472 0.486550 S\n0.385914 0.238528 0.986550 S\n0.114086 0.738528 0.513450 S\n0.614086 0.761472 0.013450 S\n0.592234 0.346762 0.553946 S\n0.092234 0.153238 0.053946 S\n0.407766 0.653238 0.446054 S\n0.907766 0.846762 0.946054 S\n0.455218 0.937071 0.406185 S\n0.955218 0.562929 0.906185 S\n0.544782 0.062929 0.593815 S\n0.044782 0.437071 0.093815 S\n0.151166 0.979395 0.273382 S\n0.651166 0.520605 0.773382 S\n0.848834 0.020605 0.726618 S\n0.348834 0.479395 0.226618 S\n0.833233 0.974820 0.522568 S\n0.333233 0.525180 0.022568 S\n0.166767 0.025180 0.477432 S\n0.666767 0.474820 0.977432 S\n0.347489 0.229830 0.373146 S\n0.847489 0.270170 0.873146 S\n0.652511 0.770170 0.626854 S\n0.152511 0.729830 0.126854 S\n0.843171 0.557905 0.527978 S\n0.343171 0.942095 0.027978 S\n0.156829 0.442095 0.472022 S\n0.656829 0.057905 0.972022 S\n0.742482 0.043566 0.311672 S\n0.242482 0.456434 0.811672 S\n0.257518 0.956434 0.688328 S\n0.757518 0.543566 0.188328 S\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Gd",
"Si",
"S"
],
"chemical_system": "Gd-S-Si",
"density": 4.062572547884776,
"density_atomic": 0.04233395620737971,
"volume": 1795.249176044444,
"volume_molar": 14.225320049228502,
"formula_full": "Gd16 Si12 S48",
"formula_reduced": "Gd4(SiS4)3",
"formula_anonymous": "A3B4C12",
"energy": -621.0304725999999,
"energy_per_atom": -8.171453586842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.8864726,
"band_gap": 1.2058000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0005283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.616000Z",
"spacegroup": 14
},
{
"id": "mp-21540",
"created_at": "2022-09-04T14:43:53.933030Z",
"structure_string": "Li18 Ti6 F36\n1.0\n4.450258 7.332530 0.000000\n-4.450258 7.332530 0.000000\n0.000000 1.161418 10.224217\nLi Ti F\n18 6 36\ndirect\n0.705872 0.013468 0.780437 Li\n0.986532 0.294128 0.719563 Li\n0.294128 0.986532 0.219563 Li\n0.013468 0.705872 0.280437 Li\n0.058446 0.345043 0.071316 Li\n0.654957 0.941554 0.428684 Li\n0.328928 0.633226 0.026388 Li\n0.366774 0.671072 0.473612 Li\n0.671072 0.366774 0.973612 Li\n0.633226 0.328928 0.526388 Li\n0.869403 0.469801 0.451860 Li\n0.530199 0.130597 0.048140 Li\n0.130597 0.530199 0.548140 Li\n0.469801 0.869403 0.951860 Li\n0.197354 0.802646 0.750000 Li\n0.802646 0.197354 0.250000 Li\n0.941554 0.654957 0.928684 Li\n0.345043 0.058446 0.571316 Li\n0.664423 0.658688 0.207862 Ti\n0.341312 0.335577 0.292138 Ti\n0.335577 0.341312 0.792138 Ti\n0.658688 0.664423 0.707862 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.242505 0.558004 0.189220 F\n0.904275 0.247554 0.560830 F\n0.247554 0.904275 0.060830 F\n0.095725 0.752446 0.439170 F\n0.588513 0.569394 0.564879 F\n0.430606 0.411487 0.935121 F\n0.411487 0.430606 0.435121 F\n0.569394 0.588513 0.064879 F\n0.752446 0.095725 0.939170 F\n0.073817 0.070778 0.332640 F\n0.070778 0.073817 0.832640 F\n0.926183 0.929222 0.667360 F\n0.441996 0.757495 0.310780 F\n0.222904 0.270785 0.656174 F\n0.270785 0.222904 0.156174 F\n0.777096 0.729215 0.343826 F\n0.903409 0.242966 0.070777 F\n0.757034 0.096591 0.429223 F\n0.096591 0.757034 0.929223 F\n0.242966 0.903409 0.570777 F\n0.585627 0.892541 0.606949 F\n0.107458 0.414373 0.893051 F\n0.414373 0.107459 0.393051 F\n0.892541 0.585627 0.106949 F\n0.757495 0.441996 0.810780 F\n0.558004 0.242505 0.689220 F\n0.102233 0.435748 0.386987 F\n0.729215 0.777096 0.843826 F\n0.897767 0.564252 0.613013 F\n0.435748 0.102233 0.886987 F\n0.245415 0.573038 0.688036 F\n0.426962 0.754585 0.811964 F\n0.754585 0.426962 0.311964 F\n0.573038 0.245415 0.188036 F\n0.929222 0.926183 0.167360 F\n0.564252 0.897767 0.113013 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Ti",
"F"
],
"chemical_system": "F-Li-Ti",
"density": 2.727678968895749,
"density_atomic": 0.08991914281997937,
"volume": 667.2661473221744,
"volume_molar": 6.697284439261718,
"formula_full": "Li18 Ti6 F36",
"formula_reduced": "Li3TiF6",
"formula_anonymous": "AB3C6",
"energy": -352.75756783,
"energy_per_atom": -5.879292797166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.12556783,
"band_gap": 5.2042,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8186642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.127000Z",
"spacegroup": 15
},
{
"id": "mp-568742",
"created_at": "2022-09-04T14:43:53.938320Z",
"structure_string": "Hg8 I16\n1.0\n9.149441 0.000000 0.000000\n0.000000 9.149441 0.000000\n0.000000 0.000000 13.248018\nHg I\n8 16\ndirect\n0.251863 0.500000 0.877304 Hg\n0.500000 0.748137 0.122696 Hg\n0.751863 0.000000 0.622696 Hg\n0.500000 0.251863 0.122696 Hg\n0.748137 0.500000 0.877304 Hg\n0.000000 0.751863 0.377304 Hg\n0.000000 0.248137 0.377304 Hg\n0.248137 0.000000 0.622696 Hg\n0.000000 0.000000 0.755048 I\n0.500000 0.000000 0.252497 I\n0.242023 0.757977 0.000000 I\n0.742023 0.257977 0.500000 I\n0.000000 0.000000 0.244952 I\n0.257977 0.257977 0.500000 I\n0.257977 0.742023 0.500000 I\n0.500000 0.000000 0.752497 I\n0.500000 0.500000 0.255048 I\n0.742023 0.742023 0.500000 I\n0.500000 0.500000 0.744952 I\n0.000000 0.500000 0.247503 I\n0.242023 0.242023 0.000000 I\n0.757977 0.757977 0.000000 I\n0.757977 0.242023 0.000000 I\n0.000000 0.500000 0.747503 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Hg",
"I"
],
"chemical_system": "Hg-I",
"density": 5.4429752891937575,
"density_atomic": 0.02164069530359425,
"volume": 1109.0216678950192,
"volume_molar": 27.827852458140743,
"formula_full": "Hg8 I16",
"formula_reduced": "HgI2",
"formula_anonymous": "AB2",
"energy": -40.36442405,
"energy_per_atom": -1.6818510020833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.30042405,
"band_gap": 1.3054,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0050607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.351000Z",
"spacegroup": 137
}
]
}