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=-density&page=11560",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11558",
"results": [
{
"id": "mp-684976",
"created_at": "2022-09-04T14:47:02.117075Z",
"structure_string": "Cs1 Co1 H18 N6 Cl4 O8\n1.0\n9.643558 -3.930753 0.000000\n9.643558 3.930753 0.000000\n8.041367 0.000000 6.617056\nCs Co H N Cl O\n1 1 18 6 4 8\ndirect\n0.502332 0.502332 0.502332 Cs\n0.976453 0.976453 0.976453 Co\n0.644367 0.981940 0.188218 H\n0.981940 0.644367 0.188218 H\n0.981940 0.188218 0.644367 H\n0.188218 0.981940 0.644367 H\n0.644367 0.188218 0.981940 H\n0.188218 0.644367 0.981940 H\n0.796331 0.796331 0.502334 H\n0.792615 0.010056 0.295529 H\n0.010056 0.792615 0.295529 H\n0.918414 0.918414 0.411723 H\n0.796331 0.502334 0.796331 H\n0.502334 0.796331 0.796331 H\n0.295529 0.010056 0.792615 H\n0.010056 0.295529 0.792615 H\n0.792615 0.295529 0.010056 H\n0.295529 0.792615 0.010056 H\n0.411723 0.918414 0.918414 H\n0.918414 0.411723 0.918414 H\n0.708187 0.083408 0.083408 N\n0.083408 0.708187 0.083408 N\n0.083408 0.083408 0.708187 N\n0.881803 0.881803 0.374931 N\n0.374931 0.881803 0.881803 N\n0.881803 0.374931 0.881803 N\n0.186182 0.186182 0.186182 Cl\n0.383161 0.383161 0.383161 Cl\n0.639120 0.639120 0.639120 Cl\n0.809378 0.809378 0.809378 Cl\n0.133536 0.133536 0.133536 O\n0.689363 0.689363 0.993502 O\n0.993502 0.689363 0.689363 O\n0.689363 0.993502 0.689363 O\n0.304813 0.000230 0.304813 O\n0.000230 0.304813 0.304813 O\n0.304813 0.304813 0.000230 O\n0.860614 0.860614 0.860614 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Cs",
"Co",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-Cs-H-N-O",
"density": 1.8663308051102858,
"density_atomic": 0.07574879690795976,
"volume": 501.6581325532171,
"volume_molar": 7.9501470727216095,
"formula_full": "Cs1 Co1 H18 N6 Cl4 O8",
"formula_reduced": "CsCoH18N6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -186.87919783,
"energy_per_atom": -4.917873627105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.12319783,
"band_gap": 0.1825,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.590000Z",
"spacegroup": 160
},
{
"id": "mp-1204849",
"created_at": "2022-09-04T14:46:04.550694Z",
"structure_string": "Mg4 B12 O52\n1.0\n13.217933 0.000000 0.000000\n0.000000 6.419067 0.000000\n0.000000 2.205340 11.104911\nMg B O\n4 12 52\ndirect\n0.350591 0.816357 0.568996 Mg\n0.850591 0.183643 0.931004 Mg\n0.649409 0.183643 0.431004 Mg\n0.149409 0.816357 0.068996 Mg\n0.398034 0.435451 0.725470 B\n0.898034 0.564549 0.774530 B\n0.601966 0.564549 0.274530 B\n0.101966 0.435451 0.225470 B\n0.546186 0.640569 0.714990 B\n0.046186 0.359431 0.785010 B\n0.453814 0.359431 0.285010 B\n0.953814 0.640569 0.214990 B\n0.535487 0.291484 0.644998 B\n0.035487 0.708516 0.855002 B\n0.464513 0.708516 0.355002 B\n0.964513 0.291484 0.144998 B\n0.306520 0.266424 0.969363 O\n0.806520 0.733576 0.530637 O\n0.693480 0.733576 0.030637 O\n0.193480 0.266424 0.469363 O\n0.314727 0.533506 0.673773 O\n0.814727 0.466494 0.826227 O\n0.685273 0.466494 0.326227 O\n0.185273 0.533506 0.173773 O\n0.438732 0.253232 0.694065 O\n0.938732 0.746768 0.805935 O\n0.561268 0.746768 0.305935 O\n0.061268 0.253232 0.194065 O\n0.459686 0.544707 0.795312 O\n0.959686 0.455293 0.704688 O\n0.540314 0.455293 0.204688 O\n0.040314 0.544707 0.295312 O\n0.624429 0.718233 0.781087 O\n0.124429 0.281767 0.718913 O\n0.375571 0.281767 0.218913 O\n0.875571 0.718233 0.281087 O\n0.581149 0.487399 0.641860 O\n0.081149 0.512601 0.858140 O\n0.418851 0.512601 0.358140 O\n0.918851 0.487399 0.141860 O\n0.586704 0.150889 0.592301 O\n0.086704 0.849111 0.907699 O\n0.413296 0.849111 0.407699 O\n0.913296 0.150889 0.092301 O\n0.495835 0.825243 0.643241 O\n0.995835 0.174757 0.856759 O\n0.504165 0.174757 0.356759 O\n0.004165 0.825243 0.143241 O\n0.203392 0.797500 0.466592 O\n0.703392 0.202500 0.033408 O\n0.796608 0.202500 0.533408 O\n0.296608 0.797500 0.966592 O\n0.276932 0.181990 0.470939 O\n0.776932 0.818010 0.029061 O\n0.723068 0.818010 0.529061 O\n0.223068 0.181990 0.970939 O\n0.114436 0.780308 0.520232 O\n0.614436 0.219692 0.979768 O\n0.885564 0.219692 0.479768 O\n0.385564 0.780308 0.020232 O\n0.281534 0.905613 0.712489 O\n0.781534 0.094387 0.787511 O\n0.718466 0.094387 0.287511 O\n0.218466 0.905613 0.212489 O\n0.461313 0.832348 0.952387 O\n0.961313 0.167652 0.547613 O\n0.538687 0.167652 0.047613 O\n0.038687 0.832348 0.452387 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 1.8662165623839146,
"density_atomic": 0.07217027756200556,
"volume": 942.2161351891347,
"volume_molar": 8.34435028301788,
"formula_full": "Mg4 B12 O52",
"formula_reduced": "MgB3O13",
"formula_anonymous": "AB3C13",
"energy": -402.13380651,
"energy_per_atom": -5.913732448676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.13380651,
"band_gap": 0.1974,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9993097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.901000Z",
"spacegroup": 14
},
{
"id": "mp-1200606",
"created_at": "2022-09-04T14:47:55.025248Z",
"structure_string": "Mg2 H20 S2 O18\n1.0\n6.119295 0.000000 0.000000\n2.162458 5.942505 0.000000\n1.569911 2.165873 10.299529\nMg H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.723526 0.573415 0.201622 H\n0.276474 0.426585 0.798378 H\n0.727277 0.393918 0.122285 H\n0.272723 0.606082 0.877715 H\n0.908132 0.190690 0.389612 H\n0.091868 0.809310 0.610388 H\n0.360478 0.672763 0.377760 H\n0.639522 0.327237 0.622240 H\n0.444433 0.397908 0.392548 H\n0.555567 0.602092 0.607452 H\n0.349821 0.645935 0.129607 H\n0.650179 0.354065 0.870393 H\n0.099331 0.663240 0.204238 H\n0.900669 0.336760 0.795762 H\n0.233119 0.278756 0.012409 H\n0.766881 0.721244 0.987591 H\n0.265426 0.094832 0.146642 H\n0.734574 0.905168 0.853358 H\n0.816568 0.861193 0.628681 H\n0.183432 0.138807 0.371319 H\n0.340247 0.029174 0.713252 S\n0.659753 0.970826 0.286748 S\n0.341342 0.442632 0.873210 O\n0.658658 0.557368 0.126790 O\n0.313069 0.533492 0.409545 O\n0.686931 0.466508 0.590455 O\n0.180045 0.696150 0.118514 O\n0.819955 0.303850 0.881486 O\n0.158659 0.177256 0.076793 O\n0.841341 0.822744 0.923207 O\n0.420772 0.950940 0.293335 O\n0.579228 0.049060 0.706665 O\n0.659868 0.127316 0.370635 O\n0.340132 0.872684 0.629365 O\n0.826698 0.734150 0.329951 O\n0.173302 0.265850 0.670049 O\n0.728434 0.062156 0.149523 O\n0.271566 0.937844 0.850477 O\n0.964159 0.754674 0.598122 O\n0.035841 0.245326 0.401878 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-O-S",
"density": 1.866067419208825,
"density_atomic": 0.11214011046653208,
"volume": 374.53146626366834,
"volume_molar": 5.370193354497624,
"formula_full": "Mg2 H20 S2 O18",
"formula_reduced": "MgH10SO9",
"formula_anonymous": "ABC9D10",
"energy": -235.46925952,
"energy_per_atom": -5.606410940952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.10325952,
"band_gap": 5.4366,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.787000Z",
"spacegroup": 2
},
{
"id": "mp-1197133",
"created_at": "2022-09-04T14:46:11.245121Z",
"structure_string": "Li8 Be8 H16 N4 F28\n1.0\n10.273012 0.000000 0.000000\n0.000000 12.499346 0.000000\n0.000000 0.000000 5.071036\nLi Be H N F\n8 8 16 4 28\ndirect\n0.654312 0.998035 0.701546 Li\n0.154312 0.501965 0.798454 Li\n0.345688 0.498035 0.298454 Li\n0.845688 0.001965 0.201546 Li\n0.345688 0.001965 0.298454 Li\n0.845688 0.498035 0.201546 Li\n0.654312 0.501965 0.701546 Li\n0.154312 0.998035 0.798454 Li\n0.400088 0.131792 0.784262 Be\n0.900088 0.368208 0.715738 Be\n0.599912 0.631792 0.215738 Be\n0.099912 0.868208 0.284262 Be\n0.599912 0.868208 0.215738 Be\n0.099912 0.631792 0.284262 Be\n0.400088 0.368208 0.784262 Be\n0.900088 0.131792 0.715738 Be\n0.599162 0.250000 0.438577 H\n0.099162 0.250000 0.061423 H\n0.400838 0.750000 0.561423 H\n0.900838 0.750000 0.938577 H\n0.587786 0.183440 0.152393 H\n0.087786 0.316560 0.347607 H\n0.412214 0.683440 0.847607 H\n0.912214 0.816560 0.652393 H\n0.412214 0.816560 0.847607 H\n0.912214 0.683440 0.652393 H\n0.587786 0.316560 0.152393 H\n0.087786 0.183440 0.347607 H\n0.727143 0.250000 0.230318 H\n0.227143 0.250000 0.269682 H\n0.272857 0.750000 0.769682 H\n0.772857 0.750000 0.730318 H\n0.626877 0.250000 0.243499 N\n0.126877 0.250000 0.256501 N\n0.373123 0.750000 0.756501 N\n0.873123 0.750000 0.743499 N\n0.542654 0.115950 0.695383 F\n0.042654 0.384050 0.804617 F\n0.457346 0.615950 0.304617 F\n0.957346 0.884050 0.195383 F\n0.457346 0.884050 0.304617 F\n0.957346 0.615950 0.195383 F\n0.542654 0.384050 0.695383 F\n0.042654 0.115950 0.804617 F\n0.306942 0.052412 0.638800 F\n0.806942 0.447588 0.861200 F\n0.693058 0.552412 0.361200 F\n0.193058 0.947588 0.138800 F\n0.693058 0.947588 0.361200 F\n0.193058 0.552412 0.138800 F\n0.306942 0.447588 0.638800 F\n0.806942 0.052412 0.861200 F\n0.390187 0.119635 0.087753 F\n0.890187 0.380365 0.412247 F\n0.609813 0.619635 0.912247 F\n0.109813 0.880365 0.587753 F\n0.609813 0.880365 0.912247 F\n0.109813 0.619635 0.587753 F\n0.390187 0.380365 0.087753 F\n0.890187 0.119635 0.412247 F\n0.355256 0.250000 0.703535 F\n0.855256 0.250000 0.796465 F\n0.644744 0.750000 0.296465 F\n0.144744 0.750000 0.203535 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Li",
"Be",
"H",
"N",
"F"
],
"chemical_system": "Be-F-H-Li-N",
"density": 1.866039793083737,
"density_atomic": 0.09828747874645764,
"volume": 651.151100997253,
"volume_molar": 6.127068103491303,
"formula_full": "Li8 Be8 H16 N4 F28",
"formula_reduced": "Li2Be2H4NF7",
"formula_anonymous": "AB2C2D4E7",
"energy": -348.77410513,
"energy_per_atom": -5.44959539265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.39410513,
"band_gap": 6.791,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1874067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.148000Z",
"spacegroup": 62
},
{
"id": "mp-696990",
"created_at": "2022-09-04T14:39:32.093074Z",
"structure_string": "Na4 P4 H12 C8 N12 O16\n1.0\n12.664889 0.000000 0.000000\n0.000000 7.263853 0.000000\n0.000000 6.093461 7.236418\nNa P H C N O\n4 4 12 8 12 16\ndirect\n0.965697 0.300921 0.382747 Na\n0.534303 0.300921 0.882747 Na\n0.034303 0.699079 0.617253 Na\n0.465697 0.699079 0.117253 Na\n0.575813 0.843394 0.393653 P\n0.924187 0.843394 0.893653 P\n0.424187 0.156606 0.606347 P\n0.075813 0.156606 0.106347 P\n0.718045 0.798284 0.134662 H\n0.781955 0.798284 0.634662 H\n0.281955 0.201716 0.865338 H\n0.218045 0.201716 0.365338 H\n0.590391 0.171959 0.398772 H\n0.909609 0.171959 0.898772 H\n0.409609 0.828041 0.601228 H\n0.090391 0.828041 0.101228 H\n0.765886 0.671603 0.681532 H\n0.734114 0.671603 0.181532 H\n0.234114 0.328397 0.318468 H\n0.265886 0.328397 0.818468 H\n0.800945 0.722663 0.433312 C\n0.699055 0.722663 0.933312 C\n0.199055 0.277337 0.566688 C\n0.300945 0.277337 0.066688 C\n0.736091 0.115029 0.330186 C\n0.763909 0.115029 0.830186 C\n0.263909 0.884971 0.669814 C\n0.236091 0.884971 0.169814 C\n0.697702 0.730016 0.400893 N\n0.802298 0.730016 0.900893 N\n0.302298 0.269984 0.599107 N\n0.197702 0.269984 0.099107 N\n0.632380 0.073184 0.373905 N\n0.867620 0.073184 0.873905 N\n0.367620 0.926816 0.626095 N\n0.132380 0.926816 0.126095 N\n0.774825 0.967017 0.287630 N\n0.725175 0.967017 0.787630 N\n0.225175 0.032983 0.712370 N\n0.274825 0.032983 0.212370 N\n0.527226 0.935699 0.213726 O\n0.972774 0.935699 0.713726 O\n0.472774 0.064301 0.786274 O\n0.027226 0.064301 0.286274 O\n0.482688 0.320959 0.427239 O\n0.017312 0.320959 0.927239 O\n0.517312 0.679041 0.572761 O\n0.982688 0.679041 0.072761 O\n0.877749 0.592253 0.503435 O\n0.622251 0.592253 0.003435 O\n0.122251 0.407747 0.496565 O\n0.377749 0.407747 0.996565 O\n0.793990 0.266057 0.310763 O\n0.706010 0.266057 0.810763 O\n0.206010 0.733943 0.689237 O\n0.293990 0.733943 0.189237 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P",
"density": 1.8660361052257073,
"density_atomic": 0.08411935756808724,
"volume": 665.720728485984,
"volume_molar": 7.159042738914888,
"formula_full": "Na4 P4 H12 C8 N12 O16",
"formula_reduced": "NaPH3C2N3O4",
"formula_anonymous": "ABC2D3E3F4",
"energy": -372.06032213,
"energy_per_atom": -6.64393432375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.73632213,
"band_gap": 3.4113,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.588000Z",
"spacegroup": 14
},
{
"id": "mp-559248",
"created_at": "2022-09-04T14:42:45.792365Z",
"structure_string": "V4 H40 N8 O8 F16\n1.0\n9.807839 0.000000 0.000000\n0.000000 7.079551 0.000000\n0.000000 2.080537 10.101509\nV H N O F\n4 40 8 8 16\ndirect\n0.046034 0.229908 0.750196 V\n0.453966 0.229908 0.250196 V\n0.546034 0.770092 0.749804 V\n0.953966 0.770092 0.249804 V\n0.564500 0.894546 0.157189 H\n0.858208 0.376515 0.947647 H\n0.935500 0.894546 0.657189 H\n0.641792 0.376515 0.447647 H\n0.466671 0.220540 0.967239 H\n0.225494 0.662024 0.443736 H\n0.418990 0.349368 0.815043 H\n0.033329 0.220540 0.467239 H\n0.533329 0.779460 0.032761 H\n0.435500 0.105454 0.842811 H\n0.358208 0.623485 0.552353 H\n0.872236 0.952608 0.936192 H\n0.064500 0.105454 0.342811 H\n0.350322 0.498858 0.430288 H\n0.918990 0.650632 0.684957 H\n0.695917 0.793472 0.089518 H\n0.725494 0.337976 0.056264 H\n0.195917 0.206528 0.410482 H\n0.878781 0.258197 0.108597 H\n0.081010 0.349368 0.315043 H\n0.127764 0.047392 0.063808 H\n0.966671 0.779460 0.532761 H\n0.775193 0.053337 0.818251 H\n0.274506 0.662024 0.943736 H\n0.850322 0.501142 0.069712 H\n0.378781 0.741803 0.391403 H\n0.649678 0.501142 0.569712 H\n0.774506 0.337976 0.556264 H\n0.581010 0.650632 0.184957 H\n0.372236 0.047392 0.563808 H\n0.621219 0.258197 0.608597 H\n0.804083 0.793472 0.589518 H\n0.304083 0.206528 0.910482 H\n0.121219 0.741803 0.891403 H\n0.224807 0.946663 0.181749 H\n0.627764 0.952608 0.436192 H\n0.275193 0.946663 0.681749 H\n0.724807 0.053337 0.318251 H\n0.141792 0.623485 0.052353 H\n0.149678 0.498858 0.930288 H\n0.093866 0.219769 0.384177 N\n0.170933 0.630505 0.954415 N\n0.329067 0.630505 0.454415 N\n0.670933 0.369495 0.545585 N\n0.593866 0.780231 0.115823 N\n0.906134 0.780231 0.615823 N\n0.406134 0.219769 0.884177 N\n0.829067 0.369495 0.045585 N\n0.363520 0.934547 0.637840 O\n0.669364 0.652598 0.839008 O\n0.636480 0.065453 0.362160 O\n0.830636 0.652598 0.339008 O\n0.863520 0.065453 0.862160 O\n0.169364 0.347402 0.660992 O\n0.330636 0.347402 0.160992 O\n0.136480 0.934547 0.137840 O\n0.935638 0.444304 0.786323 F\n0.064362 0.555696 0.213677 F\n0.887221 0.036915 0.242458 F\n0.925815 0.204038 0.600181 F\n0.877489 0.776273 0.070023 F\n0.122511 0.223727 0.929977 F\n0.574185 0.204038 0.100181 F\n0.074185 0.795962 0.399819 F\n0.622511 0.776273 0.570023 F\n0.387221 0.963085 0.257542 F\n0.112779 0.963085 0.757542 F\n0.435638 0.555696 0.713677 F\n0.377489 0.223727 0.429977 F\n0.612779 0.036915 0.742458 F\n0.425815 0.795962 0.899819 F\n0.564362 0.444304 0.286323 F\n",
"nsites": 76,
"nelements": 5,
"elements": [
"V",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-V",
"density": 1.8658163846445712,
"density_atomic": 0.10835483480999902,
"volume": 701.3992512033869,
"volume_molar": 5.557796078559731,
"formula_full": "V4 H40 N8 O8 F16",
"formula_reduced": "VH10N2(OF2)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -421.72309214000006,
"energy_per_atom": -5.548988054473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.14709214,
"band_gap": 1.2580999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.634000Z",
"spacegroup": 14
},
{
"id": "mp-1185573",
"created_at": "2022-09-04T14:41:55.544071Z",
"structure_string": "Mg149 Au1\n1.0\n13.745954 -7.936236 -0.000000\n-0.000000 15.872469 0.000000\n-0.000000 0.000000 15.575823\nMg Au\n149 1\ndirect\n0.399023 0.000033 -0.000000 Mg\n0.601010 0.000033 0.000000 Mg\n0.195310 0.001568 -0.000000 Mg\n0.806259 0.001568 -0.000000 Mg\n0.998432 0.193742 0.000000 Mg\n0.195310 0.193742 0.000000 Mg\n0.800762 0.199238 -0.000000 Mg\n0.398476 0.199238 -0.000000 Mg\n0.599836 0.199673 -0.000000 Mg\n0.198747 0.397495 0.000000 Mg\n0.399023 0.398989 -0.000000 Mg\n0.999967 0.398990 -0.000000 Mg\n0.800327 0.400164 0.000000 Mg\n0.599836 0.400164 0.000000 Mg\n0.199758 0.599879 0.000000 Mg\n0.400121 0.599879 0.000000 Mg\n0.999967 0.600978 0.000000 Mg\n0.601010 0.600977 0.000000 Mg\n0.800762 0.601524 -0.000000 Mg\n0.400121 0.800242 -0.000000 Mg\n0.602505 0.801253 -0.000000 Mg\n0.198747 0.801253 -0.000000 Mg\n0.998432 0.804690 0.000000 Mg\n0.806259 0.804690 0.000000 Mg\n0.064862 0.129724 0.161936 Mg\n0.870276 0.935138 0.161936 Mg\n0.064862 0.935138 0.161936 Mg\n0.066023 0.331514 0.165782 Mg\n0.265492 0.331514 0.165782 Mg\n0.066023 0.734508 0.165782 Mg\n0.668486 0.734508 0.165782 Mg\n0.265492 0.933977 0.165782 Mg\n0.668486 0.933977 0.165782 Mg\n0.266310 0.532620 0.166223 Mg\n0.266310 0.733689 0.166223 Mg\n0.467380 0.733690 0.166223 Mg\n0.066616 0.533308 0.166279 Mg\n0.466692 0.533308 0.166279 Mg\n0.466692 0.933383 0.166279 Mg\n0.467047 0.133490 0.166593 Mg\n0.666443 0.133490 0.166593 Mg\n0.467047 0.333557 0.166593 Mg\n0.866511 0.333558 0.166593 Mg\n0.866511 0.532953 0.166593 Mg\n0.666443 0.532953 0.166593 Mg\n0.666667 0.333333 0.166694 Mg\n0.267999 0.134000 0.167389 Mg\n0.866001 0.134000 0.167389 Mg\n0.866001 0.732001 0.167389 Mg\n0.000000 -0.000000 0.331622 Mg\n0.800587 0.999763 0.332484 Mg\n0.199176 0.999763 0.332484 Mg\n0.199176 0.199413 0.332484 Mg\n0.000237 0.199414 0.332484 Mg\n0.000237 0.800823 0.332484 Mg\n0.800587 0.800824 0.332484 Mg\n0.600277 0.999871 0.332897 Mg\n0.399595 0.999871 0.332897 Mg\n0.399595 0.399722 0.332897 Mg\n0.000129 0.399723 0.332897 Mg\n0.600277 0.600404 0.332897 Mg\n0.000129 0.600405 0.332897 Mg\n0.199881 0.399762 0.332916 Mg\n0.600238 0.800118 0.332916 Mg\n0.199881 0.800119 0.332916 Mg\n0.200016 0.600008 0.333178 Mg\n0.399991 0.600009 0.333178 Mg\n0.399991 0.799984 0.333178 Mg\n0.599919 0.199837 0.333354 Mg\n0.800163 0.400082 0.333354 Mg\n0.599919 0.400082 0.333354 Mg\n0.399881 0.199940 0.333543 Mg\n0.800059 0.199941 0.333543 Mg\n0.800059 0.600119 0.333543 Mg\n0.066550 0.133100 0.500000 Mg\n0.266341 0.133170 0.500000 Mg\n0.866830 0.133170 0.500000 Mg\n0.466702 0.133247 0.500000 Mg\n0.666545 0.133247 0.500000 Mg\n0.266524 0.332955 0.500000 Mg\n0.066429 0.332955 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466702 0.333455 0.500000 Mg\n0.866753 0.333456 0.500000 Mg\n0.266520 0.533042 0.500000 Mg\n0.066524 0.533262 0.500000 Mg\n0.466738 0.533262 0.500000 Mg\n0.666545 0.533298 0.500000 Mg\n0.866753 0.533298 0.500000 Mg\n0.466958 0.733479 0.500000 Mg\n0.266520 0.733479 0.500000 Mg\n0.066429 0.733475 0.500000 Mg\n0.667045 0.733475 0.500000 Mg\n0.866830 0.733659 0.500000 Mg\n0.466738 0.933476 0.500000 Mg\n0.866900 0.933450 0.500000 Mg\n0.066550 0.933450 0.500000 Mg\n0.667045 0.933571 0.500000 Mg\n0.266524 0.933571 0.500000 Mg\n0.399881 0.199940 0.666457 Mg\n0.800059 0.199941 0.666457 Mg\n0.800059 0.600119 0.666457 Mg\n0.599919 0.199837 0.666646 Mg\n0.800163 0.400082 0.666646 Mg\n0.599919 0.400082 0.666646 Mg\n0.200016 0.600008 0.666822 Mg\n0.399991 0.600009 0.666822 Mg\n0.399991 0.799984 0.666822 Mg\n0.199881 0.399762 0.667084 Mg\n0.600238 0.800118 0.667084 Mg\n0.199881 0.800119 0.667084 Mg\n0.600277 0.999871 0.667103 Mg\n0.399595 0.999871 0.667103 Mg\n0.399595 0.399722 0.667103 Mg\n0.000129 0.399723 0.667103 Mg\n0.600277 0.600404 0.667103 Mg\n0.000129 0.600405 0.667103 Mg\n0.800587 0.999763 0.667516 Mg\n0.199176 0.999763 0.667516 Mg\n0.199176 0.199413 0.667516 Mg\n0.000237 0.199414 0.667516 Mg\n0.000237 0.800823 0.667516 Mg\n0.800587 0.800824 0.667516 Mg\n0.000000 -0.000000 0.668378 Mg\n0.267999 0.134000 0.832611 Mg\n0.866001 0.134000 0.832611 Mg\n0.866001 0.732001 0.832611 Mg\n0.666667 0.333333 0.833306 Mg\n0.467047 0.133490 0.833407 Mg\n0.666443 0.133490 0.833407 Mg\n0.467047 0.333557 0.833407 Mg\n0.866511 0.333558 0.833407 Mg\n0.866511 0.532953 0.833407 Mg\n0.666443 0.532953 0.833407 Mg\n0.066616 0.533308 0.833721 Mg\n0.466692 0.533308 0.833721 Mg\n0.466692 0.933383 0.833721 Mg\n0.266310 0.532620 0.833777 Mg\n0.266310 0.733689 0.833777 Mg\n0.467380 0.733690 0.833777 Mg\n0.066023 0.331514 0.834218 Mg\n0.265492 0.331514 0.834218 Mg\n0.066023 0.734508 0.834218 Mg\n0.668486 0.734508 0.834218 Mg\n0.265492 0.933977 0.834218 Mg\n0.668486 0.933977 0.834218 Mg\n0.064862 0.129724 0.838064 Mg\n0.870276 0.935138 0.838064 Mg\n0.064862 0.935138 0.838064 Mg\n0.000000 -0.000000 -0.000000 Au\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Au"
],
"chemical_system": "Au-Mg",
"density": 1.8657843998902468,
"density_atomic": 0.04413883660049004,
"volume": 3398.367776606388,
"volume_molar": 13.643632736647936,
"formula_full": "Mg149 Au1",
"formula_reduced": "Mg149Au",
"formula_anonymous": "AB149",
"energy": -246.82788634,
"energy_per_atom": -1.6455192422666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.82788634,
"band_gap": 0.5615000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.945000Z",
"spacegroup": 187
},
{
"id": "mp-1196896",
"created_at": "2022-09-04T14:48:12.632906Z",
"structure_string": "Ca8 C16 O40\n1.0\n0.403725 0.000000 5.700321\n9.717929 0.000000 -1.970844\n0.000000 18.259431 0.000000\nCa C O\n8 16 40\ndirect\n0.649204 0.500390 0.375227 Ca\n0.149204 0.000390 0.124773 Ca\n0.350796 0.499611 0.624773 Ca\n0.850796 0.999611 0.875227 Ca\n0.874125 0.995708 0.373358 Ca\n0.374125 0.495708 0.126642 Ca\n0.125875 0.004292 0.626642 Ca\n0.625875 0.504292 0.873358 Ca\n0.726911 0.753478 0.744005 C\n0.226911 0.253478 0.755995 C\n0.273089 0.246522 0.255995 C\n0.773089 0.746522 0.244005 C\n0.739938 0.753714 0.008089 C\n0.239938 0.253714 0.491911 C\n0.260062 0.246286 0.991911 C\n0.760062 0.746286 0.508089 C\n0.182636 0.676197 0.375230 C\n0.682636 0.176197 0.124770 C\n0.817364 0.323803 0.624770 C\n0.317364 0.823803 0.875230 C\n0.340257 0.818628 0.379807 C\n0.840257 0.318628 0.120193 C\n0.659743 0.181372 0.620193 C\n0.159743 0.681372 0.879807 C\n0.666879 0.636859 0.242599 O\n0.166879 0.136859 0.257401 O\n0.333121 0.363141 0.757401 O\n0.833121 0.863141 0.742599 O\n0.363086 0.356593 0.988271 O\n0.863086 0.856593 0.511729 O\n0.636914 0.643407 0.011729 O\n0.136914 0.143407 0.488271 O\n0.125130 0.142443 0.756074 O\n0.625130 0.642443 0.743926 O\n0.874870 0.857557 0.243926 O\n0.374870 0.357557 0.256074 O\n0.846605 0.863301 0.006214 O\n0.346605 0.363301 0.493786 O\n0.153395 0.136699 0.993786 O\n0.653395 0.636699 0.506214 O\n0.717673 0.429408 0.628920 O\n0.217673 0.929408 0.871080 O\n0.282327 0.570592 0.371080 O\n0.782327 0.070592 0.128920 O\n0.960508 0.678408 0.376193 O\n0.460508 0.178408 0.123807 O\n0.039492 0.321592 0.623807 O\n0.539492 0.821592 0.876193 O\n0.562192 0.816937 0.375682 O\n0.062192 0.316937 0.124318 O\n0.437808 0.183063 0.624318 O\n0.937808 0.683063 0.875682 O\n0.239768 0.923350 0.387405 O\n0.739768 0.423350 0.112595 O\n0.760232 0.076650 0.612595 O\n0.260232 0.576650 0.887405 O\n0.728941 0.172809 0.358786 O\n0.228941 0.672809 0.141214 O\n0.271059 0.827191 0.641214 O\n0.771059 0.327191 0.858786 O\n0.764213 0.314216 0.378572 O\n0.264213 0.814216 0.121428 O\n0.235787 0.685784 0.621428 O\n0.735787 0.185784 0.878572 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 1.865684754191744,
"density_atomic": 0.06237722084610802,
"volume": 1026.015573183287,
"volume_molar": 9.654390943221618,
"formula_full": "Ca8 C16 O40",
"formula_reduced": "CaC2O5",
"formula_anonymous": "AB2C5",
"energy": -461.28764446,
"energy_per_atom": -7.2076194446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.84764446,
"band_gap": 1.0092,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.351000Z",
"spacegroup": 14
},
{
"id": "mp-1026483",
"created_at": "2022-09-04T14:48:18.822804Z",
"structure_string": "Na1 Mg14 Ti1\n1.0\n6.437020 -0.000000 0.000000\n-3.218510 5.574622 0.000000\n-0.000000 -0.000000 10.198527\nNa Mg Ti\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Na\n0.169730 0.834865 0.125000 Mg\n0.169393 0.834696 0.625000 Mg\n0.665135 0.330270 0.125000 Mg\n0.665304 0.330607 0.625000 Mg\n0.665135 0.834865 0.125000 Mg\n0.665304 0.834696 0.625000 Mg\n0.331649 0.168351 0.368729 Mg\n0.331649 0.168351 0.881271 Mg\n0.331649 0.663298 0.368729 Mg\n0.331649 0.663298 0.881271 Mg\n0.836702 0.168351 0.368729 Mg\n0.836702 0.168351 0.881271 Mg\n0.833333 0.666667 0.375225 Mg\n0.833333 0.666667 0.874775 Mg\n0.166667 0.333333 0.125000 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Ti"
],
"chemical_system": "Mg-Na-Ti",
"density": 1.8654650638779189,
"density_atomic": 0.04372021105253379,
"volume": 365.9634666624676,
"volume_molar": 13.774271932868423,
"formula_full": "Na1 Mg14 Ti1",
"formula_reduced": "NaMg14Ti",
"formula_anonymous": "ABC14",
"energy": -30.35225862,
"energy_per_atom": -1.89701616375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.35225862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9665622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.373000Z",
"spacegroup": 187
},
{
"id": "mp-573579",
"created_at": "2022-09-04T14:41:31.125175Z",
"structure_string": "Cs8\n1.0\n5.218458 -8.685105 0.000000\n5.218458 8.685105 0.000000\n0.000000 0.000000 10.441750\nCs\n8\ndirect\n0.675827 0.675827 0.176411 Cs\n0.783385 0.216615 0.000000 Cs\n0.283385 0.716615 0.500000 Cs\n0.324173 0.324173 0.823589 Cs\n0.824173 0.824173 0.676411 Cs\n0.216615 0.783385 0.000000 Cs\n0.175827 0.175827 0.323589 Cs\n0.716615 0.283385 0.500000 Cs\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Cs"
],
"chemical_system": "Cs",
"density": 1.8653542824309688,
"density_atomic": 0.008452193570209833,
"volume": 946.4998563445575,
"volume_molar": 71.24944205283381,
"formula_full": "Cs8",
"formula_reduced": "Cs",
"formula_anonymous": "A",
"energy": -6.73141096,
"energy_per_atom": -0.84142637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.73141096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.786000Z",
"spacegroup": 64
},
{
"id": "mp-768400",
"created_at": "2022-09-04T14:42:38.955193Z",
"structure_string": "Li16 Fe2 S12\n1.0\n3.405710 -5.898863 0.000000\n3.405710 5.898863 0.000000\n0.000000 0.000000 13.462002\nLi Fe S\n16 2 12\ndirect\n0.000000 0.686559 0.766714 Li\n0.000000 0.628591 0.129992 Li\n0.000000 0.371409 0.629992 Li\n0.000000 0.313441 0.266714 Li\n0.333333 0.666667 0.400802 Li\n0.333333 0.666667 0.900802 Li\n0.313441 0.313441 0.766714 Li\n0.371409 0.371409 0.129992 Li\n0.628591 0.628591 0.629992 Li\n0.313441 0.000000 0.266714 Li\n0.686559 0.686559 0.266714 Li\n0.371409 0.000000 0.629992 Li\n0.666667 0.333333 0.900802 Li\n0.666667 0.333333 0.400802 Li\n0.628591 0.000000 0.129992 Li\n0.686559 0.000000 0.766714 Li\n0.000000 0.000000 0.000076 Fe\n0.000000 0.000000 0.500076 Fe\n0.000000 0.694838 0.950791 S\n0.000000 0.305162 0.450791 S\n0.333333 0.666667 0.217264 S\n0.000000 0.000000 0.169616 S\n0.000000 0.000000 0.669616 S\n0.333333 0.666667 0.717264 S\n0.305162 0.305162 0.950791 S\n0.305162 0.000000 0.450791 S\n0.694838 0.694838 0.450791 S\n0.666667 0.333333 0.717264 S\n0.666667 0.333333 0.217264 S\n0.694838 0.000000 0.950791 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 1.8650837817518668,
"density_atomic": 0.05546329078978183,
"volume": 540.8983053981894,
"volume_molar": 10.857885773177884,
"formula_full": "Li16 Fe2 S12",
"formula_reduced": "Li8FeS6",
"formula_anonymous": "AB6C8",
"energy": -135.16503231000002,
"energy_per_atom": -4.505501077000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.12903231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.096000Z",
"spacegroup": 185
},
{
"id": "mp-734071",
"created_at": "2022-09-04T14:40:16.335181Z",
"structure_string": "Li4 Cr4 H8 O18\n1.0\n3.882451 6.817040 0.000000\n-3.882451 6.817040 0.000000\n0.000000 0.439681 8.944787\nLi Cr H O\n4 4 8 18\ndirect\n0.673518 0.557576 0.016898 Li\n0.557576 0.673518 0.516898 Li\n0.536490 0.360442 0.267758 Li\n0.360442 0.536490 0.767758 Li\n0.296482 0.968048 0.117068 Cr\n0.968048 0.296482 0.617068 Cr\n0.183389 0.682003 0.300692 Cr\n0.682003 0.183389 0.800692 Cr\n0.811933 0.390408 0.293167 H\n0.390408 0.811933 0.793167 H\n0.905407 0.273414 0.144870 H\n0.273414 0.905407 0.644870 H\n0.758116 0.838311 0.471980 H\n0.838311 0.758116 0.971980 H\n0.005135 0.550702 0.044236 H\n0.550702 0.005135 0.544236 H\n0.127774 0.915453 0.225632 O\n0.915453 0.127774 0.725632 O\n0.413406 0.797302 0.987711 O\n0.797302 0.413406 0.487711 O\n0.155674 0.188146 0.044244 O\n0.188146 0.155674 0.544244 O\n0.457698 0.964120 0.225410 O\n0.964120 0.457698 0.725410 O\n0.382336 0.592314 0.406364 O\n0.592314 0.382336 0.906364 O\n0.992963 0.704191 0.394198 O\n0.704191 0.992963 0.894198 O\n0.252604 0.521688 0.166108 O\n0.521688 0.252604 0.666108 O\n0.776659 0.359063 0.196186 O\n0.359063 0.776659 0.696186 O\n0.865874 0.631361 0.020477 O\n0.631361 0.865874 0.520477 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O",
"density": 1.8650759443610923,
"density_atomic": 0.07180870464189167,
"volume": 473.4802022896417,
"volume_molar": 8.386365956651462,
"formula_full": "Li4 Cr4 H8 O18",
"formula_reduced": "Li2Cr2H4O9",
"formula_anonymous": "A2B2C4D9",
"energy": -217.29999391,
"energy_per_atom": -6.391176291470589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.93799391,
"band_gap": 2.6469,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.290000Z",
"spacegroup": 9
}
]
}