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=volume&page=11550",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11548",
"results": [
{
"id": "mp-676473",
"created_at": "2022-09-04T14:39:25.409750Z",
"structure_string": "Te6 H6 S1 Cl26 O4\n1.0\n5.835040 6.670360 0.000000\n-5.835040 6.670360 0.000000\n0.000000 3.330492 17.514268\nTe H S Cl O\n6 6 1 26 4\ndirect\n0.925368 0.545343 0.461909 Te\n0.924012 0.545425 0.962514 Te\n0.925127 0.925127 0.272408 Te\n0.545343 0.925368 0.461909 Te\n0.545425 0.924012 0.962514 Te\n0.926316 0.926316 0.772316 Te\n0.699411 0.562425 0.281025 H\n0.560640 0.560640 0.348412 H\n0.562425 0.699411 0.281025 H\n0.703342 0.565847 0.786898 H\n0.565306 0.565306 0.855333 H\n0.565847 0.703342 0.786898 H\n0.454040 0.454040 0.646056 S\n0.898901 0.196432 0.268414 Cl\n0.537728 0.196135 0.447715 Cl\n0.935124 0.276819 0.467303 Cl\n0.537639 0.195208 0.948613 Cl\n0.900228 0.196981 0.768475 Cl\n0.196135 0.537728 0.447715 Cl\n0.898429 0.536986 0.097535 Cl\n0.933627 0.276758 0.967479 Cl\n0.920380 0.590152 0.295633 Cl\n0.590140 0.590140 0.458819 Cl\n0.195208 0.537639 0.948613 Cl\n0.900265 0.537348 0.596650 Cl\n0.196432 0.898901 0.268414 Cl\n0.536986 0.898429 0.097535 Cl\n0.923487 0.588813 0.796930 Cl\n0.589207 0.589207 0.964569 Cl\n0.276819 0.935124 0.467303 Cl\n0.934155 0.934155 0.139126 Cl\n0.590152 0.920380 0.295633 Cl\n0.537348 0.900265 0.596650 Cl\n0.196981 0.900228 0.768475 Cl\n0.886711 0.886711 0.442987 Cl\n0.276758 0.933627 0.967479 Cl\n0.934604 0.934604 0.639144 Cl\n0.588813 0.923487 0.796930 Cl\n0.887051 0.887051 0.942784 Cl\n0.505911 0.290918 0.659691 O\n0.290918 0.505911 0.659691 O\n0.582147 0.582147 0.290445 O\n0.585644 0.585644 0.796846 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Te",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-S-Te",
"density": 2.17952998667654,
"density_atomic": 0.031539394979345915,
"volume": 1363.3742824857372,
"volume_molar": 19.094027529518865,
"formula_full": "Te6 H6 S1 Cl26 O4",
"formula_reduced": "Te6H6S(Cl13O2)2",
"formula_anonymous": "AB4C6D6E26",
"energy": -159.29507701,
"energy_per_atom": -3.704536674651163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.58307701,
"band_gap": 2.7204,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.167000Z",
"spacegroup": 8
},
{
"id": "mp-1182466",
"created_at": "2022-09-04T14:44:52.294135Z",
"structure_string": "Bi2 C16 N8 Cl14\n1.0\n8.574874 0.000000 0.000000\n0.000000 9.847693 0.000000\n0.000000 0.000000 16.145650\nBi C N Cl\n2 16 8 14\ndirect\n0.849863 0.000000 0.500000 Bi\n0.150137 0.500000 0.000000 Bi\n0.115322 0.313576 0.634939 C\n0.115322 0.686424 0.365061 C\n0.884678 0.813576 0.865061 C\n0.884678 0.186424 0.134939 C\n0.869812 0.411915 0.696256 C\n0.869812 0.588085 0.303744 C\n0.130188 0.911915 0.803744 C\n0.130188 0.088085 0.196256 C\n0.566499 0.186784 0.957485 C\n0.566499 0.813216 0.042515 C\n0.433501 0.686784 0.542515 C\n0.433501 0.313216 0.457485 C\n0.361633 0.225375 0.850544 C\n0.361633 0.774625 0.149456 C\n0.638367 0.725375 0.649456 C\n0.638367 0.274625 0.350544 C\n0.982186 0.350704 0.671171 N\n0.982186 0.649296 0.328829 N\n0.017814 0.850704 0.828829 N\n0.017814 0.149296 0.171171 N\n0.451128 0.201475 0.911668 N\n0.451128 0.798525 0.088332 N\n0.548872 0.701475 0.588332 N\n0.548872 0.298525 0.411668 N\n0.841975 0.776410 0.605836 Cl\n0.841975 0.223590 0.394164 Cl\n0.158025 0.276410 0.894164 Cl\n0.158025 0.723590 0.105836 Cl\n0.153899 0.143919 0.651348 Cl\n0.153899 0.856081 0.348652 Cl\n0.846101 0.643919 0.848652 Cl\n0.846101 0.356081 0.151348 Cl\n0.667637 0.893134 0.403030 Cl\n0.667637 0.106866 0.596970 Cl\n0.332363 0.393134 0.096970 Cl\n0.332363 0.606866 0.903030 Cl\n0.395857 0.500000 0.500000 Cl\n0.604143 0.000000 0.000000 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Bi",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-N",
"density": 1.4841120317877183,
"density_atomic": 0.02933879072455594,
"volume": 1363.3827097897683,
"volume_molar": 20.526206470260536,
"formula_full": "Bi2 C16 N8 Cl14",
"formula_reduced": "BiC8N4Cl7",
"formula_anonymous": "AB4C7D8",
"energy": -224.7389382,
"energy_per_atom": -5.618473455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.2549382,
"band_gap": 0.7131000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.517000Z",
"spacegroup": 18
},
{
"id": "mp-1095870",
"created_at": "2022-09-04T14:44:23.439965Z",
"structure_string": "Ca2 Hg1 Ge1\n1.0\n-6.068015 6.305159 8.908799\n6.068015 -6.305159 8.908799\n6.068015 6.305159 -8.908799\nCa Hg Ge\n2 1 1\ndirect\n0.000000 0.229776 0.229776 Ca\n0.000000 0.770224 0.770224 Ca\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"Ge"
],
"chemical_system": "Ca-Ge-Hg",
"density": 0.4304042957749594,
"density_atomic": 0.002933851656558215,
"volume": 1363.3954501614148,
"volume_molar": 205.26398281039013,
"formula_full": "Ca2 Hg1 Ge1",
"formula_reduced": "Ca2HgGe",
"formula_anonymous": "ABC2",
"energy": -4.70424148,
"energy_per_atom": -1.17606037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.70424148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.99912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.619000Z",
"spacegroup": 71
},
{
"id": "mp-1203930",
"created_at": "2022-09-04T14:44:28.616317Z",
"structure_string": "Sm8 N24 O72\n1.0\n8.339112 6.592081 0.000000\n-8.339112 6.592081 0.000000\n0.000000 3.327211 12.401980\nSm N O\n8 24 72\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.000000 Sm\n0.721060 0.278940 0.250000 Sm\n0.278940 0.721060 0.750000 Sm\n0.763375 0.779701 0.255328 Sm\n0.220299 0.236625 0.244672 Sm\n0.236625 0.220299 0.744672 Sm\n0.779701 0.763375 0.755328 Sm\n0.640037 0.491863 0.358428 N\n0.508137 0.359963 0.141572 N\n0.359963 0.508137 0.641572 N\n0.491863 0.640037 0.858428 N\n0.744330 0.178529 0.042961 N\n0.821471 0.255670 0.457039 N\n0.255670 0.821471 0.957039 N\n0.178529 0.744330 0.542961 N\n0.756077 0.541954 0.630412 N\n0.458046 0.243923 0.869588 N\n0.243923 0.458046 0.369588 N\n0.541954 0.756077 0.130412 N\n0.001849 0.680727 0.293511 N\n0.319273 0.998151 0.206489 N\n0.998151 0.319273 0.706489 N\n0.680727 0.001849 0.793511 N\n0.830959 0.863719 0.521969 N\n0.136281 0.169041 0.978031 N\n0.169041 0.136281 0.478031 N\n0.863719 0.830959 0.021969 N\n0.615884 0.974259 0.322440 N\n0.025741 0.384116 0.177560 N\n0.384116 0.025741 0.677560 N\n0.974259 0.615884 0.822440 N\n0.726223 0.523476 0.267874 O\n0.476524 0.273777 0.232126 O\n0.273777 0.476524 0.732126 O\n0.523476 0.726223 0.767874 O\n0.587653 0.371768 0.397131 O\n0.628232 0.412347 0.102869 O\n0.412347 0.628232 0.602869 O\n0.371768 0.587653 0.897131 O\n0.615634 0.583959 0.400850 O\n0.416041 0.384366 0.099150 O\n0.384366 0.416041 0.599150 O\n0.583959 0.615634 0.900850 O\n0.630775 0.147617 0.109921 O\n0.852383 0.369225 0.390079 O\n0.369225 0.852383 0.890079 O\n0.147617 0.630775 0.609921 O\n0.750891 0.129461 0.961490 O\n0.870539 0.249109 0.538510 O\n0.249109 0.870539 0.038510 O\n0.129461 0.750891 0.461490 O\n0.839426 0.255502 0.065758 O\n0.744498 0.160574 0.434242 O\n0.160574 0.744498 0.934242 O\n0.255502 0.839426 0.565758 O\n0.744795 0.457625 0.572861 O\n0.542375 0.255205 0.927139 O\n0.255205 0.542375 0.427139 O\n0.457625 0.744795 0.072861 O\n0.871826 0.623141 0.619406 O\n0.376859 0.128174 0.880594 O\n0.128174 0.376859 0.380594 O\n0.623141 0.871826 0.119406 O\n0.663667 0.553491 0.698402 O\n0.446509 0.336333 0.801598 O\n0.336333 0.446509 0.301598 O\n0.553491 0.663667 0.198402 O\n0.089974 0.621464 0.298722 O\n0.378536 0.910026 0.201278 O\n0.910026 0.378536 0.701278 O\n0.621464 0.089974 0.798722 O\n0.000527 0.763358 0.212415 O\n0.236642 0.999473 0.287585 O\n0.999473 0.236642 0.787585 O\n0.763358 0.000527 0.712415 O\n0.905436 0.654773 0.376055 O\n0.345227 0.094564 0.123945 O\n0.094564 0.345227 0.623945 O\n0.654773 0.905436 0.876055 O\n0.714268 0.806697 0.577336 O\n0.193303 0.285732 0.922664 O\n0.285732 0.193303 0.422664 O\n0.806697 0.714268 0.077336 O\n0.853705 0.888804 0.421334 O\n0.111196 0.146295 0.078666 O\n0.146295 0.111196 0.578666 O\n0.888804 0.853705 0.921334 O\n0.921864 0.890690 0.574987 O\n0.109310 0.078136 0.925013 O\n0.078136 0.109310 0.425013 O\n0.890690 0.921864 0.074987 O\n0.572553 0.850950 0.353452 O\n0.149050 0.427447 0.146548 O\n0.427447 0.149050 0.646548 O\n0.850950 0.572553 0.853452 O\n0.548461 0.053302 0.341198 O\n0.946698 0.451539 0.158802 O\n0.451539 0.946698 0.658802 O\n0.053302 0.548461 0.841198 O\n0.735770 0.021186 0.266916 O\n0.978814 0.264230 0.233084 O\n0.264230 0.978814 0.733084 O\n0.021186 0.735770 0.766916 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Sm",
"N",
"O"
],
"chemical_system": "N-O-Sm",
"density": 3.277170552095187,
"density_atomic": 0.0762728501159083,
"volume": 1363.5258134704031,
"volume_molar": 7.895523440973338,
"formula_full": "Sm8 N24 O72",
"formula_reduced": "Sm(NO3)3",
"formula_anonymous": "AB3C9",
"energy": -743.87579959,
"energy_per_atom": -7.152651919134616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -694.41179959,
"band_gap": 3.1535,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.155000Z",
"spacegroup": 15
},
{
"id": "mp-1182696",
"created_at": "2022-09-04T14:43:59.611762Z",
"structure_string": "Cs4 Nb12 P12 O60\n1.0\n6.595136 0.000000 0.000000\n0.000000 13.207155 0.000000\n0.000000 0.000000 15.654813\nCs Nb P O\n4 12 12 60\ndirect\n0.000000 0.016428 0.332218 Cs\n0.500000 0.483572 0.832218 Cs\n0.500000 0.516428 0.167782 Cs\n0.000000 0.983572 0.667782 Cs\n0.500000 0.854420 0.526607 Nb\n0.000000 0.645580 0.026607 Nb\n0.000000 0.354420 0.973393 Nb\n0.000000 0.573035 0.636686 Nb\n0.500000 0.793593 0.768447 Nb\n0.500000 0.206407 0.231553 Nb\n0.000000 0.426965 0.363314 Nb\n0.000000 0.293593 0.731553 Nb\n0.500000 0.926965 0.136686 Nb\n0.500000 0.073035 0.863314 Nb\n0.500000 0.145580 0.473393 Nb\n0.000000 0.706407 0.268447 Nb\n0.500000 0.278185 0.008591 P\n0.000000 0.221815 0.508591 P\n0.000000 0.737926 0.806577 P\n0.500000 0.586478 0.569670 P\n0.500000 0.413522 0.430330 P\n0.000000 0.086478 0.930330 P\n0.500000 0.762074 0.306577 P\n0.000000 0.262074 0.193423 P\n0.000000 0.778185 0.491409 P\n0.000000 0.913522 0.069670 P\n0.500000 0.237926 0.693423 P\n0.500000 0.721815 0.991409 P\n0.000000 0.355619 0.257976 O\n0.685422 0.303775 0.715113 O\n0.500000 0.310563 0.471234 O\n0.000000 0.326349 0.461470 O\n0.195110 0.936971 0.119858 O\n0.314578 0.303775 0.715113 O\n0.500000 0.826349 0.038530 O\n0.500000 0.332862 0.264675 O\n0.500000 0.689437 0.528766 O\n0.000000 0.441383 0.665715 O\n0.000000 0.357037 0.850258 O\n0.804890 0.063029 0.880142 O\n0.000000 0.167138 0.764675 O\n0.000000 0.810563 0.028766 O\n0.814638 0.842112 0.519897 O\n0.500000 0.187251 0.606388 O\n0.500000 0.857037 0.649742 O\n0.195110 0.063029 0.880142 O\n0.814578 0.196225 0.215113 O\n0.500000 0.667138 0.735325 O\n0.500000 0.739370 0.895641 O\n0.500000 0.260630 0.104359 O\n0.185362 0.157888 0.480103 O\n0.304890 0.436971 0.380142 O\n0.814638 0.157888 0.480103 O\n0.500000 0.500000 0.500000 O\n0.185422 0.196225 0.215113 O\n0.804890 0.936971 0.119858 O\n0.685422 0.696225 0.284887 O\n0.685362 0.657888 0.019897 O\n0.500000 0.142963 0.350258 O\n0.500000 0.144381 0.757976 O\n0.500000 0.058617 0.165715 O\n0.500000 0.941383 0.834285 O\n0.000000 0.687251 0.893612 O\n0.314638 0.657888 0.019897 O\n0.695110 0.436971 0.380142 O\n0.000000 0.239370 0.604359 O\n0.314578 0.696225 0.284887 O\n0.314638 0.342112 0.980103 O\n0.304890 0.563029 0.619858 O\n0.185422 0.803775 0.784887 O\n0.000000 0.760630 0.395641 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.814578 0.803775 0.784887 O\n0.185362 0.842112 0.519897 O\n0.500000 0.173651 0.961470 O\n0.000000 0.832862 0.235325 O\n0.000000 0.558617 0.334285 O\n0.000000 0.644381 0.742024 O\n0.500000 0.855619 0.242024 O\n0.000000 0.189437 0.971234 O\n0.000000 0.642963 0.149742 O\n0.000000 0.000000 0.000000 O\n0.000000 0.673651 0.538530 O\n0.000000 0.312749 0.106388 O\n0.685362 0.342112 0.980103 O\n0.695110 0.563029 0.619858 O\n0.500000 0.812749 0.393612 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Cs",
"Nb",
"P",
"O"
],
"chemical_system": "Cs-Nb-O-P",
"density": 3.6267230114757534,
"density_atomic": 0.06453595742891088,
"volume": 1363.580916839047,
"volume_molar": 9.331450248698404,
"formula_full": "Cs4 Nb12 P12 O60",
"formula_reduced": "CsNb3(PO5)3",
"formula_anonymous": "AB3C3D15",
"energy": -733.8287574600001,
"energy_per_atom": -8.338963152954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.60875746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7089155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.810000Z",
"spacegroup": 58
},
{
"id": "mp-2650",
"created_at": "2022-09-04T14:44:10.688987Z",
"structure_string": "P16 S28\n1.0\n18.731907 0.000000 0.000000\n0.000000 7.503312 0.000000\n0.000000 6.458647 9.702002\nP S\n16 28\ndirect\n0.623779 0.397790 0.285216 P\n0.123779 0.602210 0.214784 P\n0.376221 0.602210 0.714784 P\n0.876221 0.397790 0.785216 P\n0.704361 0.111587 0.348793 P\n0.204361 0.888413 0.151207 P\n0.295639 0.888413 0.651207 P\n0.795639 0.111587 0.848793 P\n0.546161 0.022121 0.261462 P\n0.046161 0.977879 0.238538 P\n0.453839 0.977879 0.738538 P\n0.953839 0.022121 0.761462 P\n0.669943 0.388337 0.014614 P\n0.169943 0.611663 0.485386 P\n0.330057 0.611663 0.985386 P\n0.830057 0.388337 0.514614 P\n0.582243 0.182265 0.053140 S\n0.082243 0.817735 0.446860 S\n0.417757 0.817735 0.946860 S\n0.917757 0.182265 0.553140 S\n0.467492 0.840248 0.283969 S\n0.967492 0.159752 0.216031 S\n0.532508 0.159752 0.716031 S\n0.032508 0.840248 0.783969 S\n0.696696 0.526727 0.823180 S\n0.196696 0.473273 0.676820 S\n0.303304 0.473273 0.176820 S\n0.803304 0.526727 0.323180 S\n0.523075 0.253880 0.305407 S\n0.023075 0.746120 0.194593 S\n0.476925 0.746120 0.694593 S\n0.976925 0.253880 0.805407 S\n0.633399 0.859889 0.394464 S\n0.133399 0.140111 0.105536 S\n0.366601 0.140111 0.605536 S\n0.866601 0.859889 0.894464 S\n0.752266 0.210901 0.156980 S\n0.252266 0.789099 0.343020 S\n0.247734 0.789099 0.843020 S\n0.747734 0.210901 0.656980 S\n0.642061 0.603984 0.069854 S\n0.142061 0.396016 0.430146 S\n0.357939 0.396016 0.930146 S\n0.857939 0.603984 0.569854 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
"P",
"S"
],
"chemical_system": "P-S",
"density": 1.6967919896185686,
"density_atomic": 0.03226683128230883,
"volume": 1363.629406774882,
"volume_molar": 18.66356416380372,
"formula_full": "P16 S28",
"formula_reduced": "P4S7",
"formula_anonymous": "A4B7",
"energy": -224.37354972,
"energy_per_atom": -5.099398857272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.28954972,
"band_gap": 2.7617,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.756000Z",
"spacegroup": 14
},
{
"id": "mp-705900",
"created_at": "2022-09-04T14:44:56.685009Z",
"structure_string": "Hf3 Tl10 Mo12 Pb1 O48\n1.0\n13.547379 -5.466293 0.000000\n13.547379 5.466293 0.000000\n11.341760 0.000000 9.207406\nHf Tl Mo Pb O\n3 10 12 1 48\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250813 0.250813 0.250813 Hf\n0.749187 0.749187 0.749187 Hf\n0.146756 0.146756 0.146756 Tl\n0.373582 0.373582 0.373582 Tl\n0.360517 0.143762 0.757905 Tl\n0.757905 0.360517 0.143762 Tl\n0.143762 0.757905 0.360517 Tl\n0.856238 0.242095 0.639483 Tl\n0.242095 0.639483 0.856238 Tl\n0.639483 0.856238 0.242095 Tl\n0.626418 0.626418 0.626418 Tl\n0.853244 0.853244 0.853244 Tl\n0.249971 0.041342 0.614175 Mo\n0.614175 0.249971 0.041342 Mo\n0.041342 0.614175 0.249971 Mo\n0.767410 0.108372 0.517265 Mo\n0.108372 0.517265 0.767410 Mo\n0.517265 0.767410 0.108372 Mo\n0.482735 0.232590 0.891628 Mo\n0.891628 0.482735 0.232590 Mo\n0.232590 0.891628 0.482735 Mo\n0.958658 0.385825 0.750029 Mo\n0.385825 0.750029 0.958658 Mo\n0.750029 0.958658 0.385825 Mo\n0.500000 0.500000 0.500000 Pb\n0.290748 0.043911 0.326811 O\n0.326811 0.290748 0.043911 O\n0.043911 0.326811 0.290748 O\n0.096196 0.016457 0.795783 O\n0.192776 0.187030 0.462994 O\n0.462994 0.192776 0.187030 O\n0.795783 0.096196 0.016457 O\n0.187030 0.462994 0.192776 O\n0.340322 0.086854 0.604482 O\n0.604482 0.340322 0.086854 O\n0.629228 0.122677 0.404954 O\n0.016457 0.795783 0.096196 O\n0.086854 0.604482 0.340322 O\n0.122677 0.404954 0.629228 O\n0.900332 0.083511 0.352934 O\n0.404954 0.629228 0.122677 O\n0.083511 0.352934 0.900332 O\n0.613041 0.275448 0.485410 O\n0.435853 0.163011 0.875513 O\n0.275448 0.485410 0.613041 O\n0.836989 0.124487 0.564147 O\n0.485410 0.613041 0.275448 O\n0.875513 0.435853 0.163011 O\n0.352934 0.900332 0.083511 O\n0.647066 0.099668 0.916489 O\n0.124487 0.564147 0.836989 O\n0.514590 0.386959 0.724552 O\n0.163011 0.875513 0.435853 O\n0.724552 0.514590 0.386959 O\n0.564147 0.836989 0.124487 O\n0.386959 0.724552 0.514590 O\n0.916489 0.647066 0.099668 O\n0.595046 0.370772 0.877323 O\n0.099668 0.916489 0.647066 O\n0.877323 0.595046 0.370772 O\n0.913146 0.395518 0.659678 O\n0.983543 0.204217 0.903804 O\n0.370772 0.877323 0.595046 O\n0.395518 0.659678 0.913146 O\n0.659678 0.913146 0.395518 O\n0.812970 0.537006 0.807224 O\n0.204217 0.903804 0.983543 O\n0.537006 0.807224 0.812970 O\n0.807224 0.812970 0.537006 O\n0.903804 0.983543 0.204217 O\n0.956089 0.673189 0.709252 O\n0.673189 0.709252 0.956089 O\n0.709252 0.956089 0.673189 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Hf",
"Tl",
"Mo",
"Pb",
"O"
],
"chemical_system": "Hf-Mo-O-Pb-Tl",
"density": 5.730108680483034,
"density_atomic": 0.05426455461987347,
"volume": 1363.6894381309223,
"volume_molar": 11.097742904526658,
"formula_full": "Hf3 Tl10 Mo12 Pb1 O48",
"formula_reduced": "Hf3Tl10Mo12PbO48",
"formula_anonymous": "AB3C10D12E48",
"energy": -578.47174537,
"energy_per_atom": -7.817185748243244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.07174537,
"band_gap": 2.8317,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0835462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.334000Z",
"spacegroup": 148
},
{
"id": "mp-1096500",
"created_at": "2022-09-04T14:43:24.469524Z",
"structure_string": "Tl1 In1 Hg2\n1.0\n-6.140723 6.281131 8.838923\n6.140723 -6.281131 8.838923\n6.140723 6.281131 -8.838923\nTl In Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.000000 0.246436 0.246436 Hg\n0.000000 0.753564 0.753564 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"In",
"Hg"
],
"chemical_system": "Hg-In-Tl",
"density": 0.8771923341176318,
"density_atomic": 0.002933210904544509,
"volume": 1363.6932802215767,
"volume_molar": 205.30882217401148,
"formula_full": "Tl1 In1 Hg2",
"formula_reduced": "TlInHg2",
"formula_anonymous": "ABC2",
"energy": -2.83333866,
"energy_per_atom": -0.708334665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.83333866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6775584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.254000Z",
"spacegroup": 71
},
{
"id": "mp-1192894",
"created_at": "2022-09-04T14:47:27.553212Z",
"structure_string": "Cs8 Co4 I16\n1.0\n8.365646 0.000000 0.000000\n0.000000 11.131072 0.000000\n0.000000 0.000000 14.644960\nCs Co I\n8 4 16\ndirect\n0.250000 0.522804 0.336470 Cs\n0.250000 0.022804 0.163530 Cs\n0.750000 0.477196 0.663530 Cs\n0.750000 0.977196 0.836470 Cs\n0.250000 0.868366 0.601978 Cs\n0.250000 0.368366 0.898022 Cs\n0.750000 0.131634 0.398022 Cs\n0.750000 0.631634 0.101978 Cs\n0.250000 0.261181 0.577571 Co\n0.250000 0.761181 0.922429 Co\n0.750000 0.738819 0.422429 Co\n0.750000 0.238819 0.077571 Co\n0.250000 0.492200 0.602489 I\n0.250000 0.992200 0.897511 I\n0.750000 0.507800 0.397511 I\n0.750000 0.007800 0.102489 I\n0.250000 0.188467 0.409299 I\n0.250000 0.688467 0.090701 I\n0.750000 0.811533 0.590701 I\n0.750000 0.311533 0.909299 I\n0.503357 0.171357 0.651111 I\n0.996643 0.671357 0.848889 I\n0.003357 0.828643 0.348889 I\n0.496643 0.328643 0.151111 I\n0.496643 0.828643 0.348889 I\n0.003357 0.328643 0.151111 I\n0.996643 0.171357 0.651111 I\n0.503357 0.671357 0.848889 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Co",
"I"
],
"chemical_system": "Co-Cs-I",
"density": 4.0541205461048015,
"density_atomic": 0.020532099797735036,
"volume": 1363.71828872022,
"volume_molar": 29.330369613069585,
"formula_full": "Cs8 Co4 I16",
"formula_reduced": "Cs2CoI4",
"formula_anonymous": "AB2C4",
"energy": -89.67728077999999,
"energy_per_atom": -3.2027600278571424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.61328078,
"band_gap": 0.1722000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9042749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.969000Z",
"spacegroup": 62
},
{
"id": "mp-1227858",
"created_at": "2022-09-04T14:47:39.983800Z",
"structure_string": "Ca24 Al8 Fe16 O60\n1.0\n5.442769 0.000000 0.000000\n0.002446 15.696908 0.000000\n0.007298 6.237431 15.963085\nCa Al Fe O\n24 8 16 60\ndirect\n0.984977 0.892091 0.213577 Ca\n0.985044 0.893569 0.544239 Ca\n0.983716 0.893130 0.880941 Ca\n0.486305 0.607385 0.454319 Ca\n0.483561 0.605697 0.787875 Ca\n0.486583 0.607117 0.121481 Ca\n0.011186 0.389886 0.358873 Ca\n0.011440 0.388896 0.692243 Ca\n0.011564 0.389675 0.026281 Ca\n0.511999 0.110244 0.307200 Ca\n0.511521 0.111032 0.640725 Ca\n0.512069 0.110218 0.974175 Ca\n0.011402 0.111125 0.451463 Ca\n0.011476 0.110186 0.786077 Ca\n0.011272 0.110230 0.118842 Ca\n0.511915 0.389653 0.214366 Ca\n0.512140 0.389858 0.547335 Ca\n0.511508 0.388988 0.881387 Ca\n0.984982 0.607928 0.308275 Ca\n0.985031 0.606438 0.639970 Ca\n0.983708 0.606837 0.976372 Ca\n0.486276 0.892657 0.359206 Ca\n0.483588 0.894300 0.691681 Ca\n0.486571 0.892870 0.026234 Ca\n0.943574 0.749999 0.439795 Al\n0.943949 0.750029 0.106601 Al\n0.555127 0.249970 0.109394 Al\n0.555130 0.249967 0.775939 Al\n0.555052 0.250056 0.442506 Al\n0.054627 0.250001 0.224409 Al\n0.054726 0.249789 0.891137 Al\n0.054761 0.250208 0.557498 Al\n0.500686 0.004660 0.498699 Fe\n0.501085 0.003938 0.832420 Fe\n0.500604 0.003691 0.165841 Fe\n0.000826 0.498651 0.500315 Fe\n0.001004 0.495590 0.834570 Fe\n0.000843 0.498767 0.167491 Fe\n0.500623 0.496287 0.334998 Fe\n0.500682 0.495339 0.668505 Fe\n0.501089 0.495996 0.001743 Fe\n0.000754 0.001456 0.332697 Fe\n0.001022 0.004498 0.664887 Fe\n0.000889 0.001208 0.000014 Fe\n0.442768 0.749975 0.893519 Fe\n0.442850 0.750000 0.558362 Fe\n0.442509 0.750007 0.224651 Fe\n0.943040 0.750009 0.772753 Fe\n0.752582 0.019682 0.576185 O\n0.752422 0.018519 0.910828 O\n0.752121 0.017554 0.244041 O\n0.251149 0.483030 0.422849 O\n0.252427 0.479459 0.757158 O\n0.251442 0.482943 0.089884 O\n0.249735 0.513119 0.246633 O\n0.249462 0.513175 0.579582 O\n0.249778 0.512164 0.913527 O\n0.749547 0.986908 0.087447 O\n0.749154 0.987189 0.420077 O\n0.749844 0.987685 0.753406 O\n0.249741 0.986900 0.088716 O\n0.249446 0.986847 0.421700 O\n0.249715 0.987835 0.754942 O\n0.749536 0.513069 0.245383 O\n0.749170 0.512807 0.578193 O\n0.749757 0.512296 0.911899 O\n0.752160 0.482476 0.422390 O\n0.752589 0.480321 0.756006 O\n0.752421 0.481431 0.089863 O\n0.252441 0.020543 0.576754 O\n0.251452 0.017043 0.911853 O\n0.251156 0.016974 0.244879 O\n0.088418 0.749999 0.202045 O\n0.088663 0.750003 0.535177 O\n0.085332 0.749983 0.876481 O\n0.612676 0.750001 0.124948 O\n0.612439 0.750018 0.458431 O\n0.585516 0.749996 0.789831 O\n0.883319 0.250243 0.466562 O\n0.883456 0.249915 0.800170 O\n0.883439 0.249874 0.133488 O\n0.383397 0.250225 0.533167 O\n0.383348 0.249755 0.866782 O\n0.383323 0.249996 0.200119 O\n0.520261 0.859280 0.238838 O\n0.520770 0.860072 0.571501 O\n0.526222 0.859794 0.905839 O\n0.019166 0.645734 0.427614 O\n0.026385 0.640062 0.760242 O\n0.019612 0.645249 0.095244 O\n0.490197 0.353040 0.358471 O\n0.490595 0.352180 0.691174 O\n0.490257 0.352501 0.025419 O\n0.990280 0.147054 0.308233 O\n0.990461 0.148009 0.641967 O\n0.990328 0.147040 0.975437 O\n0.490621 0.147961 0.425889 O\n0.490265 0.147269 0.760491 O\n0.490283 0.147107 0.093789 O\n0.990438 0.352675 0.240176 O\n0.990202 0.353082 0.572927 O\n0.990459 0.352079 0.907333 O\n0.520280 0.640684 0.311718 O\n0.520729 0.639966 0.644860 O\n0.526280 0.640098 0.979095 O\n0.019217 0.854269 0.358110 O\n0.026434 0.859981 0.686907 O\n0.019634 0.854740 0.025447 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Ca-Fe-O",
"density": 3.6907449873870015,
"density_atomic": 0.07919046879022276,
"volume": 1363.8004882392388,
"volume_molar": 7.604628248827241,
"formula_full": "Ca24 Al8 Fe16 O60",
"formula_reduced": "Ca6Al2Fe4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -807.5574262800001,
"energy_per_atom": -7.477383576666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -730.24142628,
"band_gap": 0.7553000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.2747647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.735000Z",
"spacegroup": 1
},
{
"id": "mp-557863",
"created_at": "2022-09-04T14:47:24.265748Z",
"structure_string": "K4 Ag8 Pt6 N24 O48\n1.0\n24.140786 0.000000 0.000000\n0.000000 7.286332 0.000000\n0.000000 6.039532 7.753382\nK Ag Pt N O\n4 8 6 24 48\ndirect\n0.634038 0.668803 0.935770 K\n0.865962 0.668803 0.435770 K\n0.365962 0.331197 0.064230 K\n0.134038 0.331197 0.564230 K\n0.526161 0.234050 0.393992 Ag\n0.817363 0.426648 0.183761 Ag\n0.473839 0.765950 0.606008 Ag\n0.317363 0.573352 0.316239 Ag\n0.682637 0.426648 0.683761 Ag\n0.182637 0.573352 0.816239 Ag\n0.026161 0.765950 0.106008 Ag\n0.973839 0.234050 0.893992 Ag\n0.323979 0.178114 0.707064 Pt\n0.000000 0.000000 0.500000 Pt\n0.823979 0.821886 0.792936 Pt\n0.676021 0.821886 0.292936 Pt\n0.500000 0.000000 0.000000 Pt\n0.176021 0.178114 0.207064 Pt\n0.266500 0.927667 0.778981 N\n0.766500 0.072333 0.721019 N\n0.377304 0.022940 0.642316 N\n0.270483 0.332829 0.768537 N\n0.229517 0.332829 0.268537 N\n0.382948 0.423869 0.644310 N\n0.568020 0.213209 0.904027 N\n0.117052 0.423869 0.144310 N\n0.068020 0.786791 0.595973 N\n0.931980 0.213209 0.404027 N\n0.622696 0.977060 0.357684 N\n0.005225 0.988595 0.713353 N\n0.733500 0.072333 0.221019 N\n0.617052 0.576131 0.355690 N\n0.505225 0.011405 0.786647 N\n0.122696 0.022940 0.142316 N\n0.494775 0.988595 0.213353 N\n0.431980 0.786791 0.095973 N\n0.877304 0.977060 0.857684 N\n0.233500 0.927667 0.278981 N\n0.729517 0.667171 0.231463 N\n0.882948 0.576131 0.855690 N\n0.994775 0.011405 0.286647 N\n0.770483 0.667171 0.731463 N\n0.022239 0.162651 0.698573 O\n0.410734 0.409791 0.757779 O\n0.609792 0.407054 0.511185 O\n0.890208 0.407054 0.011185 O\n0.089266 0.409791 0.257779 O\n0.227756 0.734246 0.421574 O\n0.390208 0.592946 0.488815 O\n0.492309 0.194536 0.641527 O\n0.007691 0.194536 0.141527 O\n0.935181 0.416610 0.353492 O\n0.897545 0.172555 0.740206 O\n0.977761 0.837349 0.301427 O\n0.280894 0.299525 0.273984 O\n0.288085 0.466596 0.797480 O\n0.788085 0.533404 0.702520 O\n0.272244 0.734246 0.921574 O\n0.435181 0.583390 0.146508 O\n0.589266 0.590209 0.242221 O\n0.719106 0.700475 0.726016 O\n0.109792 0.592946 0.988815 O\n0.522239 0.837349 0.801427 O\n0.602455 0.172555 0.240206 O\n0.387213 0.865633 0.106799 O\n0.564819 0.416610 0.853492 O\n0.780894 0.700475 0.226016 O\n0.273604 0.967631 0.183112 O\n0.219106 0.299525 0.773984 O\n0.890602 0.875690 0.010722 O\n0.397545 0.827445 0.759794 O\n0.910734 0.590209 0.742221 O\n0.102455 0.827445 0.259794 O\n0.211915 0.466596 0.297480 O\n0.992309 0.805464 0.858473 O\n0.109398 0.124310 0.989278 O\n0.773604 0.032369 0.316888 O\n0.226396 0.967631 0.683112 O\n0.064819 0.583390 0.646508 O\n0.887213 0.134367 0.393201 O\n0.390602 0.124310 0.489278 O\n0.612787 0.134367 0.893201 O\n0.772244 0.265754 0.578426 O\n0.112787 0.865633 0.606799 O\n0.711915 0.533404 0.202520 O\n0.477761 0.162651 0.198573 O\n0.727756 0.265754 0.078426 O\n0.507691 0.805464 0.358473 O\n0.726396 0.032369 0.816888 O\n0.609398 0.875690 0.510722 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"K",
"Ag",
"Pt",
"N",
"O"
],
"chemical_system": "Ag-K-N-O-Pt",
"density": 4.01067827995523,
"density_atomic": 0.06599195063052886,
"volume": 1363.8026932085359,
"volume_molar": 9.125568652632108,
"formula_full": "K4 Ag8 Pt6 N24 O48",
"formula_reduced": "K2Ag4Pt3(NO2)12",
"formula_anonymous": "A2B3C4D12E24",
"energy": -569.93750891,
"energy_per_atom": -6.332638987888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -536.96150891,
"band_gap": 1.6828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0196786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.677000Z",
"spacegroup": 14
},
{
"id": "mp-600014",
"created_at": "2022-09-04T14:46:36.709097Z",
"structure_string": "Si24 O48\n1.0\n7.632197 0.000000 0.000000\n0.000000 13.110486 0.000000\n0.000000 0.000000 13.630013\nSi O\n24 48\ndirect\n0.046443 0.629974 0.663884 Si\n0.546443 0.870026 0.836116 Si\n0.953557 0.129974 0.336116 Si\n0.453557 0.370026 0.163884 Si\n0.953557 0.370026 0.336116 Si\n0.453557 0.129974 0.163884 Si\n0.046443 0.870026 0.663884 Si\n0.546443 0.629974 0.836116 Si\n0.658940 0.557030 0.628062 Si\n0.158940 0.942970 0.871938 Si\n0.341060 0.057030 0.371938 Si\n0.841060 0.442970 0.128062 Si\n0.341060 0.442970 0.371938 Si\n0.841060 0.057030 0.128062 Si\n0.658940 0.942970 0.628062 Si\n0.158940 0.557030 0.871938 Si\n0.337578 0.631456 0.502720 Si\n0.837578 0.868544 0.997280 Si\n0.662422 0.131456 0.497280 Si\n0.162422 0.368544 0.002720 Si\n0.662422 0.368544 0.497280 Si\n0.162422 0.131456 0.002720 Si\n0.337578 0.868544 0.502720 Si\n0.837578 0.631456 0.997280 Si\n0.529828 0.616950 0.552562 O\n0.029828 0.883050 0.947438 O\n0.470172 0.116950 0.447438 O\n0.970172 0.383050 0.052562 O\n0.470172 0.383050 0.447438 O\n0.970172 0.116950 0.052562 O\n0.529828 0.883050 0.552562 O\n0.029828 0.616950 0.947438 O\n0.079121 0.560766 0.761232 O\n0.579121 0.939234 0.738768 O\n0.920879 0.060766 0.238768 O\n0.420879 0.439234 0.261232 O\n0.920879 0.439234 0.238768 O\n0.420879 0.060766 0.261232 O\n0.079121 0.939234 0.761232 O\n0.579121 0.560766 0.738768 O\n0.848690 0.612734 0.623893 O\n0.348690 0.887266 0.876107 O\n0.151310 0.112734 0.376107 O\n0.651310 0.387266 0.123893 O\n0.151310 0.387266 0.376107 O\n0.651310 0.112734 0.123893 O\n0.848690 0.887266 0.623893 O\n0.348690 0.612734 0.876107 O\n0.184768 0.596259 0.579156 O\n0.684768 0.903741 0.920844 O\n0.815232 0.096259 0.420844 O\n0.315232 0.403741 0.079156 O\n0.815232 0.403741 0.420844 O\n0.315232 0.096259 0.079156 O\n0.184768 0.903741 0.579156 O\n0.684768 0.596259 0.920844 O\n0.322875 0.562151 0.403992 O\n0.822875 0.937849 0.096008 O\n0.677125 0.062151 0.596008 O\n0.177125 0.437849 0.903992 O\n0.677125 0.437849 0.596008 O\n0.177125 0.062151 0.903992 O\n0.322875 0.937849 0.403992 O\n0.822875 0.562151 0.096008 O\n0.074749 0.750000 0.691681 O\n0.574749 0.750000 0.808319 O\n0.925251 0.250000 0.308319 O\n0.425251 0.250000 0.191681 O\n0.312149 0.750000 0.471614 O\n0.812149 0.750000 0.028386 O\n0.687851 0.250000 0.528386 O\n0.187851 0.250000 0.971614 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7557258854607638,
"density_atomic": 0.052791969392374904,
"volume": 1363.8437972423783,
"volume_molar": 11.407304613397919,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -602.17350865,
"energy_per_atom": -8.363520953472223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.19750865,
"band_gap": 5.7274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.527000Z",
"spacegroup": 62
}
]
}