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=-is_theoretical&page=12189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12187",
"results": [
{
"id": "mp-1199374",
"created_at": "2022-09-04T14:39:27.307370Z",
"structure_string": "Ta4 H36 N12 F20\n1.0\n5.470693 0.000000 0.000000\n0.000000 12.163347 0.000000\n-0.786037 0.000000 10.463181\nTa H N F\n4 36 12 20\ndirect\n0.463758 0.365638 0.764680 Ta\n0.536242 0.865638 0.735320 Ta\n0.536242 0.634362 0.235320 Ta\n0.463758 0.134362 0.264680 Ta\n0.040025 0.467380 0.652368 H\n0.959975 0.967380 0.847632 H\n0.959975 0.532620 0.347632 H\n0.040025 0.032620 0.152368 H\n0.267372 0.511658 0.567855 H\n0.732628 0.011658 0.932145 H\n0.732628 0.488342 0.432145 H\n0.267372 0.988342 0.067855 H\n0.221925 0.568896 0.707685 H\n0.778075 0.068896 0.792315 H\n0.778075 0.431104 0.292315 H\n0.221925 0.931104 0.207685 H\n0.552652 0.389904 0.033190 H\n0.447348 0.889904 0.466810 H\n0.447348 0.610096 0.966810 H\n0.552652 0.110096 0.533190 H\n0.687610 0.272536 0.003003 H\n0.312390 0.772536 0.496997 H\n0.312390 0.727464 0.996997 H\n0.687610 0.227464 0.503003 H\n0.817329 0.390304 0.967817 H\n0.182671 0.890304 0.532183 H\n0.182671 0.609696 0.032183 H\n0.817329 0.109696 0.467817 H\n0.343891 0.140706 0.800162 H\n0.656109 0.640706 0.699838 H\n0.656109 0.859294 0.199838 H\n0.343891 0.359294 0.300162 H\n0.111774 0.221445 0.827738 H\n0.888226 0.721445 0.672262 H\n0.888226 0.778555 0.172262 H\n0.111774 0.278555 0.327738 H\n0.323577 0.198105 0.944921 H\n0.676423 0.698105 0.555079 H\n0.676423 0.801895 0.055079 H\n0.323577 0.301895 0.444921 H\n0.216492 0.496374 0.657923 N\n0.783508 0.996374 0.842077 N\n0.783508 0.503626 0.342077 N\n0.216492 0.003626 0.157923 N\n0.652526 0.350236 0.968662 N\n0.347474 0.850236 0.531338 N\n0.347474 0.649764 0.031338 N\n0.652526 0.149764 0.468662 N\n0.295576 0.210053 0.848225 N\n0.704424 0.710053 0.651775 N\n0.704424 0.789947 0.151775 N\n0.295576 0.289947 0.348225 N\n0.204810 0.412151 0.873636 F\n0.795190 0.912151 0.626364 F\n0.795190 0.587849 0.126364 F\n0.204810 0.087849 0.373636 F\n0.621048 0.507729 0.814385 F\n0.378952 0.007729 0.685615 F\n0.378952 0.492271 0.185615 F\n0.621048 0.992271 0.314385 F\n0.638217 0.405827 0.607703 F\n0.361783 0.905827 0.892297 F\n0.361783 0.594173 0.392297 F\n0.638217 0.094173 0.107703 F\n0.258201 0.288228 0.631337 F\n0.741799 0.788228 0.868663 F\n0.741799 0.711772 0.368663 F\n0.258201 0.211772 0.131337 F\n0.724368 0.252540 0.758174 F\n0.275632 0.752540 0.741826 F\n0.275632 0.747460 0.241826 F\n0.724368 0.247460 0.258174 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ta",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Ta",
"density": 3.1198911192857017,
"density_atomic": 0.10341256673752382,
"volume": 696.2403339503844,
"volume_molar": 5.823412908109197,
"formula_full": "Ta4 H36 N12 F20",
"formula_reduced": "TaH9N3F5",
"formula_anonymous": "AB3C5D9",
"energy": -420.69233202,
"energy_per_atom": -5.8429490558333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.12033202,
"band_gap": 4.8151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5220229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.226000Z",
"spacegroup": 14
},
{
"id": "mp-541522",
"created_at": "2022-09-04T14:39:30.474413Z",
"structure_string": "Na4 Ca2 P8 O24\n1.0\n9.777027 0.000000 0.000000\n0.000000 9.777027 0.000000\n0.000000 0.000000 5.009715\nNa Ca P O\n4 2 8 24\ndirect\n0.750000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.282528 0.000000 P\n0.282528 0.000000 0.000000 P\n0.717472 0.000000 0.000000 P\n0.000000 0.717472 0.000000 P\n0.500000 0.217472 0.000000 P\n0.217472 0.500000 0.000000 P\n0.782528 0.500000 0.000000 P\n0.500000 0.782528 0.000000 P\n0.112963 0.387037 0.128155 O\n0.387037 0.887037 0.128155 O\n0.612963 0.112963 0.128155 O\n0.887037 0.612963 0.128155 O\n0.887037 0.387037 0.871845 O\n0.112963 0.612963 0.871845 O\n0.387037 0.112963 0.871845 O\n0.612963 0.887037 0.871845 O\n0.792726 0.940260 0.232838 O\n0.940260 0.207274 0.232838 O\n0.059740 0.792726 0.232838 O\n0.207274 0.059740 0.232838 O\n0.207274 0.940260 0.767162 O\n0.792726 0.059740 0.767162 O\n0.940260 0.792726 0.767162 O\n0.059740 0.207274 0.767162 O\n0.707274 0.559740 0.767162 O\n0.559740 0.292726 0.767162 O\n0.440260 0.707274 0.767162 O\n0.292726 0.440260 0.767162 O\n0.292726 0.559740 0.232838 O\n0.707274 0.440260 0.232838 O\n0.559740 0.707274 0.232838 O\n0.440260 0.292726 0.232838 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-Na-O-P",
"density": 2.7875296311319007,
"density_atomic": 0.07935183017163655,
"volume": 478.87994413999905,
"volume_molar": 7.589164291452661,
"formula_full": "Na4 Ca2 P8 O24",
"formula_reduced": "Na2Ca(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -277.84558863,
"energy_per_atom": -7.311726016578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.35758863,
"band_gap": 5.3703,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.703000Z",
"spacegroup": 125
},
{
"id": "mp-1105775",
"created_at": "2022-09-04T14:39:32.669480Z",
"structure_string": "Sc8 Os2 Cl8\n1.0\n5.676406 5.745270 0.000000\n-5.676406 5.745270 0.000000\n0.000000 0.077715 6.158719\nSc Os Cl\n8 2 8\ndirect\n0.104026 0.740837 0.983613 Sc\n0.259163 0.895974 0.516387 Sc\n0.895974 0.259163 0.016387 Sc\n0.740837 0.104026 0.483613 Sc\n0.742562 0.897090 0.013167 Sc\n0.102910 0.257438 0.486833 Sc\n0.257438 0.102910 0.986833 Sc\n0.897090 0.742562 0.513167 Sc\n0.009215 0.990785 0.250000 Os\n0.990785 0.009215 0.750000 Os\n0.421746 0.819185 0.897813 Cl\n0.180815 0.578254 0.602187 Cl\n0.578254 0.180815 0.102187 Cl\n0.819185 0.421746 0.397813 Cl\n0.806790 0.581672 0.895292 Cl\n0.418328 0.193210 0.604708 Cl\n0.193210 0.418328 0.104708 Cl\n0.581672 0.806790 0.395292 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sc",
"Os",
"Cl"
],
"chemical_system": "Cl-Os-Sc",
"density": 4.231855197916363,
"density_atomic": 0.04480930691003768,
"volume": 401.7022632404931,
"volume_molar": 13.439486515804573,
"formula_full": "Sc8 Os2 Cl8",
"formula_reduced": "Sc4OsCl4",
"formula_anonymous": "AB4C4",
"energy": -119.12848457,
"energy_per_atom": -6.618249142777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.21648457,
"band_gap": 0.6479999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.973000Z",
"spacegroup": 15
},
{
"id": "mp-23691",
"created_at": "2022-09-04T14:39:27.288530Z",
"structure_string": "Tl2 B12 H12\n1.0\n0.000000 5.424975 5.424975\n5.424975 0.000000 5.424975\n5.424975 5.424975 0.000000\nTl B H\n2 12 12\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.214562 0.785438 0.948901 B\n0.948901 0.051099 0.214562 B\n0.785438 0.948901 0.214562 B\n0.051099 0.785438 0.214562 B\n0.214562 0.051099 0.785438 B\n0.948901 0.785438 0.051099 B\n0.214562 0.948901 0.051099 B\n0.948901 0.214562 0.785438 B\n0.051099 0.214562 0.948901 B\n0.785438 0.214562 0.051099 B\n0.051099 0.948901 0.785438 B\n0.785438 0.051099 0.948901 B\n0.912110 0.087890 0.367441 H\n0.367441 0.632559 0.912110 H\n0.632559 0.912110 0.367441 H\n0.087890 0.632559 0.367441 H\n0.367441 0.087890 0.632559 H\n0.912110 0.632559 0.087890 H\n0.367441 0.912110 0.087890 H\n0.912110 0.367441 0.632559 H\n0.087890 0.367441 0.912110 H\n0.632559 0.367441 0.087890 H\n0.087890 0.912110 0.632559 H\n0.632559 0.087890 0.912110 H\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Tl",
"B",
"H"
],
"chemical_system": "B-H-Tl",
"density": 2.8632367398873457,
"density_atomic": 0.08142356790305408,
"volume": 319.3178666765937,
"volume_molar": 7.396065924266773,
"formula_full": "Tl2 B12 H12",
"formula_reduced": "Tl(BH)6",
"formula_anonymous": "AB6C6",
"energy": -133.53309984,
"energy_per_atom": -5.135888455384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.38509984,
"band_gap": 4.5269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.881000Z",
"spacegroup": 202
},
{
"id": "mp-556938",
"created_at": "2022-09-04T14:39:32.222960Z",
"structure_string": "Pr30 Ti24 Se58 I8 O25\n1.0\n14.447171 -0.000000 8.341078\n4.815723 13.620924 8.341078\n-0.000000 -0.000000 16.682157\nPr Ti Se I O\n30 24 58 8 25\ndirect\n0.066715 0.762951 0.407383 Pr\n0.407383 0.762951 0.066715 Pr\n0.645101 0.354899 0.354899 Pr\n0.762951 0.066715 0.407383 Pr\n0.237049 0.237049 0.933285 Pr\n0.592617 0.237049 0.237049 Pr\n0.354899 0.645101 0.354899 Pr\n0.066715 0.762951 0.762951 Pr\n0.762951 0.762951 0.407383 Pr\n0.066715 0.407383 0.762951 Pr\n0.354899 0.645101 0.645101 Pr\n0.762951 0.407383 0.066715 Pr\n0.592617 0.933285 0.237049 Pr\n0.762951 0.762951 0.066715 Pr\n0.237049 0.592617 0.237049 Pr\n0.933285 0.592617 0.237049 Pr\n0.237049 0.933285 0.237049 Pr\n0.762951 0.407383 0.762951 Pr\n0.933285 0.237049 0.237049 Pr\n0.237049 0.237049 0.592617 Pr\n0.645101 0.645101 0.354899 Pr\n0.407383 0.066715 0.762951 Pr\n0.592617 0.237049 0.933285 Pr\n0.933285 0.237049 0.592617 Pr\n0.237049 0.933285 0.592617 Pr\n0.762951 0.066715 0.762951 Pr\n0.407383 0.762951 0.762951 Pr\n0.237049 0.592617 0.933285 Pr\n0.645101 0.354899 0.645101 Pr\n0.354899 0.354899 0.645101 Pr\n0.195356 0.500000 0.500000 Ti\n0.195356 0.500000 0.804644 Ti\n0.500000 0.804644 0.500000 Ti\n0.089502 0.910498 0.089502 Ti\n0.804644 0.500000 0.500000 Ti\n0.089502 0.089502 0.910498 Ti\n0.500000 0.500000 0.804644 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.195356 0.804644 0.500000 Ti\n0.500000 0.804644 0.195356 Ti\n0.500000 0.195356 0.500000 Ti\n0.500000 0.195356 0.804644 Ti\n0.804644 0.195356 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.089502 0.910498 0.910498 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.195356 Ti\n0.804644 0.500000 0.195356 Ti\n0.910498 0.089502 0.910498 Ti\n0.000000 0.500000 0.000000 Ti\n0.910498 0.089502 0.089502 Ti\n0.910498 0.910498 0.089502 Ti\n0.582642 0.022249 0.582642 Se\n0.582541 0.582541 0.252376 Se\n0.805901 0.805901 0.194099 Se\n0.812467 0.022249 0.582642 Se\n0.417459 0.417459 0.747624 Se\n0.655554 1.000000 0.344446 Se\n0.417358 0.977751 0.417358 Se\n0.187533 0.417358 0.977751 Se\n0.344446 0.000000 1.000000 Se\n0.077824 0.766528 0.077824 Se\n0.812467 0.582642 0.582642 Se\n0.194099 0.805901 0.194099 Se\n0.233472 0.922176 0.922176 Se\n0.417358 0.187533 0.977751 Se\n0.077824 0.077824 0.077824 Se\n0.417358 0.187533 0.417358 Se\n0.582642 0.812467 0.022249 Se\n0.655554 0.344446 0.000000 Se\n0.977751 0.417358 0.417358 Se\n0.922176 0.233472 0.922176 Se\n0.582642 0.582642 0.812467 Se\n0.582642 0.582642 0.022249 Se\n0.022249 0.582642 0.812467 Se\n0.922176 0.922176 0.922176 Se\n0.582541 0.582541 0.582541 Se\n0.805901 0.194099 0.194099 Se\n0.805901 0.194099 0.805901 Se\n0.417358 0.417358 0.187533 Se\n0.655554 1.000000 0.000000 Se\n0.187533 0.977751 0.417358 Se\n1.000000 0.655554 0.344446 Se\n0.344446 0.655554 1.000000 Se\n0.812467 0.582642 0.022249 Se\n0.582642 0.022249 0.812467 Se\n0.417358 0.417358 0.977751 Se\n0.977751 0.187533 0.417358 Se\n0.194099 0.194099 0.805901 Se\n0.766528 0.077824 0.077824 Se\n0.582642 0.812467 0.582642 Se\n0.922176 0.922176 0.233472 Se\n0.977751 0.417358 0.187533 Se\n0.252376 0.582541 0.582541 Se\n0.000000 0.000000 0.344446 Se\n1.000000 0.655554 1.000000 Se\n0.417459 0.747624 0.417459 Se\n0.344446 0.000000 0.655554 Se\n0.187533 0.417358 0.417358 Se\n0.417459 0.417459 0.417459 Se\n0.000000 0.344446 0.655554 Se\n0.582541 0.252376 0.582541 Se\n0.417358 0.977751 0.187533 Se\n0.022249 0.582642 0.582642 Se\n0.000000 0.344446 0.000000 Se\n0.194099 0.805901 0.805901 Se\n1.000000 1.000000 0.655554 Se\n0.022249 0.812467 0.582642 Se\n0.747624 0.417459 0.417459 Se\n0.077824 0.077824 0.766528 Se\n0.173333 0.173333 0.480001 I\n0.173333 0.173333 0.173333 I\n0.519999 0.826667 0.826667 I\n0.480001 0.173333 0.173333 I\n0.826667 0.519999 0.826667 I\n0.826667 0.826667 0.826667 I\n0.826667 0.826667 0.519999 I\n0.173333 0.480001 0.173333 I\n0.211079 0.386185 0.788921 O\n0.386185 0.211079 0.613815 O\n0.613815 0.386185 0.211079 O\n0.211079 0.788921 0.386185 O\n0.788921 0.613815 0.211079 O\n0.613815 0.211079 0.386185 O\n0.788921 0.211079 0.613815 O\n0.386185 0.788921 0.613815 O\n0.386185 0.788921 0.211079 O\n0.211079 0.788921 0.613815 O\n0.788921 0.386185 0.613815 O\n0.211079 0.613815 0.788921 O\n0.386185 0.211079 0.788921 O\n0.000000 0.000000 0.000000 O\n0.613815 0.211079 0.788921 O\n0.386185 0.613815 0.788921 O\n0.788921 0.613815 0.386185 O\n0.211079 0.386185 0.613815 O\n0.613815 0.788921 0.211079 O\n0.211079 0.613815 0.386185 O\n0.613815 0.386185 0.788921 O\n0.613815 0.788921 0.386185 O\n0.386185 0.613815 0.211079 O\n0.788921 0.386185 0.211079 O\n0.788921 0.211079 0.386185 O\n",
"nsites": 145,
"nelements": 5,
"elements": [
"Pr",
"Ti",
"Se",
"I",
"O"
],
"chemical_system": "I-O-Pr-Se-Ti",
"density": 5.751800468687374,
"density_atomic": 0.044169899911027516,
"volume": 3282.7785503720174,
"volume_molar": 13.63403759603382,
"formula_full": "Pr30 Ti24 Se58 I8 O25",
"formula_reduced": "Pr30Ti24Se58I8O25",
"formula_anonymous": "A8B24C25D30E58",
"energy": -1012.10462119,
"energy_per_atom": -6.980031870275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -964.52162119,
"band_gap": 0.1702000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.8387608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.782000Z",
"spacegroup": 225
},
{
"id": "mp-1196240",
"created_at": "2022-09-04T14:39:32.225839Z",
"structure_string": "U2 Si16 H112 C32 N8\n1.0\n6.133448 9.000125 0.000000\n-6.133448 9.000125 0.000000\n0.000000 4.771108 18.519075\nU Si H C N\n2 16 112 32 8\ndirect\n0.334945 0.665055 0.250000 U\n0.665055 0.334945 0.750000 U\n0.200532 0.923544 0.140084 Si\n0.076456 0.799468 0.359916 Si\n0.799468 0.076456 0.859916 Si\n0.923544 0.200532 0.640084 Si\n0.244769 0.673536 0.074837 Si\n0.326464 0.755231 0.425163 Si\n0.755231 0.326464 0.925163 Si\n0.673536 0.244769 0.574837 Si\n0.185261 0.412949 0.259627 Si\n0.587051 0.814739 0.240373 Si\n0.814739 0.587051 0.740373 Si\n0.412949 0.185261 0.759627 Si\n0.424194 0.367350 0.336170 Si\n0.632650 0.575806 0.163830 Si\n0.575806 0.632650 0.663830 Si\n0.367350 0.424194 0.836170 Si\n0.398392 0.960460 0.057260 H\n0.039540 0.601608 0.442740 H\n0.601608 0.039540 0.942740 H\n0.960460 0.398392 0.557260 H\n0.273704 0.113220 0.078438 H\n0.886780 0.726296 0.421562 H\n0.726296 0.886780 0.921562 H\n0.113220 0.273704 0.578438 H\n0.253400 0.028501 0.013956 H\n0.971499 0.746600 0.486044 H\n0.746600 0.971499 0.986044 H\n0.028501 0.253400 0.513956 H\n0.983632 0.022940 0.090847 H\n0.977060 0.016368 0.409153 H\n0.016368 0.977060 0.909153 H\n0.022940 0.983632 0.590847 H\n0.995203 0.119105 0.152080 H\n0.880895 0.004797 0.347920 H\n0.004797 0.880895 0.847920 H\n0.119105 0.995203 0.652080 H\n0.956441 0.970107 0.185321 H\n0.029893 0.043559 0.314679 H\n0.043559 0.029893 0.814679 H\n0.970107 0.956441 0.685321 H\n0.292623 0.827450 0.962489 H\n0.172550 0.707377 0.537511 H\n0.707377 0.172550 0.037511 H\n0.827450 0.292623 0.462489 H\n0.323842 0.663839 0.945825 H\n0.336161 0.676158 0.554175 H\n0.676158 0.336161 0.054175 H\n0.663839 0.323842 0.445825 H\n0.441619 0.697175 0.984046 H\n0.302825 0.558381 0.515954 H\n0.558381 0.302825 0.015954 H\n0.697175 0.441619 0.484046 H\n0.011122 0.669738 0.110267 H\n0.330262 0.988878 0.389733 H\n0.988878 0.330262 0.889733 H\n0.669738 0.011122 0.610267 H\n0.075036 0.641232 0.019220 H\n0.358768 0.924964 0.480780 H\n0.924964 0.358768 0.980780 H\n0.641232 0.075036 0.519220 H\n0.017187 0.805823 0.041085 H\n0.194177 0.982813 0.458915 H\n0.982813 0.194177 0.958915 H\n0.805823 0.017187 0.541085 H\n0.128995 0.266679 0.372541 H\n0.733321 0.871005 0.127459 H\n0.871005 0.733321 0.627459 H\n0.266679 0.128995 0.872541 H\n0.996822 0.340781 0.320002 H\n0.659219 0.003178 0.179998 H\n0.003178 0.659219 0.679998 H\n0.340781 0.996822 0.820002 H\n0.025509 0.435918 0.376148 H\n0.564082 0.974491 0.123852 H\n0.974491 0.564082 0.623852 H\n0.435918 0.025509 0.876148 H\n0.324378 0.291005 0.156449 H\n0.708995 0.675622 0.343551 H\n0.675622 0.708995 0.843551 H\n0.291005 0.324378 0.656449 H\n0.166597 0.268239 0.182376 H\n0.731761 0.833403 0.317624 H\n0.833403 0.731761 0.817624 H\n0.268239 0.166597 0.682376 H\n0.297340 0.176978 0.234469 H\n0.823022 0.702660 0.265531 H\n0.702660 0.823022 0.765531 H\n0.176978 0.297340 0.734469 H\n0.269959 0.396245 0.453196 H\n0.603755 0.730041 0.046804 H\n0.730041 0.603755 0.546804 H\n0.396245 0.269959 0.953196 H\n0.435260 0.292585 0.466766 H\n0.707415 0.564740 0.033234 H\n0.564740 0.707415 0.533234 H\n0.292585 0.435260 0.966766 H\n0.330264 0.227349 0.437224 H\n0.772651 0.669736 0.062776 H\n0.669736 0.772651 0.562776 H\n0.227349 0.330264 0.937224 H\n0.510466 0.140831 0.299272 H\n0.859169 0.489534 0.200728 H\n0.489534 0.859169 0.700728 H\n0.140831 0.510466 0.799272 H\n0.628766 0.169368 0.339836 H\n0.830632 0.371234 0.160164 H\n0.371234 0.830632 0.660164 H\n0.169368 0.628766 0.839836 H\n0.607211 0.238610 0.248156 H\n0.761390 0.392789 0.251844 H\n0.392789 0.761390 0.751844 H\n0.238610 0.607211 0.748156 H\n0.238488 0.930997 0.211348 H\n0.069003 0.761512 0.288652 H\n0.761512 0.069003 0.788652 H\n0.930997 0.238488 0.711348 H\n0.311842 0.526913 0.095645 H\n0.473087 0.688158 0.404355 H\n0.688158 0.473087 0.904355 H\n0.526913 0.311842 0.595645 H\n0.096365 0.532914 0.217797 H\n0.467086 0.903635 0.282203 H\n0.903635 0.467086 0.782203 H\n0.532914 0.096365 0.717797 H\n0.492784 0.467441 0.336391 H\n0.532559 0.507216 0.163609 H\n0.507216 0.532559 0.663609 H\n0.467441 0.492784 0.836391 H\n0.290500 0.014050 0.065356 C\n0.985950 0.709500 0.434644 C\n0.709500 0.985950 0.934644 C\n0.014050 0.290500 0.565356 C\n0.016680 0.016375 0.142416 C\n0.983625 0.983320 0.357584 C\n0.983320 0.983625 0.857584 C\n0.016375 0.016680 0.642416 C\n0.334558 0.721366 0.983889 C\n0.278634 0.665442 0.516111 C\n0.665442 0.278634 0.016111 C\n0.721366 0.334558 0.483889 C\n0.070110 0.700663 0.060472 C\n0.299337 0.929890 0.439528 C\n0.929890 0.299337 0.939528 C\n0.700663 0.070110 0.560472 C\n0.074935 0.359605 0.340343 C\n0.640395 0.925065 0.159657 C\n0.925065 0.640395 0.659657 C\n0.359605 0.074935 0.840343 C\n0.251210 0.274273 0.202932 C\n0.725727 0.748790 0.297068 C\n0.748790 0.725727 0.797068 C\n0.274273 0.251210 0.702932 C\n0.357800 0.316748 0.432249 C\n0.683252 0.642200 0.067751 C\n0.642200 0.683252 0.567751 C\n0.316748 0.357800 0.932249 C\n0.554915 0.215273 0.302060 C\n0.784727 0.445085 0.197940 C\n0.445085 0.784727 0.697940 C\n0.215273 0.554915 0.802060 C\n0.251235 0.753027 0.143113 N\n0.246973 0.748765 0.356887 N\n0.748765 0.246973 0.856887 N\n0.753027 0.251235 0.643113 N\n0.306828 0.461349 0.280423 N\n0.538651 0.693172 0.219577 N\n0.693172 0.538651 0.719577 N\n0.461349 0.306828 0.780423 N\n",
"nsites": 170,
"nelements": 5,
"elements": [
"U",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-U",
"density": 1.2464452777894435,
"density_atomic": 0.0831469659379858,
"volume": 2044.5724998166802,
"volume_molar": 7.24276669877713,
"formula_full": "U2 Si16 H112 C32 N8",
"formula_reduced": "USi8H56(C4N)4",
"formula_anonymous": "AB4C8D16E56",
"energy": -897.32767125,
"energy_per_atom": -5.278398066176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -894.43967125,
"band_gap": 0.2657999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2013005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.622000Z",
"spacegroup": 15
},
{
"id": "mp-1188125",
"created_at": "2022-09-04T14:39:33.405627Z",
"structure_string": "Sm12 Ru4\n1.0\n6.457128 0.000000 0.000000\n0.000000 7.393872 0.000000\n0.000000 0.000000 9.483802\nSm Ru\n12 4\ndirect\n0.328179 0.676882 0.067061 Sm\n0.171821 0.176882 0.432939 Sm\n0.671821 0.323118 0.567061 Sm\n0.828179 0.823118 0.932939 Sm\n0.671821 0.323118 0.932939 Sm\n0.828179 0.823118 0.567061 Sm\n0.328179 0.676882 0.432939 Sm\n0.171821 0.176882 0.067061 Sm\n0.860931 0.541077 0.250000 Sm\n0.639069 0.041077 0.250000 Sm\n0.139069 0.458923 0.750000 Sm\n0.360931 0.958923 0.750000 Sm\n0.046030 0.885457 0.250000 Ru\n0.453970 0.385457 0.250000 Ru\n0.953970 0.114543 0.750000 Ru\n0.546030 0.614543 0.750000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sm",
"Ru"
],
"chemical_system": "Ru-Sm",
"density": 8.09976396828784,
"density_atomic": 0.0353367155712485,
"volume": 452.7868462404101,
"volume_molar": 17.042163264601417,
"formula_full": "Sm12 Ru4",
"formula_reduced": "Sm3Ru",
"formula_anonymous": "AB3",
"energy": -97.53516503,
"energy_per_atom": -6.095947814375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.53516503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.287000Z",
"spacegroup": 62
},
{
"id": "mp-4177",
"created_at": "2022-09-04T14:39:27.394002Z",
"structure_string": "Dy1 Si2 Ru2\n1.0\n-2.092079 2.092079 4.780122\n2.092079 -2.092079 4.780122\n2.092079 2.092079 -4.780122\nDy Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.631687 0.631687 0.000000 Si\n0.368313 0.368313 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Ru"
],
"chemical_system": "Dy-Ru-Si",
"density": 8.349895662135186,
"density_atomic": 0.05974683055584176,
"volume": 83.68644752338454,
"volume_molar": 10.079431333803502,
"formula_full": "Dy1 Si2 Ru2",
"formula_reduced": "Dy(SiRu)2",
"formula_anonymous": "AB2C2",
"energy": -38.44163549,
"energy_per_atom": -7.688327098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.58363549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.030000Z",
"spacegroup": 139
},
{
"id": "mp-1193396",
"created_at": "2022-09-04T14:39:32.229600Z",
"structure_string": "Sn4 C4 S4 N8 Cl8\n1.0\n6.769478 0.000000 -1.712465\n-6.419066 0.000000 -5.328872\n0.000000 15.760529 0.000000\nSn C S N Cl\n4 4 4 8 8\ndirect\n0.313466 0.157599 0.241056 Sn\n0.186534 0.342401 0.741056 Sn\n0.686534 0.842401 0.758944 Sn\n0.813466 0.657599 0.258944 Sn\n0.671805 0.257204 0.482171 C\n0.828195 0.242796 0.982171 C\n0.328195 0.742796 0.517829 C\n0.171805 0.757204 0.017829 C\n0.449088 0.433614 0.337793 S\n0.050912 0.066386 0.837793 S\n0.550912 0.566386 0.662207 S\n0.949088 0.933614 0.162207 S\n0.489918 0.220685 0.515562 N\n0.010082 0.279315 0.015562 N\n0.510082 0.779315 0.484438 N\n0.989918 0.720685 0.984438 N\n0.853372 0.292334 0.449040 N\n0.646628 0.207666 0.949040 N\n0.146628 0.707666 0.550960 N\n0.353372 0.792334 0.050960 N\n0.035829 0.907428 0.375646 Cl\n0.464171 0.592572 0.875646 Cl\n0.964171 0.092572 0.624354 Cl\n0.535829 0.407428 0.124354 Cl\n0.553267 0.046773 0.248237 Cl\n0.946733 0.453227 0.748237 Cl\n0.446733 0.953227 0.751763 Cl\n0.053267 0.546773 0.251763 Cl\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Sn",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-S-Sn",
"density": 2.343377203966569,
"density_atomic": 0.03774669720481998,
"volume": 741.786754164669,
"volume_molar": 15.954086598154117,
"formula_full": "Sn4 C4 S4 N8 Cl8",
"formula_reduced": "SnCS(NCl)2",
"formula_anonymous": "ABCD2E2",
"energy": -154.8939086,
"energy_per_atom": -5.531925307142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.0819086,
"band_gap": 0.9139,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.006373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.955000Z",
"spacegroup": 14
},
{
"id": "mp-16445",
"created_at": "2022-09-04T14:39:30.479248Z",
"structure_string": "Cs2 Sm4 Cu2 Se8\n1.0\n2.116679 -7.436494 0.000000\n2.116679 7.436494 0.000000\n0.000000 0.000000 14.679895\nCs Sm Cu Se\n2 4 2 8\ndirect\n0.893195 0.106805 0.750000 Cs\n0.106805 0.893195 0.250000 Cs\n0.365906 0.634094 0.061992 Sm\n0.634094 0.365906 0.938008 Sm\n0.365906 0.634094 0.438008 Sm\n0.634094 0.365906 0.561992 Sm\n0.165777 0.834223 0.750000 Cu\n0.834223 0.165777 0.250000 Cu\n0.421940 0.578060 0.250000 Se\n0.578060 0.421940 0.750000 Se\n0.741403 0.258597 0.108906 Se\n0.258597 0.741403 0.891094 Se\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.741403 0.258597 0.391094 Se\n0.258597 0.741403 0.608906 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Sm",
"Cu",
"Se"
],
"chemical_system": "Cs-Cu-Se-Sm",
"density": 5.842511531826939,
"density_atomic": 0.03462133456203438,
"volume": 462.14278572454384,
"volume_molar": 17.39430566782326,
"formula_full": "Cs2 Sm4 Cu2 Se8",
"formula_reduced": "CsSm2CuSe4",
"formula_anonymous": "ABC2D4",
"energy": -84.48034756,
"energy_per_atom": -5.2800217225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.70434756,
"band_gap": 0.9508,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.874000Z",
"spacegroup": 63
},
{
"id": "mp-28701",
"created_at": "2022-09-04T14:39:30.490164Z",
"structure_string": "Cs4 Sb4 S24\n1.0\n15.505977 0.000000 0.000000\n0.000000 6.144324 0.000000\n0.000000 3.491548 11.024250\nCs Sb S\n4 4 24\ndirect\n0.084626 0.700753 0.693142 Cs\n0.584626 0.299247 0.806858 Cs\n0.915374 0.299247 0.306858 Cs\n0.415374 0.700753 0.193142 Cs\n0.410391 0.909081 0.614913 Sb\n0.910391 0.090919 0.885087 Sb\n0.589609 0.090919 0.385087 Sb\n0.089609 0.909081 0.114913 Sb\n0.382205 0.319073 0.618897 S\n0.882205 0.680927 0.881103 S\n0.617795 0.680927 0.381103 S\n0.117795 0.319073 0.118897 S\n0.280389 0.264388 0.738402 S\n0.780389 0.735612 0.761598 S\n0.719611 0.735612 0.261598 S\n0.219611 0.264388 0.238402 S\n0.066085 0.107618 0.873496 S\n0.566085 0.892382 0.626504 S\n0.933915 0.892382 0.126504 S\n0.433915 0.107618 0.373496 S\n0.069280 0.748153 0.361730 S\n0.569280 0.251847 0.138270 S\n0.930720 0.251847 0.638270 S\n0.430720 0.748153 0.861730 S\n0.185197 0.588249 0.418601 S\n0.685197 0.411751 0.081399 S\n0.814803 0.411751 0.581399 S\n0.314803 0.588249 0.918601 S\n0.175967 0.257387 0.409287 S\n0.675967 0.742613 0.090713 S\n0.824033 0.742613 0.590713 S\n0.324033 0.257387 0.909287 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"S"
],
"chemical_system": "Cs-S-Sb",
"density": 2.827145674049464,
"density_atomic": 0.030466858876993092,
"volume": 1050.3216012256732,
"volume_molar": 19.766201643279977,
"formula_full": "Cs4 Sb4 S24",
"formula_reduced": "CsSbS6",
"formula_anonymous": "ABC6",
"energy": -143.28868931,
"energy_per_atom": -4.4777715409375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.21668931,
"band_gap": 1.7828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.404000Z",
"spacegroup": 14
},
{
"id": "mp-572722",
"created_at": "2022-09-04T14:39:33.004368Z",
"structure_string": "Cs44 Rb28 O12\n1.0\n9.115311 0.000000 0.000000\n0.000000 22.158741 0.000000\n0.000000 0.000000 32.593724\nCs Rb O\n44 28 12\ndirect\n0.537475 0.755840 0.333067 Cs\n0.460725 0.552199 0.662236 Cs\n0.019657 0.455189 0.770857 Cs\n0.983812 0.758493 0.332668 Cs\n0.516188 0.241507 0.832668 Cs\n0.462525 0.255840 0.166933 Cs\n0.521792 0.962798 0.952277 Cs\n0.021792 0.537202 0.047723 Cs\n0.252956 0.631329 0.576430 Cs\n0.248874 0.596875 0.158405 Cs\n0.539275 0.052199 0.837764 Cs\n0.747044 0.131329 0.923570 Cs\n0.531724 0.952767 0.728479 Cs\n0.245907 0.375978 0.252311 Cs\n0.544550 0.946317 0.337439 Cs\n0.247044 0.368671 0.076430 Cs\n0.037475 0.744160 0.666933 Cs\n0.960725 0.947801 0.337764 Cs\n0.039275 0.447801 0.162236 Cs\n0.044550 0.553683 0.662561 Cs\n0.745907 0.124022 0.747689 Cs\n0.027660 0.461606 0.549389 Cs\n0.978208 0.037202 0.452277 Cs\n0.468276 0.452767 0.771521 Cs\n0.527660 0.038394 0.450611 Cs\n0.751126 0.096875 0.341595 Cs\n0.748874 0.903125 0.841595 Cs\n0.955450 0.053683 0.837439 Cs\n0.480343 0.544811 0.270857 Cs\n0.752956 0.868671 0.423570 Cs\n0.455450 0.446317 0.162561 Cs\n0.519657 0.044811 0.229143 Cs\n0.472340 0.538394 0.049389 Cs\n0.980343 0.955189 0.729143 Cs\n0.478208 0.462798 0.547723 Cs\n0.251126 0.403125 0.658405 Cs\n0.254093 0.624022 0.752311 Cs\n0.016188 0.258493 0.167332 Cs\n0.972340 0.961606 0.950611 Cs\n0.754093 0.875978 0.247689 Cs\n0.968276 0.047233 0.228479 Cs\n0.031724 0.547233 0.271521 Cs\n0.962525 0.244160 0.833067 Cs\n0.483812 0.741507 0.667332 Cs\n0.749021 0.885984 0.090495 Rb\n0.247762 0.009717 0.092919 Rb\n0.750266 0.679868 0.508670 Rb\n0.755392 0.889775 0.575952 Rb\n0.749734 0.320132 0.008670 Rb\n0.744608 0.110225 0.075952 Rb\n0.247310 0.191665 0.347127 Rb\n0.755793 0.677540 0.813205 Rb\n0.748867 0.277269 0.466124 Rb\n0.752690 0.691665 0.152873 Rb\n0.248867 0.222731 0.533876 Rb\n0.249021 0.614016 0.909505 Rb\n0.744207 0.322460 0.313205 Rb\n0.249734 0.179868 0.991330 Rb\n0.255392 0.610225 0.424048 Rb\n0.250979 0.385984 0.409505 Rb\n0.751133 0.722731 0.966124 Rb\n0.752238 0.509717 0.407081 Rb\n0.252238 0.990283 0.592919 Rb\n0.244207 0.177540 0.686795 Rb\n0.250266 0.820132 0.491330 Rb\n0.252690 0.808335 0.847127 Rb\n0.255793 0.822460 0.186795 Rb\n0.750979 0.114016 0.590495 Rb\n0.244608 0.389775 0.924048 Rb\n0.747310 0.308335 0.652873 Rb\n0.251133 0.777269 0.033876 Rb\n0.747762 0.490283 0.907081 Rb\n0.246754 0.496956 0.722674 O\n0.745756 0.003447 0.901491 O\n0.257402 0.659122 0.665691 O\n0.754244 0.996553 0.401491 O\n0.742598 0.159122 0.834309 O\n0.242598 0.340878 0.165691 O\n0.757402 0.840878 0.334309 O\n0.253246 0.503044 0.222674 O\n0.746754 0.003044 0.277326 O\n0.753246 0.996956 0.777326 O\n0.254244 0.503447 0.598509 O\n0.245756 0.496553 0.098509 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Cs",
"Rb",
"O"
],
"chemical_system": "Cs-O-Rb",
"density": 2.1270470324115536,
"density_atomic": 0.012759355280152542,
"volume": 6583.404737593901,
"volume_molar": 47.19784524981111,
"formula_full": "Cs44 Rb28 O12",
"formula_reduced": "Cs11Rb7O3",
"formula_anonymous": "A3B7C11",
"energy": -170.13299445,
"energy_per_atom": -2.025392791071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.88899445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002903,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.369000Z",
"spacegroup": 19
}
]
}