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=16",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=14",
"results": [
{
"id": "mp-557354",
"created_at": "2022-09-04T14:41:23.235887Z",
"structure_string": "Tm4 Te8 O22\n1.0\n2.563120 6.196575 0.000000\n-2.563120 6.196575 0.000000\n0.000000 4.330070 15.606105\nTm Te O\n4 8 22\ndirect\n0.870130 0.369002 0.963215 Tm\n0.630998 0.129870 0.536785 Tm\n0.369002 0.870130 0.463215 Tm\n0.129870 0.630998 0.036785 Tm\n0.590353 0.155369 0.875081 Te\n0.598335 0.157110 0.197664 Te\n0.401665 0.842890 0.802336 Te\n0.842890 0.401665 0.302336 Te\n0.409647 0.844631 0.124919 Te\n0.844631 0.409647 0.624919 Te\n0.157110 0.598335 0.697664 Te\n0.155369 0.590353 0.375081 Te\n0.088951 0.209497 0.833989 O\n0.550700 0.401427 0.094334 O\n0.598573 0.449300 0.405666 O\n0.660217 0.755675 0.551321 O\n0.790503 0.911049 0.666011 O\n0.144253 0.855747 0.750000 O\n0.172124 0.965392 0.044006 O\n0.827876 0.034608 0.955994 O\n0.855747 0.144253 0.250000 O\n0.034608 0.827876 0.455994 O\n0.339783 0.244325 0.448679 O\n0.192239 0.313858 0.627189 O\n0.755675 0.660217 0.051321 O\n0.401427 0.550700 0.594334 O\n0.209497 0.088951 0.333989 O\n0.965392 0.172124 0.544006 O\n0.807761 0.686142 0.372811 O\n0.911049 0.790503 0.166011 O\n0.686142 0.807761 0.872811 O\n0.449300 0.598573 0.905666 O\n0.313858 0.192239 0.127189 O\n0.244325 0.339783 0.948679 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Tm",
"Te",
"O"
],
"chemical_system": "O-Te-Tm",
"density": 6.8619082578343,
"density_atomic": 0.06858572705832236,
"volume": 495.72996391928393,
"volume_molar": 8.780457710798968,
"formula_full": "Tm4 Te8 O22",
"formula_reduced": "Tm2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -230.57410377,
"energy_per_atom": -6.781591287352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.46010377,
"band_gap": 3.2247000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.686000Z",
"spacegroup": 15
},
{
"id": "mp-5360",
"created_at": "2022-09-04T14:41:23.982973Z",
"structure_string": "Ba3 Nb16 O23\n1.0\n6.317427 -10.607116 0.000000\n6.317427 10.607116 0.000000\n0.000000 0.000000 4.217030\nBa Nb O\n3 16 23\ndirect\n0.200996 0.799004 0.000000 Ba\n0.799004 0.200996 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.472007 0.861936 0.500000 Nb\n0.527993 0.138064 0.500000 Nb\n0.861936 0.472007 0.500000 Nb\n0.138064 0.527993 0.500000 Nb\n0.729709 0.931681 0.500000 Nb\n0.270291 0.068319 0.500000 Nb\n0.931681 0.729709 0.500000 Nb\n0.068319 0.270291 0.500000 Nb\n0.601321 0.398679 0.500000 Nb\n0.398679 0.601321 0.500000 Nb\n0.569279 0.772255 0.000000 Nb\n0.430721 0.227745 0.000000 Nb\n0.772255 0.569279 0.000000 Nb\n0.227745 0.430721 0.000000 Nb\n0.672438 0.672438 0.500000 Nb\n0.327562 0.327562 0.500000 Nb\n0.103013 0.896987 0.500000 O\n0.896987 0.103013 0.500000 O\n0.701214 0.298786 0.500000 O\n0.298786 0.701214 0.500000 O\n0.539264 0.140901 0.000000 O\n0.460736 0.859099 0.000000 O\n0.140901 0.539264 0.000000 O\n0.859099 0.460736 0.000000 O\n0.634090 0.033210 0.500000 O\n0.365910 0.966790 0.500000 O\n0.033210 0.634090 0.500000 O\n0.966790 0.365910 0.500000 O\n0.738882 0.937203 0.000000 O\n0.261118 0.062797 0.000000 O\n0.937203 0.738882 0.000000 O\n0.062797 0.261118 0.000000 O\n0.839959 0.839959 0.500000 O\n0.160041 0.160041 0.500000 O\n0.596379 0.403621 0.000000 O\n0.500000 0.500000 0.500000 O\n0.334088 0.334088 0.000000 O\n0.665912 0.665912 0.000000 O\n0.403621 0.596379 0.000000 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.659240466039128,
"density_atomic": 0.07431475555280598,
"volume": 565.1636702236876,
"volume_molar": 8.103559939345875,
"formula_full": "Ba3 Nb16 O23",
"formula_reduced": "Ba3Nb16O23",
"formula_anonymous": "A3B16C23",
"energy": -394.35345501,
"energy_per_atom": -9.389367976428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.55245501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.394000Z",
"spacegroup": 65
},
{
"id": "mp-22576",
"created_at": "2022-09-04T14:41:24.018106Z",
"structure_string": "Mn6 Sb12 O36\n1.0\n-4.474540 7.750135 -0.000008\n-0.000012 -0.000017 9.612409\n8.949088 0.000005 -0.000011\nMn Sb O\n6 12 36\ndirect\n0.633089 0.500003 0.999999 Mn\n0.000001 0.999998 0.633098 Mn\n0.000000 0.499996 0.633099 Mn\n0.366867 0.000002 0.366869 Mn\n0.366870 0.499992 0.366873 Mn\n0.633142 0.000009 0.000004 Mn\n0.000000 0.000002 0.000001 Sb\n0.000000 0.499998 0.000000 Sb\n0.333334 0.245461 0.666667 Sb\n0.333334 0.745461 0.666668 Sb\n0.666667 0.254539 0.333335 Sb\n0.666668 0.754539 0.333335 Sb\n0.305014 0.250000 0.000002 Sb\n0.305012 0.750000 0.000000 Sb\n0.694987 0.250000 0.694987 Sb\n0.694988 0.750000 0.694988 Sb\n0.000001 0.250000 0.305016 Sb\n0.000001 0.750000 0.305015 Sb\n0.224624 0.358606 0.779020 O\n0.224635 0.858598 0.779026 O\n0.554394 0.358603 0.775375 O\n0.554392 0.858597 0.775370 O\n0.220985 0.358606 0.445604 O\n0.220983 0.858600 0.445607 O\n0.775376 0.141395 0.554396 O\n0.775373 0.641397 0.554393 O\n0.445604 0.141397 0.220984 O\n0.445608 0.641402 0.220980 O\n0.779018 0.141397 0.224624 O\n0.779026 0.641402 0.224636 O\n0.471972 0.134633 0.589085 O\n0.471976 0.634637 0.589092 O\n0.117116 0.134633 0.528027 O\n0.117116 0.634633 0.528026 O\n0.410914 0.134633 0.882888 O\n0.410902 0.634639 0.882881 O\n0.528026 0.365366 0.117117 O\n0.528025 0.865361 0.117119 O\n0.589084 0.365371 0.471974 O\n0.589086 0.865365 0.471974 O\n0.882886 0.365369 0.410913 O\n0.882880 0.865361 0.410903 O\n0.889789 0.381924 0.103313 O\n0.889793 0.881922 0.103314 O\n0.213525 0.381926 0.110219 O\n0.213524 0.881922 0.110214 O\n0.896693 0.381926 0.786479 O\n0.896690 0.881923 0.786483 O\n0.110216 0.118075 0.213521 O\n0.110212 0.618078 0.213524 O\n0.103309 0.118074 0.889790 O\n0.103314 0.618078 0.889789 O\n0.786479 0.118076 0.896694 O\n0.786480 0.618079 0.896688 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb",
"density": 5.894904510031521,
"density_atomic": 0.08099782033028682,
"volume": 666.6846068178484,
"volume_molar": 7.434941749596923,
"formula_full": "Mn6 Sb12 O36",
"formula_reduced": "Mn(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -389.51766369,
"energy_per_atom": -7.213290068333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.77766369,
"band_gap": 0.5120000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.961000Z",
"spacegroup": 150
},
{
"id": "mp-7310",
"created_at": "2022-09-04T14:41:24.027031Z",
"structure_string": "Zr2 Pb2 F12\n1.0\n3.841547 -5.631949 0.000000\n3.841547 5.631949 0.000000\n0.000000 0.000000 5.468668\nZr Pb F\n2 2 12\ndirect\n0.750000 0.750000 0.000000 Zr\n0.250000 0.250000 0.000000 Zr\n0.250000 0.750000 0.526378 Pb\n0.750000 0.250000 0.473622 Pb\n0.184976 0.439339 0.257446 F\n0.315024 0.060661 0.257446 F\n0.439339 0.184976 0.742554 F\n0.060661 0.315024 0.742554 F\n0.573472 0.426528 0.155117 F\n0.926528 0.073472 0.155117 F\n0.426528 0.573472 0.844883 F\n0.073472 0.926528 0.844883 F\n0.939339 0.684976 0.257446 F\n0.560661 0.815024 0.257446 F\n0.684976 0.939339 0.742554 F\n0.815024 0.560661 0.742554 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Pb",
"F"
],
"chemical_system": "F-Pb-Zr",
"density": 5.7881065305395865,
"density_atomic": 0.0676150796869721,
"volume": 236.6336041319913,
"volume_molar": 8.906505453931057,
"formula_full": "Zr2 Pb2 F12",
"formula_reduced": "ZrPbF6",
"formula_anonymous": "ABC6",
"energy": -104.14958745,
"energy_per_atom": -6.509349215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.60558745,
"band_gap": 5.0238,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.316000Z",
"spacegroup": 67
},
{
"id": "mp-31090",
"created_at": "2022-09-04T14:41:23.261274Z",
"structure_string": "Er4 Pd4 Pb2\n1.0\n7.932744 0.000000 0.000000\n0.000000 7.932744 0.000000\n0.000000 0.000000 3.552639\nEr Pd Pb\n4 4 2\ndirect\n0.669114 0.169114 0.500000 Er\n0.169114 0.330886 0.500000 Er\n0.830886 0.669114 0.500000 Er\n0.330886 0.830886 0.500000 Er\n0.373717 0.126283 0.000000 Pd\n0.126283 0.626283 0.000000 Pd\n0.626283 0.873717 0.000000 Pd\n0.873717 0.373717 0.000000 Pd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Er",
"Pd",
"Pb"
],
"chemical_system": "Er-Pb-Pd",
"density": 11.209177941740467,
"density_atomic": 0.04473032384016593,
"volume": 223.561985281681,
"volume_molar": 13.463217439513313,
"formula_full": "Er4 Pd4 Pb2",
"formula_reduced": "Er2Pd2Pb",
"formula_anonymous": "AB2C2",
"energy": -54.86970704,
"energy_per_atom": -5.486970704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.86970704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.624000Z",
"spacegroup": 127
},
{
"id": "mp-1199709",
"created_at": "2022-09-04T14:41:24.022021Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n5.793099 8.670868 0.000000\n-5.793099 8.670868 0.000000\n0.000000 2.948901 6.783574\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.743391 0.256609 0.000000 Ca\n0.256609 0.743391 0.000000 Ca\n0.285525 0.285525 0.947239 Mn\n0.714475 0.714475 0.052761 Mn\n0.764660 0.498197 0.502752 Al\n0.498197 0.764660 0.502752 Al\n0.235340 0.501803 0.497248 Al\n0.501803 0.235340 0.497248 Al\n0.989386 0.247444 0.231474 Al\n0.247444 0.989386 0.231474 Al\n0.010614 0.752556 0.768526 Al\n0.752556 0.010614 0.768526 Al\n0.050384 0.050384 0.664847 Si\n0.949616 0.949616 0.335153 Si\n0.465910 0.465910 0.766648 P\n0.534090 0.534090 0.233352 P\n0.955660 0.462849 0.804596 P\n0.462849 0.955660 0.804596 P\n0.044340 0.537151 0.195404 P\n0.537151 0.044340 0.195404 P\n0.814188 0.814188 0.359345 H\n0.185812 0.185812 0.640655 H\n0.679309 0.679309 0.689662 H\n0.320691 0.320691 0.310338 H\n0.839629 0.254475 0.547295 H\n0.254475 0.839629 0.547295 H\n0.160371 0.745525 0.452705 H\n0.745525 0.160371 0.452705 H\n0.135702 0.135702 0.945303 H\n0.864298 0.864298 0.054697 H\n0.406692 0.406692 0.645053 O\n0.593308 0.593308 0.354947 O\n0.403510 0.403510 0.982497 O\n0.596490 0.596490 0.017503 O\n0.112533 0.877629 0.752499 O\n0.877629 0.112533 0.752499 O\n0.887467 0.122371 0.247501 O\n0.122371 0.887467 0.247501 O\n0.121987 0.416849 0.737314 O\n0.416849 0.121987 0.737314 O\n0.878013 0.583151 0.262686 O\n0.583151 0.878013 0.262686 O\n0.900157 0.623196 0.812940 O\n0.623196 0.900157 0.812940 O\n0.099843 0.376804 0.187060 O\n0.376804 0.099843 0.187060 O\n0.887306 0.437766 0.670647 O\n0.437766 0.887306 0.670647 O\n0.112694 0.562234 0.329353 O\n0.562234 0.112694 0.329353 O\n0.094936 0.094936 0.421229 O\n0.905064 0.905064 0.578771 O\n0.631349 0.412961 0.717894 O\n0.412961 0.631349 0.717894 O\n0.368651 0.587039 0.282106 O\n0.587039 0.368651 0.282106 O\n0.909448 0.368542 0.011602 O\n0.368542 0.909448 0.011602 O\n0.090552 0.631458 0.988398 O\n0.631458 0.090552 0.988398 O\n0.128081 0.128081 0.741966 O\n0.871919 0.871919 0.258034 O\n0.677741 0.677741 0.559887 O\n0.322259 0.322259 0.440113 O\n0.847338 0.329708 0.422956 O\n0.329708 0.847338 0.422956 O\n0.152662 0.670292 0.577044 O\n0.670292 0.152662 0.577044 O\n0.151885 0.151885 0.062095 O\n0.848115 0.848115 0.937905 O\n",
"nsites": 70,
"nelements": 7,
"elements": [
"Ca",
"Mn",
"Al",
"Si",
"P",
"H",
"O"
],
"chemical_system": "Al-Ca-H-Mn-O-P-Si",
"density": 3.1626133533136094,
"density_atomic": 0.10271549234905974,
"volume": 681.4940803877749,
"volume_molar": 5.862933256002766,
"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
"formula_anonymous": "ABCD3E4F5G20",
"energy": -519.27427904,
"energy_per_atom": -7.4182039862857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.45827904,
"band_gap": 4.886700000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.703000Z",
"spacegroup": 12
},
{
"id": "mp-557179",
"created_at": "2022-09-04T14:41:23.506025Z",
"structure_string": "Na2 Sb2 S4\n1.0\n2.794064 6.434393 0.000000\n-2.794064 6.434393 0.000000\n0.000000 2.582469 5.351777\nNa Sb S\n2 2 4\ndirect\n0.626328 0.626328 0.135444 Na\n0.373672 0.373672 0.864556 Na\n0.868626 0.868626 0.410560 Sb\n0.131374 0.131374 0.589440 Sb\n0.118299 0.118299 0.190124 S\n0.637343 0.637343 0.632446 S\n0.881701 0.881701 0.809876 S\n0.362657 0.362657 0.367554 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Sb",
"S"
],
"chemical_system": "Na-S-Sb",
"density": 3.6049856047868385,
"density_atomic": 0.041573639863994566,
"volume": 192.42962670989297,
"volume_molar": 14.485478730515391,
"formula_full": "Na2 Sb2 S4",
"formula_reduced": "NaSbS2",
"formula_anonymous": "ABC2",
"energy": -34.702257780000004,
"energy_per_atom": -4.3377822225000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.69025778,
"band_gap": 0.9688999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.807000Z",
"spacegroup": 12
},
{
"id": "mp-4937",
"created_at": "2022-09-04T14:41:23.508724Z",
"structure_string": "S8 N8 F8\n1.0\n9.615293 0.000000 0.000000\n0.000000 9.615293 0.000000\n0.000000 0.000000 4.532871\nS N F\n8 8 8\ndirect\n0.296396 0.477150 0.424105 S\n0.703604 0.522850 0.424105 S\n0.477150 0.703604 0.575895 S\n0.522850 0.296396 0.575895 S\n0.977150 0.796396 0.924105 S\n0.203604 0.977150 0.075895 S\n0.796396 0.022850 0.075895 S\n0.022850 0.203604 0.924105 S\n0.624561 0.387090 0.348539 N\n0.375439 0.612910 0.348539 N\n0.387090 0.375439 0.651461 N\n0.875439 0.887090 0.151461 N\n0.112910 0.875439 0.848539 N\n0.887090 0.124561 0.848539 N\n0.124561 0.112910 0.151461 N\n0.612910 0.624561 0.651461 N\n0.983249 0.317467 0.188367 F\n0.016751 0.682533 0.188367 F\n0.682533 0.983249 0.811633 F\n0.817467 0.483249 0.688367 F\n0.483249 0.182533 0.311633 F\n0.516751 0.817467 0.311633 F\n0.317467 0.016751 0.811633 F\n0.182533 0.516751 0.688367 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"S",
"N",
"F"
],
"chemical_system": "F-N-S",
"density": 2.062634011869924,
"density_atomic": 0.05726810816001651,
"volume": 419.0814184561511,
"volume_molar": 10.515697049347516,
"formula_full": "S8 N8 F8",
"formula_reduced": "SNF",
"formula_anonymous": "ABC",
"energy": -128.9195139,
"energy_per_atom": -5.3716464125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.3355139,
"band_gap": 3.4515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.298000Z",
"spacegroup": 114
},
{
"id": "mp-541141",
"created_at": "2022-09-04T14:41:23.269074Z",
"structure_string": "K12 Ir4 Cl24\n1.0\n7.593739 0.000000 0.000000\n0.000000 12.125828 0.000000\n0.000000 3.990824 12.105666\nK Ir Cl\n12 4 24\ndirect\n0.934323 0.386479 0.818251 K\n0.434323 0.113521 0.181749 K\n0.065677 0.613521 0.181749 K\n0.565677 0.886479 0.818251 K\n0.069175 0.734780 0.817316 K\n0.569175 0.765220 0.182684 K\n0.930825 0.265220 0.182684 K\n0.430825 0.234780 0.817316 K\n0.539820 0.641665 0.597744 K\n0.039820 0.858335 0.402256 K\n0.460180 0.358335 0.402256 K\n0.960180 0.141665 0.597744 K\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998131 0.619612 0.616064 Cl\n0.498131 0.880388 0.383936 Cl\n0.001869 0.380388 0.383936 Cl\n0.501869 0.119612 0.616064 Cl\n0.814002 0.639168 0.377264 Cl\n0.314002 0.860832 0.622736 Cl\n0.185998 0.360832 0.622736 Cl\n0.685998 0.139168 0.377264 Cl\n0.256000 0.599197 0.408167 Cl\n0.756000 0.900803 0.591833 Cl\n0.744000 0.400803 0.591833 Cl\n0.244000 0.099197 0.408167 Cl\n0.203466 0.898540 0.138911 Cl\n0.703466 0.601460 0.861089 Cl\n0.796534 0.101460 0.861089 Cl\n0.296534 0.398540 0.138911 Cl\n0.808909 0.005328 0.146248 Cl\n0.308909 0.494672 0.853752 Cl\n0.191091 0.994672 0.853752 Cl\n0.691091 0.505328 0.146248 Cl\n0.870823 0.821457 0.999882 Cl\n0.370823 0.678543 0.000118 Cl\n0.129177 0.178543 0.000118 Cl\n0.629177 0.321457 0.999882 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Ir",
"Cl"
],
"chemical_system": "Cl-Ir-K",
"density": 3.1118242801467737,
"density_atomic": 0.03588427978157825,
"volume": 1114.6942405831596,
"volume_molar": 16.78211405288273,
"formula_full": "K12 Ir4 Cl24",
"formula_reduced": "K3IrCl6",
"formula_anonymous": "AB3C6",
"energy": -163.32514282999998,
"energy_per_atom": -4.08312857075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.58914283,
"band_gap": 1.846,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026445,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.074000Z",
"spacegroup": 14
},
{
"id": "mp-1441",
"created_at": "2022-09-04T14:41:24.054605Z",
"structure_string": "Cs1 O2\n1.0\n-2.230826 2.230826 3.685734\n2.230826 -2.230826 3.685734\n2.230826 2.230826 -3.685734\nCs O\n1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.591636 0.591636 0.000000 O\n0.408364 0.408364 0.000000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cs",
"O"
],
"chemical_system": "Cs-O",
"density": 3.7322057350249933,
"density_atomic": 0.040888942578017826,
"volume": 73.36946887965796,
"volume_molar": 14.728042302657991,
"formula_full": "Cs1 O2",
"formula_reduced": "CsO2",
"formula_anonymous": "AB2",
"energy": -13.730866659999998,
"energy_per_atom": -4.576955553333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.40886666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9990108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.070000Z",
"spacegroup": 139
},
{
"id": "mp-698120",
"created_at": "2022-09-04T14:41:23.206595Z",
"structure_string": "K2 Gd4 Cu2 Mo8 O32\n1.0\n6.422069 2.673310 0.000000\n-6.422069 2.673310 0.000000\n0.000000 1.155045 19.756865\nK Gd Cu Mo O\n2 4 2 8 32\ndirect\n0.029775 0.970225 0.250000 K\n0.970225 0.029775 0.750000 K\n0.147801 0.853689 0.032652 Gd\n0.852199 0.146311 0.967348 Gd\n0.146311 0.852199 0.467348 Gd\n0.853689 0.147801 0.532652 Gd\n0.309210 0.690790 0.250000 Cu\n0.690790 0.309210 0.750000 Cu\n0.547119 0.423035 0.591612 Mo\n0.730882 0.246279 0.147237 Mo\n0.452881 0.576965 0.408388 Mo\n0.753721 0.269118 0.352763 Mo\n0.246279 0.730882 0.647237 Mo\n0.269118 0.753721 0.852763 Mo\n0.576965 0.452881 0.908388 Mo\n0.423035 0.547119 0.091612 Mo\n0.739054 0.017218 0.327807 O\n0.306383 0.492439 0.328246 O\n0.217209 0.257324 0.461466 O\n0.693617 0.507561 0.671754 O\n0.937358 0.415593 0.432939 O\n0.770456 0.677350 0.399525 O\n0.900786 0.595943 0.131109 O\n0.492439 0.306383 0.828246 O\n0.062642 0.584407 0.567061 O\n0.508765 0.173332 0.542129 O\n0.260946 0.982782 0.672193 O\n0.782791 0.742676 0.538534 O\n0.257324 0.217209 0.961466 O\n0.507561 0.693617 0.171754 O\n0.061433 0.469614 0.713436 O\n0.677350 0.770456 0.899525 O\n0.595943 0.900786 0.631109 O\n0.229544 0.322650 0.600475 O\n0.404057 0.099214 0.368891 O\n0.982782 0.260946 0.172193 O\n0.826668 0.491235 0.957871 O\n0.469614 0.061433 0.213436 O\n0.173332 0.508765 0.042129 O\n0.017218 0.739054 0.827807 O\n0.322650 0.229544 0.100475 O\n0.530386 0.938567 0.786564 O\n0.491235 0.826668 0.457871 O\n0.099214 0.404057 0.868891 O\n0.584407 0.062642 0.067061 O\n0.742676 0.782791 0.038534 O\n0.415593 0.937358 0.932939 O\n0.938567 0.530386 0.286564 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"Gd",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Gd-K-Mo-O",
"density": 5.174143804717842,
"density_atomic": 0.07075691982997549,
"volume": 678.3788796253573,
"volume_molar": 8.511027295239579,
"formula_full": "K2 Gd4 Cu2 Mo8 O32",
"formula_reduced": "KGd2Cu(MoO4)4",
"formula_anonymous": "ABC2D4E16",
"energy": -426.05525334,
"energy_per_atom": -8.87615111125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.45525334,
"band_gap": 1.2012,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.349000Z",
"spacegroup": 15
},
{
"id": "mp-1192963",
"created_at": "2022-09-04T14:41:24.453761Z",
"structure_string": "Ce6 Mg23 P1\n1.0\n0.000000 7.236455 7.236455\n7.236455 0.000000 7.236455\n7.236455 7.236455 0.000000\nCe Mg P\n6 23 1\ndirect\n0.801151 0.801151 0.198849 Ce\n0.198849 0.801151 0.198849 Ce\n0.801151 0.198849 0.198849 Ce\n0.198849 0.198849 0.801151 Ce\n0.801151 0.198849 0.801151 Ce\n0.198849 0.801151 0.801151 Ce\n0.829537 0.829537 0.511388 Mg\n0.829537 0.511388 0.829537 Mg\n0.511388 0.829537 0.829537 Mg\n0.829537 0.829537 0.829537 Mg\n0.170463 0.170463 0.488612 Mg\n0.170463 0.488612 0.170463 Mg\n0.488612 0.170463 0.170463 Mg\n0.170463 0.170463 0.170463 Mg\n0.620562 0.620562 0.138314 Mg\n0.620562 0.138314 0.620562 Mg\n0.138314 0.620562 0.620562 Mg\n0.620562 0.620562 0.620562 Mg\n0.379438 0.379438 0.861686 Mg\n0.379438 0.861686 0.379438 Mg\n0.861686 0.379438 0.379438 Mg\n0.379438 0.379438 0.379438 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"P"
],
"chemical_system": "Ce-Mg-P",
"density": 3.134624011610731,
"density_atomic": 0.03958345164953794,
"volume": 757.8924714704659,
"volume_molar": 15.2137838137981,
"formula_full": "Ce6 Mg23 P1",
"formula_reduced": "Ce6Mg23P",
"formula_anonymous": "AB6C23",
"energy": -81.57200698,
"energy_per_atom": -2.7190668993333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.57200698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7489578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 225
}
]
}