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=nsites&page=10175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10173",
"results": [
{
"id": "mp-5079",
"created_at": "2022-09-04T14:45:56.987570Z",
"structure_string": "K8 Sb8 F32\n1.0\n4.645980 0.000000 0.000000\n0.000000 11.820065 0.000000\n0.000000 0.000000 16.692204\nK Sb F\n8 8 32\ndirect\n0.565960 0.000000 0.615947 K\n0.565960 0.000000 0.384053 K\n0.434040 0.500000 0.884053 K\n0.434040 0.500000 0.115947 K\n0.000000 0.250000 0.750000 K\n0.000000 0.750000 0.250000 K\n0.000000 0.750000 0.750000 K\n0.000000 0.250000 0.250000 K\n0.429799 0.000000 0.843017 Sb\n0.429799 0.000000 0.156983 Sb\n0.570201 0.500000 0.656983 Sb\n0.570201 0.500000 0.343017 Sb\n0.987010 0.252495 0.000000 Sb\n0.987010 0.747505 0.000000 Sb\n0.012990 0.752495 0.500000 Sb\n0.012990 0.247505 0.500000 Sb\n0.373148 0.325649 0.000000 F\n0.373148 0.674351 0.000000 F\n0.626852 0.825649 0.500000 F\n0.626852 0.174351 0.500000 F\n0.046710 0.000000 0.791479 F\n0.046710 0.000000 0.208521 F\n0.953290 0.500000 0.708521 F\n0.953290 0.500000 0.291479 F\n0.793335 0.351310 0.596517 F\n0.793335 0.648690 0.403483 F\n0.206665 0.851310 0.903483 F\n0.206665 0.148690 0.096517 F\n0.206665 0.148690 0.903483 F\n0.206665 0.851310 0.096517 F\n0.793335 0.648690 0.596517 F\n0.793335 0.351310 0.403483 F\n0.486410 0.382090 0.256465 F\n0.486410 0.617910 0.743535 F\n0.513590 0.882090 0.243535 F\n0.513590 0.117910 0.756465 F\n0.513590 0.117910 0.243535 F\n0.513590 0.882090 0.756465 F\n0.486410 0.617910 0.256465 F\n0.486410 0.382090 0.743535 F\n0.077073 0.132602 0.409484 F\n0.077073 0.867398 0.590516 F\n0.922927 0.632602 0.090516 F\n0.922927 0.367398 0.909484 F\n0.922927 0.367398 0.090516 F\n0.922927 0.632602 0.909484 F\n0.077073 0.867398 0.409484 F\n0.077073 0.132602 0.590516 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.4324569298327305,
"density_atomic": 0.05236370324445235,
"volume": 916.6654958668405,
"volume_molar": 11.5006013457194,
"formula_full": "K8 Sb8 F32",
"formula_reduced": "KSbF4",
"formula_anonymous": "ABC4",
"energy": -241.19788566,
"energy_per_atom": -5.02495595125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.41388566,
"band_gap": 4.4258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.395000Z",
"spacegroup": 59
},
{
"id": "mp-1229219",
"created_at": "2022-09-04T14:45:57.840938Z",
"structure_string": "Ag3 Te32 Au13\n1.0\n4.521805 16.960284 0.000000\n-4.521805 16.960284 0.000000\n0.000000 0.010911 9.089134\nAg Te Au\n3 32 13\ndirect\n0.073317 0.676384 0.316710 Ag\n0.323616 0.926683 0.683290 Ag\n0.700121 0.299879 0.000000 Ag\n0.405521 0.467407 0.369175 Te\n0.902000 0.971800 0.367560 Te\n0.532593 0.594479 0.630825 Te\n0.028200 0.098000 0.632440 Te\n0.282869 0.344490 0.369240 Te\n0.778129 0.848502 0.367570 Te\n0.655510 0.717131 0.630760 Te\n0.151498 0.221871 0.632430 Te\n0.598792 0.151630 0.018872 Te\n0.099374 0.649811 0.011014 Te\n0.848370 0.401208 0.981128 Te\n0.350189 0.900626 0.988986 Te\n0.142096 0.607497 0.614328 Te\n0.638540 0.111509 0.613180 Te\n0.392503 0.857904 0.385672 Te\n0.888491 0.361460 0.386820 Te\n0.649342 0.345507 0.698298 Te\n0.151987 0.843008 0.702023 Te\n0.654493 0.350658 0.301702 Te\n0.156992 0.848013 0.297977 Te\n0.406944 0.097645 0.702368 Te\n0.906961 0.598400 0.702314 Te\n0.902355 0.593056 0.297632 Te\n0.401600 0.093039 0.297686 Te\n0.872300 0.006556 0.961239 Te\n0.367614 0.511664 0.961258 Te\n0.993444 0.127700 0.038761 Te\n0.488336 0.632386 0.038742 Te\n0.742237 0.878826 0.962316 Te\n0.241668 0.378564 0.962270 Te\n0.121174 0.257763 0.037684 Te\n0.621436 0.758332 0.037730 Te\n0.390414 0.483615 0.665918 Au\n0.890303 0.983899 0.665174 Au\n0.516385 0.609586 0.334082 Au\n0.016101 0.109697 0.334826 Au\n0.267142 0.358035 0.666571 Au\n0.766418 0.859680 0.665785 Au\n0.641965 0.732858 0.333429 Au\n0.140320 0.233582 0.334215 Au\n0.583188 0.166872 0.317869 Au\n0.833128 0.416812 0.682131 Au\n0.191730 0.808270 0.000000 Au\n0.943355 0.557263 0.000147 Au\n0.442737 0.056645 0.999853 Au\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Au"
],
"chemical_system": "Ag-Au-Te",
"density": 8.29889977394239,
"density_atomic": 0.0344305361459053,
"volume": 1394.1113143458404,
"volume_molar": 17.49069702104012,
"formula_full": "Ag3 Te32 Au13",
"formula_reduced": "Ag3Te32Au13",
"formula_anonymous": "A3B13C32",
"energy": -168.97981002,
"energy_per_atom": -3.52041270875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.47581002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.026483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.909000Z",
"spacegroup": 5
},
{
"id": "mp-556837",
"created_at": "2022-09-04T14:46:05.722846Z",
"structure_string": "Ag2 As2 S32 F12\n1.0\n4.107404 9.180390 0.000000\n-4.107404 9.180390 0.000000\n0.000000 3.190803 15.862950\nAg As S F\n2 2 32 12\ndirect\n0.835555 0.164445 0.750000 Ag\n0.164445 0.835555 0.250000 Ag\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.500000 As\n0.997980 0.712415 0.437496 S\n0.098635 0.066103 0.350710 S\n0.042907 0.638255 0.165256 S\n0.957093 0.361745 0.834744 S\n0.933897 0.901365 0.149290 S\n0.712415 0.997980 0.937496 S\n0.107391 0.497711 0.372499 S\n0.066103 0.098635 0.850710 S\n0.298132 0.899321 0.670114 S\n0.910517 0.729277 0.919264 S\n0.681046 0.065021 0.213534 S\n0.065021 0.681046 0.713534 S\n0.520845 0.220256 0.756482 S\n0.089483 0.270723 0.080736 S\n0.502289 0.892609 0.127501 S\n0.100679 0.701868 0.829886 S\n0.287585 0.002020 0.062504 S\n0.892609 0.502289 0.627501 S\n0.934979 0.318954 0.286466 S\n0.899321 0.298132 0.170114 S\n0.270723 0.089483 0.580736 S\n0.729277 0.910517 0.419264 S\n0.361745 0.957093 0.334744 S\n0.479155 0.779744 0.243518 S\n0.002020 0.287585 0.562504 S\n0.638255 0.042907 0.665256 S\n0.497711 0.107391 0.872499 S\n0.318954 0.934979 0.786466 S\n0.701868 0.100679 0.329886 S\n0.779744 0.479155 0.743518 S\n0.220256 0.520845 0.256482 S\n0.901365 0.933897 0.649290 S\n0.458954 0.553258 0.106223 F\n0.567391 0.627074 0.968239 F\n0.275505 0.694525 0.981145 F\n0.627074 0.567391 0.468239 F\n0.432609 0.372926 0.031761 F\n0.305475 0.724495 0.518855 F\n0.724495 0.305475 0.018855 F\n0.694525 0.275505 0.481145 F\n0.541046 0.446742 0.893777 F\n0.446742 0.541046 0.393777 F\n0.372926 0.432609 0.531761 F\n0.553258 0.458954 0.606223 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ag",
"As",
"S",
"F"
],
"chemical_system": "Ag-As-F-S",
"density": 2.248149587717321,
"density_atomic": 0.040123492944612864,
"volume": 1196.3066143383876,
"volume_molar": 15.009014215968342,
"formula_full": "Ag2 As2 S32 F12",
"formula_reduced": "AgAs(S8F3)2",
"formula_anonymous": "ABC6D16",
"energy": -222.53661383,
"energy_per_atom": -4.636179454791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.89661383,
"band_gap": 2.7366,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.872000Z",
"spacegroup": 15
},
{
"id": "mp-767576",
"created_at": "2022-09-04T14:46:01.904765Z",
"structure_string": "Li24 Mn4 O16 F4\n1.0\n-4.786201 -2.579780 0.000296\n4.614234 -7.423633 -0.000096\n-0.086477 -5.001889 9.505821\nLi Mn O F\n24 4 16 4\ndirect\n0.147642 0.549261 0.746480 Li\n0.647579 0.049152 0.746537 Li\n0.355800 0.954299 0.246614 Li\n0.855835 0.454272 0.246611 Li\n0.287885 0.659277 0.242017 Li\n0.787868 0.159232 0.242036 Li\n0.219973 0.848804 0.741991 Li\n0.720072 0.348738 0.742040 Li\n0.616415 0.105011 0.001065 Li\n0.116530 0.605025 0.001030 Li\n0.132324 0.643914 0.501043 Li\n0.632332 0.143891 0.501046 Li\n0.410708 0.869115 0.504656 Li\n0.910626 0.369104 0.504720 Li\n0.334703 0.876106 0.004642 Li\n0.834683 0.376141 0.004628 Li\n0.384375 0.392943 0.450892 Li\n0.884534 0.892994 0.450864 Li\n0.914780 0.906545 0.950887 Li\n0.414679 0.406398 0.950909 Li\n0.146479 0.139957 0.059057 Li\n0.646657 0.640047 0.058986 Li\n0.544593 0.551034 0.559038 Li\n0.044571 0.051045 0.559064 Li\n0.736007 0.727024 0.740711 Mn\n0.773272 0.782107 0.240855 Mn\n0.236013 0.227227 0.740765 Mn\n0.273394 0.282421 0.240649 Mn\n0.474707 0.750390 0.389198 O\n0.974845 0.250467 0.389176 O\n0.886257 0.610263 0.889020 O\n0.386159 0.110237 0.889111 O\n0.585127 0.862426 0.100697 O\n0.084951 0.362426 0.100640 O\n0.064166 0.787001 0.600551 O\n0.564075 0.286993 0.600557 O\n0.116349 0.412087 0.614541 O\n0.616348 0.911998 0.614494 O\n0.518913 0.223633 0.114273 O\n0.018886 0.723563 0.114330 O\n0.993238 0.974711 0.251568 O\n0.493307 0.474767 0.251553 O\n0.505070 0.523575 0.751595 O\n0.005175 0.023744 0.751549 O\n0.933611 0.248303 0.899485 F\n0.433832 0.748263 0.899471 F\n0.417378 0.102050 0.399154 F\n0.917283 0.602019 0.399200 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.645366665187393,
"density_atomic": 0.10645349915932768,
"volume": 450.90110122316383,
"volume_molar": 5.6570622925102105,
"formula_full": "Li24 Mn4 O16 F4",
"formula_reduced": "Li6MnO4F",
"formula_anonymous": "ABC4D6",
"energy": -274.60581803,
"energy_per_atom": -5.720954542291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.09381803,
"band_gap": 0.9823,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.061000Z",
"spacegroup": 4
},
{
"id": "mp-26751",
"created_at": "2022-09-04T14:45:56.944853Z",
"structure_string": "Li8 Cr4 P8 O28\n1.0\n13.709296 0.000000 0.000000\n0.000000 5.104070 0.000000\n0.000000 0.476937 7.951149\nLi Cr P O\n8 4 8 28\ndirect\n0.100598 0.191671 0.858711 Li\n0.899402 0.808329 0.141289 Li\n0.302474 0.260370 0.170973 Li\n0.802474 0.239630 0.329027 Li\n0.399402 0.691671 0.358711 Li\n0.697526 0.739630 0.829027 Li\n0.197526 0.760370 0.670973 Li\n0.600598 0.308329 0.641289 Li\n0.153232 0.787499 0.241316 Cr\n0.653232 0.712501 0.258684 Cr\n0.346768 0.287499 0.741316 Cr\n0.846768 0.212501 0.758684 Cr\n0.826616 0.731296 0.530005 P\n0.173384 0.268704 0.469995 P\n0.524926 0.211850 0.276278 P\n0.024926 0.288150 0.223722 P\n0.326616 0.768704 0.969995 P\n0.975074 0.711850 0.776278 P\n0.673384 0.231296 0.030005 P\n0.475074 0.788150 0.723722 P\n0.941748 0.735702 0.576738 O\n0.101935 0.129805 0.127695 O\n0.558252 0.235702 0.076738 O\n0.710715 0.512885 0.046588 O\n0.289285 0.487115 0.953412 O\n0.441748 0.764298 0.923262 O\n0.898065 0.870195 0.872305 O\n0.278600 0.960553 0.836730 O\n0.682929 0.134993 0.852667 O\n0.969491 0.415283 0.826847 O\n0.075503 0.831124 0.781082 O\n0.575503 0.668876 0.718918 O\n0.778600 0.539447 0.663270 O\n0.317071 0.865007 0.147333 O\n0.182929 0.365007 0.647333 O\n0.398065 0.629805 0.627695 O\n0.469491 0.084717 0.673153 O\n0.789285 0.012885 0.546588 O\n0.210715 0.987115 0.453412 O\n0.058252 0.264298 0.423262 O\n0.601935 0.370195 0.372305 O\n0.817071 0.634993 0.352667 O\n0.530509 0.915283 0.326847 O\n0.221400 0.460553 0.336730 O\n0.424497 0.331124 0.281082 O\n0.924497 0.168876 0.218918 O\n0.030509 0.584717 0.173153 O\n0.721400 0.039447 0.163270 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.863092628736929,
"density_atomic": 0.08627392767944198,
"volume": 556.3673903702174,
"volume_molar": 6.980255706423579,
"formula_full": "Li8 Cr4 P8 O28",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -361.63218075,
"energy_per_atom": -7.534003765624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.40018075,
"band_gap": 2.8275,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0075834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.375000Z",
"spacegroup": 14
},
{
"id": "mp-861528",
"created_at": "2022-09-04T14:45:57.829525Z",
"structure_string": "V12 Co4 O32\n1.0\n-4.277208 4.984248 7.276493\n4.277208 -4.984248 7.276493\n4.277208 4.984248 -7.276493\nV Co O\n12 4 32\ndirect\n0.757648 0.199458 0.554668 V\n0.644790 0.699458 0.941810 V\n0.991077 0.342938 0.029167 V\n0.313771 0.842938 0.851861 V\n0.690691 0.520444 0.167211 V\n0.353233 0.020444 0.329753 V\n0.646767 0.976519 0.667211 V\n0.309309 0.476519 0.829753 V\n0.686229 0.538090 0.529167 V\n0.008923 0.038090 0.351861 V\n0.355210 0.297020 0.054668 V\n0.242352 0.797020 0.441810 V\n0.986143 0.965419 0.636972 Co\n0.328447 0.465419 0.479276 Co\n0.671553 0.150829 0.136972 Co\n0.013857 0.650829 0.979276 Co\n0.876738 0.631316 0.734638 O\n0.896679 0.131316 0.254578 O\n0.853869 0.773791 0.093409 O\n0.680381 0.273791 0.419922 O\n0.881408 0.067469 0.480991 O\n0.576055 0.888761 0.009476 O\n0.879285 0.388761 0.812706 O\n0.586478 0.567469 0.686061 O\n0.857954 0.088563 0.782249 O\n0.306314 0.588563 0.730608 O\n0.596084 0.072991 0.510555 O\n0.562436 0.572991 0.976907 O\n0.808105 0.418025 0.068621 O\n0.799666 0.734761 0.377947 O\n0.349404 0.918025 0.109920 O\n0.356814 0.234761 0.435095 O\n0.650596 0.760516 0.568621 O\n0.191895 0.260516 0.609920 O\n0.200334 0.578281 0.935095 O\n0.643186 0.078281 0.877947 O\n0.437564 0.414470 0.010555 O\n0.403916 0.914470 0.476907 O\n0.693686 0.424295 0.282249 O\n0.142046 0.924295 0.230608 O\n0.423945 0.433422 0.312706 O\n0.120715 0.933422 0.509476 O\n0.118592 0.599583 0.186061 O\n0.413522 0.099583 0.980991 O\n0.146131 0.239540 0.919922 O\n0.319619 0.739540 0.593409 O\n0.123262 0.857900 0.754578 O\n0.103321 0.357900 0.234638 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"V",
"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 3.6368897329291276,
"density_atomic": 0.0773569104964954,
"volume": 620.5004787797802,
"volume_molar": 7.7848775517900615,
"formula_full": "V12 Co4 O32",
"formula_reduced": "V3CoO8",
"formula_anonymous": "AB3C8",
"energy": -401.91600962,
"energy_per_atom": -8.373250200416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.98000962,
"band_gap": 1.8486,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.194000Z",
"spacegroup": 45
},
{
"id": "mp-760002",
"created_at": "2022-09-04T14:45:57.040471Z",
"structure_string": "Li12 Cu8 F28\n1.0\n8.639077 0.000000 0.000000\n0.000000 7.088614 0.000000\n0.000000 1.950284 8.721414\nLi Cu F\n12 8 28\ndirect\n0.690913 0.935971 0.953715 Li\n0.809087 0.935971 0.453715 Li\n0.166932 0.772433 0.859973 Li\n0.845948 0.711041 0.804554 Li\n0.333068 0.772433 0.359973 Li\n0.654052 0.711041 0.304554 Li\n0.345948 0.288959 0.695446 Li\n0.666932 0.227567 0.640027 Li\n0.154052 0.288959 0.195446 Li\n0.833068 0.227567 0.140027 Li\n0.190913 0.064029 0.546285 Li\n0.309087 0.064029 0.046285 Li\n0.495090 0.813490 0.658641 Cu\n0.004910 0.813490 0.158641 Cu\n0.072586 0.629472 0.578875 Cu\n0.427414 0.629472 0.078875 Cu\n0.572586 0.370528 0.921125 Cu\n0.927414 0.370528 0.421125 Cu\n0.995090 0.186510 0.841359 Cu\n0.504910 0.186510 0.341359 Cu\n0.673405 0.928953 0.734870 F\n0.921273 0.845598 0.953979 F\n0.952279 0.840347 0.611762 F\n0.826595 0.928953 0.234870 F\n0.392721 0.740836 0.854235 F\n0.578727 0.845598 0.453979 F\n0.291690 0.799735 0.570509 F\n0.547721 0.840347 0.111762 F\n0.689024 0.585527 0.944604 F\n0.107279 0.740836 0.354235 F\n0.208310 0.799735 0.070509 F\n0.055129 0.547492 0.799661 F\n0.810976 0.585527 0.444604 F\n0.555129 0.452508 0.700339 F\n0.444871 0.547492 0.299661 F\n0.189024 0.414473 0.555396 F\n0.944871 0.452508 0.200339 F\n0.791690 0.200265 0.929491 F\n0.892721 0.259164 0.645765 F\n0.310976 0.414473 0.055396 F\n0.452279 0.159653 0.888238 F\n0.708310 0.200265 0.429491 F\n0.421273 0.154402 0.546021 F\n0.607279 0.259164 0.145765 F\n0.173405 0.071047 0.765130 F\n0.047721 0.159653 0.388238 F\n0.078727 0.154402 0.046021 F\n0.326595 0.071047 0.265130 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.493422893742027,
"density_atomic": 0.08987225974148762,
"volume": 534.0913885782915,
"volume_molar": 6.7007781681715155,
"formula_full": "Li12 Cu8 F28",
"formula_reduced": "Li3Cu2F7",
"formula_anonymous": "A2B3C7",
"energy": -226.20841836,
"energy_per_atom": -4.7126753825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.27241836,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9998752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.331000Z",
"spacegroup": 14
},
{
"id": "mp-23581",
"created_at": "2022-09-04T14:45:57.785423Z",
"structure_string": "Cr6 B14 Br2 O26\n1.0\n0.000000 6.147268 6.147268\n6.147268 0.000000 6.147268\n6.147268 6.147268 0.000000\nCr B Br O\n6 14 2 26\ndirect\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.920084 0.920084 0.920084 B\n0.420084 0.739747 0.420084 B\n0.920084 0.920084 0.239747 B\n0.239747 0.920084 0.920084 B\n0.420084 0.420084 0.420084 B\n0.739747 0.420084 0.420084 B\n0.420084 0.420084 0.739747 B\n0.920084 0.239747 0.920084 B\n0.250000 0.250000 0.750000 B\n0.250000 0.750000 0.750000 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.250000 0.750000 B\n0.750000 0.750000 0.250000 B\n0.750000 0.750000 0.750000 Br\n0.250000 0.250000 0.250000 Br\n0.295555 0.744955 0.895318 O\n0.895318 0.064173 0.295555 O\n0.795555 0.244955 0.564173 O\n0.244955 0.395318 0.564173 O\n0.244955 0.564173 0.795555 O\n0.244955 0.795555 0.395318 O\n0.395318 0.795555 0.564173 O\n0.564173 0.795555 0.244955 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.744955 0.295555 0.064173 O\n0.395318 0.244955 0.795555 O\n0.795555 0.564173 0.395318 O\n0.395318 0.564173 0.244955 O\n0.564173 0.395318 0.795555 O\n0.564173 0.244955 0.395318 O\n0.795555 0.395318 0.244955 O\n0.064173 0.295555 0.895318 O\n0.895318 0.295555 0.744955 O\n0.295555 0.895318 0.064173 O\n0.895318 0.744955 0.064173 O\n0.295555 0.064173 0.744955 O\n0.064173 0.744955 0.295555 O\n0.744955 0.895318 0.295555 O\n0.744955 0.064173 0.895318 O\n0.064173 0.895318 0.744955 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"B",
"Br",
"O"
],
"chemical_system": "B-Br-Cr-O",
"density": 3.713980485941569,
"density_atomic": 0.10331533775599266,
"volume": 464.59703895432335,
"volume_molar": 5.82889326096279,
"formula_full": "Cr6 B14 Br2 O26",
"formula_reduced": "Cr3B7BrO13",
"formula_anonymous": "AB3C7D13",
"energy": -408.99536303,
"energy_per_atom": -8.520736729791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.07136303,
"band_gap": 2.4249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.858000Z",
"spacegroup": 219
},
{
"id": "mp-1644867",
"created_at": "2022-09-04T14:45:57.752675Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-0.027336 0.068508 6.463374\n5.417044 5.782428 2.710632\n-6.269644 5.936417 -0.063351\nLi Mn O\n14 10 24\ndirect\n0.335075 0.160114 0.001159 Li\n0.331523 0.672725 0.498480 Li\n0.333369 0.416626 0.249964 Li\n0.332955 0.916952 0.750050 Li\n0.333141 0.416835 0.750399 Li\n0.333517 0.916727 0.249899 Li\n0.659286 0.837191 0.018957 Li\n0.658510 0.334409 0.519730 Li\n0.007034 0.499839 0.981460 Li\n0.007159 0.995879 0.480335 Li\n0.008540 0.247345 0.750014 Li\n0.009950 0.754218 0.255219 Li\n0.658372 0.586607 0.751309 Li\n0.656583 0.078934 0.244550 Li\n0.329459 0.163418 0.499385 Mn\n0.336472 0.669790 0.000735 Mn\n0.003130 0.497416 0.508352 Mn\n0.997732 0.996855 0.007561 Mn\n0.664365 0.334170 0.991642 Mn\n0.669217 0.836284 0.492402 Mn\n0.003371 0.747765 0.749004 Mn\n0.001757 0.246788 0.252729 Mn\n0.665541 0.586270 0.247298 Mn\n0.662748 0.085674 0.749968 Mn\n0.986655 0.488262 0.272187 O\n0.985733 0.988727 0.777043 O\n0.680942 0.344802 0.227423 O\n0.680052 0.844555 0.722657 O\n0.313592 0.909962 0.000257 O\n0.322300 0.400775 0.499590 O\n0.345629 0.433371 0.000539 O\n0.352551 0.923864 0.499650 O\n0.667554 0.316149 0.764315 O\n0.669918 0.818273 0.271057 O\n0.999309 0.517346 0.735858 O\n0.996736 0.014485 0.228869 O\n0.317255 0.673896 0.773820 O\n0.316898 0.169957 0.271471 O\n0.350756 0.663214 0.228400 O\n0.347787 0.160112 0.726549 O\n0.650469 0.600153 0.992139 O\n0.649661 0.074849 0.487878 O\n0.016625 0.758680 0.012222 O\n0.016370 0.233034 0.507674 O\n0.991352 0.233189 0.992740 O\n0.987728 0.764092 0.494869 O\n0.678772 0.069378 0.005085 O\n0.676553 0.600044 0.507103 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.876181055178397,
"density_atomic": 0.10872547658993255,
"volume": 441.47886498613485,
"volume_molar": 5.538849723982374,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.85642708,
"energy_per_atom": -7.080342230833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.68842708,
"band_gap": 0.7704,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0027324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.268000Z",
"spacegroup": 2
},
{
"id": "mp-1218745",
"created_at": "2022-09-04T14:46:06.074358Z",
"structure_string": "Sr12 Cu3 Ir6 O27\n1.0\n8.072841 0.000000 0.000000\n-0.005285 9.804173 0.000000\n-0.021681 -4.871436 8.561877\nSr Cu Ir O\n12 3 6 27\ndirect\n0.254482 0.693905 0.666852 Sr\n0.252475 0.329742 0.022962 Sr\n0.252498 0.988643 0.324118 Sr\n0.751966 0.026845 0.339020 Sr\n0.744728 0.670795 0.692809 Sr\n0.744060 0.316043 0.986877 Sr\n0.000985 0.004039 0.678165 Sr\n0.999499 0.321844 0.322752 Sr\n0.999440 0.675542 0.005165 Sr\n0.497035 0.006653 0.652975 Sr\n0.500516 0.358995 0.358810 Sr\n0.503547 0.641572 0.007191 Sr\n0.499988 0.999977 0.061813 Cu\n0.734209 0.725895 0.389122 Cu\n0.266097 0.389763 0.726411 Cu\n0.078800 0.661103 0.329688 Ir\n0.921082 0.333595 0.664594 Ir\n0.155734 0.998361 0.997127 Ir\n0.844150 0.997657 0.995788 Ir\n0.390658 0.662458 0.331147 Ir\n0.609267 0.333461 0.664280 Ir\n0.308990 0.155264 0.164485 O\n0.311876 0.840561 0.001622 O\n0.288482 0.005726 0.831955 O\n0.709918 0.995016 0.826519 O\n0.691245 0.159439 0.158107 O\n0.688665 0.842968 0.007579 O\n0.236943 0.643096 0.152046 O\n0.236784 0.846244 0.492175 O\n0.236254 0.502200 0.351816 O\n0.763985 0.496356 0.849351 O\n0.762931 0.154741 0.644755 O\n0.763294 0.354359 0.504979 O\n0.050692 0.178765 0.490409 O\n0.077360 0.501750 0.688531 O\n0.078245 0.318246 0.811635 O\n0.923617 0.684252 0.497322 O\n0.946769 0.487412 0.176191 O\n0.922132 0.808786 0.314165 O\n0.473789 0.173981 0.487791 O\n0.455505 0.506795 0.686703 O\n0.455957 0.319476 0.818784 O\n0.543436 0.684763 0.504887 O\n0.525351 0.483910 0.171853 O\n0.546463 0.816683 0.318811 O\n0.001074 0.994986 0.164820 O\n0.000409 0.832582 0.830167 O\n0.998618 0.162257 0.992476 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"Ir",
"O"
],
"chemical_system": "Cu-Ir-O-Sr",
"density": 6.928264212991583,
"density_atomic": 0.07083287802302542,
"volume": 677.65141470599,
"volume_molar": 8.501900428276262,
"formula_full": "Sr12 Cu3 Ir6 O27",
"formula_reduced": "Sr4CuIr2O9",
"formula_anonymous": "AB2C4D9",
"energy": -324.87047618,
"energy_per_atom": -6.768134920416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.32147618,
"band_gap": 0.2241000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0008193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.060000Z",
"spacegroup": 1
},
{
"id": "mp-21591",
"created_at": "2022-09-04T14:45:56.669826Z",
"structure_string": "Zr12 Cr12 Si24\n1.0\n8.024479 0.000000 0.000000\n0.000000 9.139000 0.000000\n0.000000 0.000000 9.808432\nZr Cr Si\n12 12 24\ndirect\n0.500000 0.830523 0.320066 Zr\n0.500000 0.169477 0.679934 Zr\n0.500000 0.330523 0.179934 Zr\n0.500000 0.669477 0.820066 Zr\n0.746644 0.172403 0.952138 Zr\n0.746644 0.827597 0.047862 Zr\n0.253356 0.672403 0.547862 Zr\n0.253356 0.327597 0.452138 Zr\n0.253356 0.827597 0.047862 Zr\n0.253356 0.172403 0.952138 Zr\n0.746644 0.327597 0.452138 Zr\n0.746644 0.672403 0.547862 Zr\n0.749543 0.920587 0.746202 Cr\n0.254441 0.500000 0.000000 Cr\n0.254441 0.000000 0.500000 Cr\n0.745559 0.500000 0.000000 Cr\n0.749543 0.420587 0.753798 Cr\n0.749543 0.579413 0.246202 Cr\n0.250457 0.920587 0.746202 Cr\n0.250457 0.079413 0.253798 Cr\n0.250457 0.579413 0.246202 Cr\n0.250457 0.420587 0.753798 Cr\n0.749543 0.079413 0.253798 Cr\n0.745559 0.000000 0.500000 Cr\n0.000000 0.609659 0.098475 Si\n0.000000 0.390341 0.901525 Si\n0.000000 0.109659 0.401525 Si\n0.000000 0.890341 0.598475 Si\n0.500000 0.624289 0.103985 Si\n0.500000 0.375711 0.896015 Si\n0.500000 0.124289 0.396015 Si\n0.500000 0.875711 0.603985 Si\n0.000000 0.540327 0.374667 Si\n0.000000 0.459673 0.625333 Si\n0.000000 0.040327 0.125333 Si\n0.000000 0.959673 0.874667 Si\n0.500000 0.539385 0.379365 Si\n0.500000 0.460615 0.620635 Si\n0.500000 0.039385 0.120635 Si\n0.500000 0.960615 0.879365 Si\n0.850982 0.170814 0.681118 Si\n0.850982 0.670814 0.818882 Si\n0.149018 0.670814 0.818882 Si\n0.149018 0.329186 0.181118 Si\n0.149018 0.829186 0.318882 Si\n0.149018 0.170814 0.681118 Si\n0.850982 0.329186 0.181118 Si\n0.850982 0.829186 0.318882 Si\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Si"
],
"chemical_system": "Cr-Si-Zr",
"density": 5.5235845360162745,
"density_atomic": 0.06673076900051116,
"volume": 719.308359830715,
"volume_molar": 9.024533734886031,
"formula_full": "Zr12 Cr12 Si24",
"formula_reduced": "ZrCrSi2",
"formula_anonymous": "ABC2",
"energy": -376.72431494,
"energy_per_atom": -7.848423227916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.42831494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.904000Z",
"spacegroup": 55
},
{
"id": "mp-1227719",
"created_at": "2022-09-04T14:46:16.048486Z",
"structure_string": "Ca8 Al6 Cr2 Si2 B2 O28\n1.0\n-0.008612 -0.044930 5.058387\n7.731755 7.759404 -0.082144\n-7.648752 7.675475 -0.055174\nCa Al Cr Si B O\n8 6 2 2 2 28\ndirect\n0.499838 0.237468 0.907579 Ca\n0.499968 0.737446 0.407594 Ca\n0.493089 0.421117 0.262281 Ca\n0.493058 0.921090 0.762323 Ca\n0.516559 0.736146 0.084488 Ca\n0.516514 0.236111 0.584486 Ca\n0.476591 0.596729 0.760467 Ca\n0.476649 0.096686 0.260446 Ca\n0.998893 0.502525 0.008695 Al\n0.998831 0.002530 0.508746 Al\n0.997724 0.507133 0.491225 Al\n0.997614 0.007087 0.991317 Al\n0.958798 0.751694 0.893481 Al\n0.958840 0.251703 0.393483 Al\n0.038309 0.887298 0.249093 Cr\n0.038407 0.387377 0.748924 Cr\n0.945348 0.251053 0.104957 Si\n0.945370 0.751029 0.604962 Si\n0.056464 0.603935 0.249664 B\n0.056367 0.103936 0.749712 B\n0.180983 0.736499 0.241526 O\n0.180738 0.236499 0.741616 O\n0.815174 0.253029 0.243254 O\n0.815203 0.753017 0.743251 O\n0.806176 0.367741 0.034244 O\n0.806186 0.867711 0.534261 O\n0.195639 0.554093 0.365123 O\n0.195535 0.054041 0.865211 O\n0.796458 0.621411 0.956799 O\n0.796424 0.121409 0.456773 O\n0.197218 0.472806 0.624594 O\n0.196874 0.972647 0.124656 O\n0.204856 0.459759 0.881776 O\n0.204893 0.959843 0.381825 O\n0.801517 0.877145 0.961568 O\n0.801562 0.377152 0.461594 O\n0.185978 0.542286 0.141618 O\n0.185937 0.042278 0.641655 O\n0.798925 0.130704 0.039834 O\n0.798943 0.630688 0.539824 O\n0.264197 0.249792 0.103832 O\n0.264216 0.749802 0.603833 O\n0.774900 0.601925 0.252128 O\n0.774884 0.101931 0.752120 O\n0.299850 0.750913 0.891209 O\n0.299852 0.250910 0.391210 O\n0.696815 0.387009 0.750408 O\n0.696836 0.886869 0.250334 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ca",
"Al",
"Cr",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Ca-Cr-O-Si",
"density": 3.076495009411295,
"density_atomic": 0.07995278378781377,
"volume": 600.3543307183264,
"volume_molar": 7.532121428044487,
"formula_full": "Ca8 Al6 Cr2 Si2 B2 O28",
"formula_reduced": "Ca4Al3CrSiBO14",
"formula_anonymous": "ABCD3E4F14",
"energy": -375.35917199,
"energy_per_atom": -7.8199827497916665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.12517199,
"band_gap": 2.5198,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0040588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.356000Z",
"spacegroup": 1
}
]
}