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_stable&page=36",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=34",
"results": [
{
"id": "mp-755261",
"created_at": "2022-09-04T14:39:25.020202Z",
"structure_string": "Mn6 O2 F10\n1.0\n3.221938 0.000000 0.000000\n0.000000 4.950992 0.000000\n0.000000 0.643935 14.791384\nMn O F\n6 2 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.015792 0.327787 Mn\n0.000000 0.984208 0.672213 Mn\n0.500000 0.476140 0.174743 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.523860 0.825257 Mn\n0.000000 0.697094 0.766519 O\n0.000000 0.302906 0.233481 O\n0.500000 0.811908 0.268270 F\n0.500000 0.804355 0.599128 F\n0.500000 0.799465 0.937914 F\n0.000000 0.681032 0.107087 F\n0.000000 0.707262 0.430911 F\n0.000000 0.292738 0.569089 F\n0.000000 0.318968 0.892913 F\n0.500000 0.200535 0.062086 F\n0.500000 0.195645 0.400872 F\n0.500000 0.188092 0.731730 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8820746319710517,
"density_atomic": 0.0762876592515375,
"volume": 235.94904046865517,
"volume_molar": 7.893990743828766,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
"energy": -133.06322389,
"energy_per_atom": -7.392401327222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.06122389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0066717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.942000Z",
"spacegroup": 10
},
{
"id": "mp-1186802",
"created_at": "2022-09-04T14:39:25.021572Z",
"structure_string": "Pu1 Ag3\n1.0\n0.000000 3.542976 3.542976\n3.542976 0.000000 3.542976\n3.542976 3.542976 0.000000\nPu Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pu",
"Ag"
],
"chemical_system": "Ag-Pu",
"density": 10.596449601314664,
"density_atomic": 0.044970256461921064,
"volume": 88.94768041598857,
"volume_molar": 13.391386293514465,
"formula_full": "Pu1 Ag3",
"formula_reduced": "PuAg3",
"formula_anonymous": "AB3",
"energy": -22.43659262,
"energy_per_atom": -5.609148155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.43659262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5375832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.151000Z",
"spacegroup": 225
},
{
"id": "mp-1018751",
"created_at": "2022-09-04T14:39:25.027135Z",
"structure_string": "La2 S4\n1.0\n4.046343 0.000000 0.000000\n0.000000 4.046343 0.000000\n0.000000 0.000000 8.317678\nLa S\n2 4\ndirect\n0.000000 0.500000 0.724233 La\n0.500000 0.000000 0.275767 La\n0.000000 0.500000 0.363972 S\n0.500000 0.000000 0.636028 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"S"
],
"chemical_system": "La-S",
"density": 4.951348739781563,
"density_atomic": 0.044057896494318294,
"volume": 136.18444087029349,
"volume_molar": 13.668697870713405,
"formula_full": "La2 S4",
"formula_reduced": "LaS2",
"formula_anonymous": "AB2",
"energy": -39.02815211,
"energy_per_atom": -6.504692018333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.01615211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.469000Z",
"spacegroup": 129
},
{
"id": "mp-1215496",
"created_at": "2022-09-04T14:39:25.038163Z",
"structure_string": "Zn1 Cd1 Ag2\n1.0\n3.208802 0.000000 0.000000\n0.000000 3.208802 0.000000\n0.000000 0.000000 6.951923\nZn Cd Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.723858 Ag\n0.000000 0.000000 0.276142 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Zn",
"density": 9.129884516951687,
"density_atomic": 0.05588164715667497,
"volume": 71.57985140962701,
"volume_molar": 10.776598519216458,
"formula_full": "Zn1 Cd1 Ag2",
"formula_reduced": "ZnCdAg2",
"formula_anonymous": "ABC2",
"energy": -8.06510152,
"energy_per_atom": -2.01627538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.06510152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.643000Z",
"spacegroup": 123
},
{
"id": "mp-698262",
"created_at": "2022-09-04T14:39:28.135961Z",
"structure_string": "V4 H64 C16 N12 O48\n1.0\n8.043920 0.000000 0.000000\n0.000000 11.343260 0.000000\n0.000000 0.000000 15.918564\nV H C N O\n4 64 16 12 48\ndirect\n0.535550 0.040310 0.242914 V\n0.035550 0.459690 0.757086 V\n0.464450 0.540310 0.257086 V\n0.964450 0.959690 0.742914 V\n0.489318 0.078351 0.012105 H\n0.989318 0.421649 0.987895 H\n0.510682 0.578351 0.487895 H\n0.010682 0.921649 0.512105 H\n0.403977 0.108180 0.925018 H\n0.903977 0.391820 0.074982 H\n0.596023 0.608180 0.574982 H\n0.096023 0.891820 0.425018 H\n0.159312 0.959277 0.165514 H\n0.659312 0.540723 0.834486 H\n0.840688 0.459277 0.334486 H\n0.340688 0.040723 0.665514 H\n0.962035 0.966714 0.170205 H\n0.462035 0.533286 0.829795 H\n0.037965 0.466714 0.329795 H\n0.537965 0.033286 0.670205 H\n0.962282 0.095378 0.421561 H\n0.462282 0.404622 0.578439 H\n0.037718 0.595378 0.078439 H\n0.537718 0.904622 0.921561 H\n0.025681 0.236430 0.404715 H\n0.525681 0.263570 0.595285 H\n0.974319 0.736430 0.095285 H\n0.474319 0.763570 0.904715 H\n0.833358 0.208339 0.445031 H\n0.333358 0.291661 0.554969 H\n0.166642 0.708339 0.054969 H\n0.666642 0.791661 0.945031 H\n0.867885 0.176711 0.344844 H\n0.367885 0.323289 0.655156 H\n0.132115 0.676711 0.155156 H\n0.632115 0.823289 0.844844 H\n0.099064 0.284438 0.160297 H\n0.599064 0.215562 0.839703 H\n0.900936 0.784438 0.339703 H\n0.400936 0.715562 0.660297 H\n0.274101 0.204276 0.170153 H\n0.774101 0.295724 0.829847 H\n0.725899 0.704276 0.329847 H\n0.225899 0.795724 0.670153 H\n0.287221 0.346065 0.139490 H\n0.787221 0.153935 0.860510 H\n0.712779 0.846065 0.360510 H\n0.212779 0.653935 0.639490 H\n0.204183 0.246367 0.071709 H\n0.704183 0.253633 0.928291 H\n0.795817 0.746367 0.428291 H\n0.295817 0.753633 0.571709 H\n0.256194 0.022098 0.469572 H\n0.756194 0.477902 0.530428 H\n0.743806 0.522098 0.030428 H\n0.243806 0.977902 0.969572 H\n0.429047 0.051724 0.525011 H\n0.929047 0.448275 0.474989 H\n0.570953 0.551724 0.974989 H\n0.070953 0.948276 0.025011 H\n0.443674 0.022443 0.418890 H\n0.943674 0.477557 0.581110 H\n0.556326 0.522443 0.081110 H\n0.056326 0.977557 0.918890 H\n0.356298 0.150463 0.451315 H\n0.856298 0.349537 0.548685 H\n0.643702 0.650463 0.048685 H\n0.143702 0.849537 0.951315 H\n0.768912 0.223963 0.189495 C\n0.268912 0.276037 0.810505 C\n0.231088 0.723963 0.310505 C\n0.731088 0.776037 0.689495 C\n0.672344 0.203873 0.106484 C\n0.172344 0.296127 0.893516 C\n0.327656 0.703873 0.393516 C\n0.827656 0.796127 0.606484 C\n0.483634 0.851558 0.124407 C\n0.983634 0.648442 0.875593 C\n0.516366 0.351558 0.375593 C\n0.016366 0.148442 0.624407 C\n0.676007 0.858658 0.129899 C\n0.176007 0.641342 0.870101 C\n0.323993 0.358658 0.370101 C\n0.823993 0.141342 0.629899 C\n0.923317 0.179620 0.403701 N\n0.423317 0.320380 0.596299 N\n0.076683 0.679620 0.096299 N\n0.576683 0.820380 0.903701 N\n0.215871 0.269727 0.134704 N\n0.715871 0.230273 0.865296 N\n0.784129 0.769727 0.365296 N\n0.284129 0.730273 0.634704 N\n0.372586 0.062182 0.466437 N\n0.872586 0.437818 0.533563 N\n0.627414 0.562182 0.033563 N\n0.127414 0.937818 0.966437 N\n0.568694 0.974657 0.336477 O\n0.068694 0.525343 0.663523 O\n0.431306 0.474657 0.163523 O\n0.931306 0.025343 0.836477 O\n0.722207 0.157970 0.252163 O\n0.222207 0.342030 0.747837 O\n0.277793 0.657970 0.247837 O\n0.777793 0.842030 0.752163 O\n0.561948 0.122161 0.111149 O\n0.061948 0.377839 0.888851 O\n0.438052 0.622161 0.388851 O\n0.938052 0.877839 0.611149 O\n0.882906 0.297227 0.193563 O\n0.382906 0.202773 0.806437 O\n0.117094 0.797227 0.306437 O\n0.617094 0.702773 0.693563 O\n0.708789 0.265296 0.044233 O\n0.208789 0.234704 0.955767 O\n0.291211 0.765296 0.455767 O\n0.791211 0.734704 0.544233 O\n0.371291 0.126231 0.258729 O\n0.871291 0.373769 0.741271 O\n0.628709 0.626231 0.241271 O\n0.128709 0.873769 0.758729 O\n0.406170 0.922645 0.176044 O\n0.906170 0.577355 0.823956 O\n0.593830 0.422645 0.323956 O\n0.093830 0.077355 0.676044 O\n0.729884 0.931959 0.184574 O\n0.229884 0.568041 0.815426 O\n0.270116 0.431959 0.315426 O\n0.770116 0.068041 0.684574 O\n0.415689 0.783893 0.074710 O\n0.915689 0.716107 0.925290 O\n0.584311 0.283893 0.425290 O\n0.084311 0.216107 0.574710 O\n0.761673 0.795049 0.082271 O\n0.261673 0.704951 0.917729 O\n0.238327 0.295049 0.417729 O\n0.738327 0.204951 0.582271 O\n0.452434 0.042957 0.957814 O\n0.952434 0.457043 0.042186 O\n0.547566 0.542957 0.542186 O\n0.047566 0.957043 0.457814 O\n0.060163 0.990435 0.137319 O\n0.560163 0.509565 0.862681 O\n0.939837 0.490435 0.362681 O\n0.439837 0.009565 0.637319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-V",
"density": 1.5965391579385524,
"density_atomic": 0.09914092687637371,
"volume": 1452.477846808558,
"volume_molar": 6.074323641849205,
"formula_full": "V4 H64 C16 N12 O48",
"formula_reduced": "VH16C4(NO4)3",
"formula_anonymous": "AB3C4D12E16",
"energy": -912.09423886,
"energy_per_atom": -6.333987769861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.98623886,
"band_gap": 3.0852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.679000Z",
"spacegroup": 19
},
{
"id": "mp-568628",
"created_at": "2022-09-04T14:39:24.759399Z",
"structure_string": "Cs1 Hg5 Cl11\n1.0\n7.443356 6.247954 0.000000\n-7.443356 6.247954 0.000000\n0.000000 3.497729 5.995216\nCs Hg Cl\n1 5 11\ndirect\n0.000000 0.000000 0.000000 Cs\n0.015937 0.349725 0.317855 Hg\n0.500000 0.500000 0.000000 Hg\n0.984063 0.650275 0.682145 Hg\n0.650275 0.984063 0.682145 Hg\n0.349725 0.015937 0.317855 Hg\n0.831869 0.581364 0.058132 Cl\n0.139864 0.700615 0.313244 Cl\n0.700615 0.139864 0.313244 Cl\n0.000000 0.000000 0.500000 Cl\n0.860136 0.299385 0.686756 Cl\n0.581364 0.831869 0.058132 Cl\n0.646567 0.646567 0.621237 Cl\n0.353433 0.353433 0.378763 Cl\n0.418636 0.168131 0.941868 Cl\n0.299385 0.860136 0.686756 Cl\n0.168131 0.418636 0.941868 Cl\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"Cl"
],
"chemical_system": "Cl-Cs-Hg",
"density": 4.543768619269071,
"density_atomic": 0.03048649357901338,
"volume": 557.6239837467778,
"volume_molar": 19.753471301617935,
"formula_full": "Cs1 Hg5 Cl11",
"formula_reduced": "CsHg5Cl11",
"formula_anonymous": "AB5C11",
"energy": -42.73825035,
"energy_per_atom": -2.514014726470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.98425035,
"band_gap": 2.7002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.691000Z",
"spacegroup": 12
},
{
"id": "mp-1209326",
"created_at": "2022-09-04T14:39:24.764814Z",
"structure_string": "Se8 O40\n1.0\n-9.487524 0.000000 0.000000\n0.000000 0.000000 -8.093617\n0.000000 -10.086171 0.000000\nSe O\n8 40\ndirect\n0.896647 0.964202 0.733450 Se\n0.103353 0.035798 0.266550 Se\n0.603353 0.464202 0.266550 Se\n0.103353 0.535798 0.233450 Se\n0.396647 0.535798 0.733450 Se\n0.896647 0.464202 0.766550 Se\n0.396647 0.035798 0.766550 Se\n0.603353 0.964202 0.233450 Se\n0.935009 0.645267 0.843664 O\n0.064991 0.354733 0.156336 O\n0.564991 0.145267 0.156336 O\n0.064991 0.854733 0.343664 O\n0.435009 0.854733 0.843664 O\n0.935009 0.145267 0.656336 O\n0.435009 0.354733 0.656336 O\n0.564991 0.645267 0.343664 O\n0.699371 0.698368 0.017341 O\n0.300629 0.301632 0.982659 O\n0.800629 0.198368 0.982659 O\n0.300629 0.801632 0.517341 O\n0.199371 0.801632 0.017341 O\n0.699371 0.198368 0.482659 O\n0.199371 0.301632 0.482659 O\n0.800629 0.698368 0.517341 O\n0.542727 0.655200 0.717279 O\n0.457273 0.344800 0.282721 O\n0.957273 0.155200 0.282721 O\n0.457273 0.844800 0.217279 O\n0.042727 0.844800 0.717279 O\n0.542727 0.155200 0.782721 O\n0.042727 0.344800 0.782721 O\n0.957273 0.655200 0.217279 O\n0.756588 0.882824 0.653824 O\n0.243412 0.117176 0.346176 O\n0.743412 0.382824 0.346176 O\n0.243412 0.617176 0.153824 O\n0.256588 0.617176 0.653824 O\n0.756588 0.382824 0.846176 O\n0.256588 0.117176 0.846176 O\n0.743412 0.882824 0.153824 O\n0.858879 0.989109 0.897447 O\n0.141121 0.010891 0.102553 O\n0.641121 0.489109 0.102553 O\n0.141121 0.510891 0.397447 O\n0.358879 0.510891 0.897447 O\n0.858879 0.489109 0.602553 O\n0.358879 0.010891 0.602553 O\n0.641121 0.989109 0.397447 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Se",
"O"
],
"chemical_system": "O-Se",
"density": 2.7264458627632475,
"density_atomic": 0.061975405043202834,
"volume": 774.500787312957,
"volume_molar": 9.716984916519687,
"formula_full": "Se8 O40",
"formula_reduced": "SeO5",
"formula_anonymous": "AB5",
"energy": -230.39994495,
"energy_per_atom": -4.7999988531249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.91994495,
"band_gap": 0.3418000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.992000Z",
"spacegroup": 61
},
{
"id": "mp-699552",
"created_at": "2022-09-04T14:39:24.768009Z",
"structure_string": "K8 Mo8 Cl32 O8\n1.0\n9.299945 0.000000 0.000000\n0.000000 6.882295 0.000000\n0.000000 1.375843 23.861010\nK Mo Cl O\n8 8 32 8\ndirect\n0.484892 0.246893 0.236791 K\n0.984892 0.753107 0.263209 K\n0.282937 0.190766 0.465915 K\n0.015108 0.246893 0.736791 K\n0.782937 0.809234 0.034085 K\n0.717063 0.809234 0.534085 K\n0.515108 0.753107 0.763209 K\n0.217063 0.190766 0.965915 K\n0.981814 0.724553 0.864064 Mo\n0.387399 0.774291 0.121295 Mo\n0.887399 0.225709 0.378705 Mo\n0.481814 0.275447 0.635936 Mo\n0.018186 0.275447 0.135936 Mo\n0.112601 0.774291 0.621295 Mo\n0.612601 0.225709 0.878705 Mo\n0.518186 0.724553 0.364064 Mo\n0.570137 0.238314 0.976488 Cl\n0.355709 0.873328 0.597405 Cl\n0.801860 0.349198 0.289345 Cl\n0.589398 0.560242 0.134150 Cl\n0.429863 0.761686 0.023512 Cl\n0.910602 0.560242 0.634150 Cl\n0.929423 0.270444 0.041992 Cl\n0.301860 0.650802 0.210655 Cl\n0.358452 0.155752 0.718403 Cl\n0.570577 0.270444 0.541992 Cl\n0.855709 0.126672 0.902595 Cl\n0.144291 0.873328 0.097405 Cl\n0.644291 0.126672 0.402595 Cl\n0.698140 0.349198 0.789345 Cl\n0.929863 0.238314 0.476488 Cl\n0.410602 0.439758 0.865850 Cl\n0.246565 0.367405 0.094618 Cl\n0.169502 0.952881 0.840541 Cl\n0.746565 0.632595 0.405382 Cl\n0.253435 0.367405 0.594618 Cl\n0.669502 0.047119 0.659459 Cl\n0.198140 0.650802 0.710655 Cl\n0.089398 0.439758 0.365850 Cl\n0.641548 0.844248 0.281597 Cl\n0.070577 0.729556 0.958008 Cl\n0.141548 0.155752 0.218403 Cl\n0.330498 0.952881 0.340541 Cl\n0.830498 0.047119 0.159459 Cl\n0.753435 0.632595 0.905382 Cl\n0.858452 0.844248 0.781597 Cl\n0.429423 0.729556 0.458008 Cl\n0.070137 0.761686 0.523512 Cl\n0.953569 0.491226 0.156767 O\n0.540027 0.009468 0.862810 O\n0.959973 0.009468 0.362810 O\n0.546431 0.491226 0.656767 O\n0.040027 0.990532 0.637190 O\n0.459973 0.990532 0.137190 O\n0.453569 0.508774 0.343233 O\n0.046431 0.508774 0.843233 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-K-Mo-O",
"density": 2.5473075389411326,
"density_atomic": 0.036667857930773914,
"volume": 1527.2231092888949,
"volume_molar": 16.42348667154034,
"formula_full": "K8 Mo8 Cl32 O8",
"formula_reduced": "KMoCl4O",
"formula_anonymous": "ABCD4",
"energy": -290.03283644,
"energy_per_atom": -5.179157793571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.27283644,
"band_gap": 2.8031,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0042791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.744000Z",
"spacegroup": 14
},
{
"id": "mp-18649",
"created_at": "2022-09-04T14:39:24.769532Z",
"structure_string": "Mn6 Ge6 Rh6\n1.0\n-3.308535 3.567576 5.667421\n3.308535 -3.567576 5.667421\n3.308535 3.567576 -5.667421\nMn Ge Rh\n6 6 6\ndirect\n0.942785 0.989209 0.546424 Mn\n0.057215 0.603638 0.046424 Mn\n0.532806 0.559214 0.526407 Mn\n0.467194 0.993601 0.026407 Mn\n0.741472 0.397500 0.156029 Mn\n0.258528 0.414557 0.656029 Mn\n0.722363 0.973345 0.750982 Ge\n0.840280 0.329484 0.503882 Ge\n0.159720 0.663602 0.489204 Ge\n0.277637 0.028619 0.250982 Ge\n0.325602 0.329484 0.989204 Ge\n0.674398 0.663602 0.003882 Ge\n0.000000 0.739780 0.739780 Rh\n0.500000 0.739780 0.239780 Rh\n0.337448 0.000327 0.595513 Rh\n0.095185 0.258065 0.095513 Rh\n0.904815 0.000327 0.162879 Rh\n0.662552 0.258065 0.662879 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Ge",
"Rh"
],
"chemical_system": "Ge-Mn-Rh",
"density": 8.58194722713651,
"density_atomic": 0.0672694801894441,
"volume": 267.58048299627785,
"volume_molar": 8.952262962402065,
"formula_full": "Mn6 Ge6 Rh6",
"formula_reduced": "MnGeRh",
"formula_anonymous": "ABC",
"energy": -133.56342999,
"energy_per_atom": -7.4201905550000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.56342999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.1026677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.679000Z",
"spacegroup": 46
},
{
"id": "mp-758619",
"created_at": "2022-09-04T14:39:24.770951Z",
"structure_string": "K8 P8 H8 O24 F8\n1.0\n14.266862 0.000000 0.000000\n0.000000 7.416713 0.000000\n0.000000 0.039525 7.762072\nK P H O F\n8 8 8 24 8\ndirect\n0.174381 0.122942 0.073629 K\n0.641972 0.196193 0.407309 K\n0.402070 0.194608 0.719129 K\n0.906459 0.491422 0.810090 K\n0.406459 0.508578 0.189910 K\n0.902070 0.805392 0.280871 K\n0.141972 0.803807 0.592691 K\n0.674381 0.877058 0.926371 K\n0.416198 0.054208 0.216692 P\n0.159654 0.301977 0.596725 P\n0.896062 0.297046 0.286785 P\n0.644263 0.352962 0.879647 P\n0.144263 0.647038 0.120353 P\n0.396062 0.702954 0.713215 P\n0.659654 0.698023 0.403275 P\n0.916198 0.945792 0.783308 P\n0.850964 0.128494 0.589791 H\n0.756584 0.312235 0.077627 H\n0.997760 0.423930 0.483116 H\n0.220150 0.456991 0.376480 H\n0.720150 0.543009 0.623520 H\n0.497760 0.576070 0.516884 H\n0.256584 0.687765 0.922373 H\n0.350964 0.871506 0.410209 H\n0.851288 0.108631 0.720494 O\n0.371666 0.148702 0.065986 O\n0.453213 0.164431 0.363801 O\n0.839645 0.163507 0.391743 O\n0.202468 0.199665 0.742981 O\n0.602271 0.217232 0.760758 O\n0.691576 0.258254 0.040660 O\n0.848271 0.380814 0.132459 O\n0.069385 0.406702 0.621735 O\n0.236517 0.420293 0.502785 O\n0.943798 0.449691 0.394921 O\n0.206024 0.497137 0.191239 O\n0.706024 0.502863 0.808761 O\n0.443798 0.550309 0.605079 O\n0.736517 0.579707 0.497215 O\n0.569385 0.593298 0.378265 O\n0.348271 0.619186 0.867541 O\n0.191576 0.741746 0.959340 O\n0.102271 0.782768 0.239242 O\n0.702468 0.800335 0.257019 O\n0.339645 0.836493 0.608257 O\n0.953213 0.835569 0.636199 O\n0.871666 0.851298 0.934014 O\n0.351288 0.891369 0.279506 O\n0.004831 0.055815 0.859603 F\n0.134717 0.154265 0.449098 F\n0.983746 0.185755 0.212325 F\n0.558003 0.456789 0.970414 F\n0.058003 0.543211 0.029586 F\n0.483746 0.814245 0.787675 F\n0.634717 0.845735 0.550902 F\n0.504831 0.944185 0.140397 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-O-P",
"density": 2.2332718112309116,
"density_atomic": 0.06818210826821725,
"volume": 821.329838902974,
"volume_molar": 8.832435536181846,
"formula_full": "K8 P8 H8 O24 F8",
"formula_reduced": "KPHO3F",
"formula_anonymous": "ABCDE3",
"energy": -352.95739284,
"energy_per_atom": -6.3028105864285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.77339284,
"band_gap": 5.1767,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.990000Z",
"spacegroup": 4
},
{
"id": "mp-30050",
"created_at": "2022-09-04T14:39:24.772841Z",
"structure_string": "Ba2 Ge4 Ru4\n1.0\n0.000000 5.327135 6.417849\n3.235520 0.000000 6.417849\n3.235520 5.327135 0.000000\nBa Ge Ru\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.176842 0.823158 0.176842 Ge\n0.823158 0.176842 0.823158 Ge\n0.073158 0.426842 0.073158 Ge\n0.426842 0.073158 0.426842 Ge\n0.877047 0.877047 0.122953 Ru\n0.122953 0.122953 0.877047 Ru\n0.127047 0.127047 0.372953 Ru\n0.372953 0.372953 0.127047 Ru\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Ru"
],
"chemical_system": "Ba-Ge-Ru",
"density": 7.276741398849663,
"density_atomic": 0.0452004457924812,
"volume": 221.236756068973,
"volume_molar": 13.323188863331398,
"formula_full": "Ba2 Ge4 Ru4",
"formula_reduced": "Ba(GeRu)2",
"formula_anonymous": "AB2C2",
"energy": -64.13201064,
"energy_per_atom": -6.413201064000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.13201064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003981,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.441000Z",
"spacegroup": 70
},
{
"id": "mp-1977436",
"created_at": "2022-09-04T14:39:23.591487Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n4.292147 4.943016 -1.464345\n-5.490317 5.286047 1.449148\n-0.010097 -0.013758 8.705237\nLi Mn Co O\n14 8 2 24\ndirect\n0.251102 0.252216 0.833692 Li\n0.748525 0.748660 0.829856 Li\n0.372711 0.886561 0.911741 Li\n0.870081 0.379943 0.908689 Li\n0.625147 0.116434 0.748998 Li\n0.131458 0.616064 0.753745 Li\n0.629505 0.132052 0.078850 Li\n0.116325 0.624265 0.075296 Li\n0.370748 0.868580 0.589121 Li\n0.868226 0.369245 0.591525 Li\n0.631823 0.131687 0.422666 Li\n0.131482 0.621103 0.422177 Li\n0.372493 0.873233 0.250727 Li\n0.869830 0.375880 0.249161 Li\n0.504503 0.501438 0.998328 Mn\n0.996502 0.001299 0.996068 Mn\n0.000288 0.998597 0.668581 Mn\n0.499979 0.498966 0.666975 Mn\n0.751466 0.750648 0.160489 Mn\n0.249558 0.251813 0.162852 Mn\n0.250129 0.250435 0.505138 Mn\n0.750688 0.747874 0.504120 Mn\n0.501949 0.498664 0.334974 Co\n0.998335 0.002752 0.334594 Co\n0.561013 0.336585 0.873209 O\n0.061699 0.835365 0.871489 O\n0.442641 0.665028 0.795831 O\n0.937415 0.164156 0.796973 O\n0.280725 0.065064 0.046098 O\n0.792371 0.570129 0.046124 O\n0.713942 0.931330 0.621638 O\n0.213174 0.435073 0.624245 O\n0.286544 0.066356 0.697290 O\n0.788950 0.561280 0.697743 O\n0.709764 0.931854 0.970205 O\n0.218222 0.443173 0.972030 O\n0.563225 0.319801 0.554423 O\n0.062131 0.830078 0.547725 O\n0.468536 0.689828 0.118217 O\n0.935697 0.170243 0.118006 O\n0.285668 0.068702 0.368487 O\n0.808029 0.586240 0.366718 O\n0.708238 0.924648 0.291788 O\n0.195125 0.417051 0.296279 O\n0.565605 0.325181 0.195213 O\n0.039181 0.817180 0.193318 O\n0.435697 0.676152 0.469927 O\n0.933555 0.171097 0.468663 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9773777949356606,
"density_atomic": 0.1107056514394367,
"volume": 433.5822008712823,
"volume_molar": 5.439777176411368,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.03325629,
"energy_per_atom": -6.917359506041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.92525629,
"band_gap": 0.314,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7533703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.507000Z",
"spacegroup": 1
}
]
}