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=12171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12169",
"results": [
{
"id": "mp-1198386",
"created_at": "2022-09-04T14:44:17.486038Z",
"structure_string": "Al16 Mo24\n1.0\n8.998011 0.000000 0.000000\n0.000000 7.628175 0.000000\n0.000000 3.019697 9.327463\nAl Mo\n16 24\ndirect\n0.464010 0.581560 0.323449 Al\n0.964010 0.918440 0.676551 Al\n0.535990 0.418440 0.676551 Al\n0.035990 0.081560 0.323449 Al\n0.878820 0.968382 0.929225 Al\n0.378820 0.531618 0.070775 Al\n0.121180 0.031618 0.070775 Al\n0.621180 0.468382 0.929225 Al\n0.901599 0.434193 0.248653 Al\n0.401599 0.065807 0.751347 Al\n0.098401 0.565807 0.751347 Al\n0.598401 0.934193 0.248653 Al\n0.489953 0.201294 0.476339 Al\n0.989953 0.298706 0.523661 Al\n0.510047 0.798706 0.523661 Al\n0.010047 0.701294 0.476339 Al\n0.764535 0.017986 0.447926 Mo\n0.264535 0.482014 0.552074 Mo\n0.235465 0.982014 0.552074 Mo\n0.735465 0.517986 0.447926 Mo\n0.665477 0.687911 0.107225 Mo\n0.165477 0.812089 0.892775 Mo\n0.334523 0.312089 0.892775 Mo\n0.834523 0.187911 0.107225 Mo\n0.618522 0.314829 0.219826 Mo\n0.118522 0.185171 0.780174 Mo\n0.381478 0.685171 0.780174 Mo\n0.881478 0.814829 0.219826 Mo\n0.225071 0.345124 0.340898 Mo\n0.725071 0.154876 0.659102 Mo\n0.774929 0.654876 0.659102 Mo\n0.274929 0.845124 0.340898 Mo\n0.138139 0.662229 0.188954 Mo\n0.638139 0.837771 0.811046 Mo\n0.861861 0.337771 0.811046 Mo\n0.361861 0.162229 0.188954 Mo\n0.105501 0.385774 0.054161 Mo\n0.605501 0.114226 0.945839 Mo\n0.894499 0.614226 0.945839 Mo\n0.394499 0.885774 0.054161 Mo\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"Mo"
],
"chemical_system": "Al-Mo",
"density": 7.091840142062068,
"density_atomic": 0.06247831219081079,
"volume": 640.2221602568056,
"volume_molar": 9.638769916844403,
"formula_full": "Al16 Mo24",
"formula_reduced": "Al2Mo3",
"formula_anonymous": "A2B3",
"energy": -317.62690291,
"energy_per_atom": -7.9406725727500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.62690291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.569000Z",
"spacegroup": 14
},
{
"id": "mp-5979",
"created_at": "2022-09-04T14:44:12.754154Z",
"structure_string": "Mn3 P6 Pd20\n1.0\n0.000000 6.049717 6.049717\n6.049717 0.000000 6.049717\n6.049717 6.049717 0.000000\nMn P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.734372 0.734372 0.265628 P\n0.265628 0.265628 0.734372 P\n0.265628 0.734372 0.734372 P\n0.734372 0.265628 0.734372 P\n0.265628 0.734372 0.265628 P\n0.734372 0.265628 0.265628 P\n0.618551 0.618551 0.618551 Pd\n0.381449 0.855652 0.381449 Pd\n0.658051 0.341949 0.000000 Pd\n0.000000 0.341949 0.658051 Pd\n0.658051 0.000000 0.000000 Pd\n0.618551 0.618551 0.144348 Pd\n0.000000 0.000000 0.658051 Pd\n0.000000 0.341949 0.000000 Pd\n0.658051 0.000000 0.341949 Pd\n0.341949 0.000000 0.000000 Pd\n0.000000 0.658051 0.000000 Pd\n0.341949 0.000000 0.658051 Pd\n0.000000 0.658051 0.341949 Pd\n0.341949 0.658051 0.000000 Pd\n0.144348 0.618551 0.618551 Pd\n0.381449 0.381449 0.381449 Pd\n0.855652 0.381449 0.381449 Pd\n0.381449 0.381449 0.855652 Pd\n0.618551 0.144348 0.618551 Pd\n0.000000 0.000000 0.341949 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mn",
"P",
"Pd"
],
"chemical_system": "Mn-P-Pd",
"density": 9.29609140201176,
"density_atomic": 0.06548816544850901,
"volume": 442.8281018621854,
"volume_molar": 9.195769523785167,
"formula_full": "Mn3 P6 Pd20",
"formula_reduced": "Mn3(P3Pd10)2",
"formula_anonymous": "A3B6C20",
"energy": -176.20576417,
"energy_per_atom": -6.076060833448276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.20576417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3533193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.966000Z",
"spacegroup": 225
},
{
"id": "mp-29457",
"created_at": "2022-09-04T14:44:18.492126Z",
"structure_string": "Ba4 Cu10 F28\n1.0\n6.714297 0.000000 0.000000\n-3.357149 8.249567 -4.164169\n0.000000 0.051087 10.491893\nBa Cu F\n4 10 28\ndirect\n0.779908 0.325327 0.629938 Ba\n0.454582 0.674673 0.870062 Ba\n0.220092 0.674673 0.370062 Ba\n0.545418 0.325327 0.129938 Ba\n0.645738 0.000000 0.750000 Cu\n0.354262 0.000000 0.250000 Cu\n0.176586 0.069852 0.640258 Cu\n0.106734 0.930148 0.859742 Cu\n0.823414 0.930148 0.359742 Cu\n0.893266 0.069852 0.140258 Cu\n0.295049 0.350728 0.492542 Cu\n0.944321 0.649272 0.007458 Cu\n0.704951 0.649272 0.507458 Cu\n0.055679 0.350728 0.992542 Cu\n0.017122 0.721004 0.860932 F\n0.296118 0.278996 0.639068 F\n0.982878 0.278996 0.139068 F\n0.703882 0.721004 0.360932 F\n0.113722 0.929471 0.367134 F\n0.184250 0.070529 0.132866 F\n0.886278 0.070529 0.632866 F\n0.815750 0.929471 0.867134 F\n0.829387 0.500861 0.394784 F\n0.328526 0.499139 0.105216 F\n0.170613 0.499139 0.605216 F\n0.671474 0.500861 0.894784 F\n0.058964 0.846580 0.611063 F\n0.212383 0.153420 0.888937 F\n0.536947 0.932607 0.355506 F\n0.604340 0.067393 0.144494 F\n0.463053 0.067393 0.644494 F\n0.395660 0.932607 0.855506 F\n0.541272 0.780805 0.602860 F\n0.760468 0.219195 0.897140 F\n0.458728 0.219195 0.397140 F\n0.239532 0.780805 0.102860 F\n0.644074 0.555210 0.637238 F\n0.088863 0.444790 0.862762 F\n0.355926 0.444790 0.362762 F\n0.911137 0.555210 0.137238 F\n0.787617 0.846580 0.111063 F\n0.941037 0.153420 0.388937 F\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F",
"density": 4.8932536029845215,
"density_atomic": 0.07209375038659714,
"volume": 582.5747693077175,
"volume_molar": 8.3532077714181,
"formula_full": "Ba4 Cu10 F28",
"formula_reduced": "Ba2Cu5F14",
"formula_anonymous": "A2B5C14",
"energy": -207.11353065,
"energy_per_atom": -4.931274539285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.17753065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9994138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.564000Z",
"spacegroup": 15
},
{
"id": "mp-22138",
"created_at": "2022-09-04T14:44:17.493585Z",
"structure_string": "Gd2 Cd6\n1.0\n3.334396 -5.775344 0.000000\n3.334396 5.775344 0.000000\n0.000000 0.000000 5.006329\nGd Cd\n2 6\ndirect\n0.666667 0.333333 0.750000 Gd\n0.333333 0.666667 0.250000 Gd\n0.162363 0.324726 0.750000 Cd\n0.837637 0.162363 0.250000 Cd\n0.837637 0.675274 0.250000 Cd\n0.162363 0.837637 0.750000 Cd\n0.675274 0.837637 0.750000 Cd\n0.324726 0.162363 0.250000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Gd",
"Cd"
],
"chemical_system": "Cd-Gd",
"density": 8.516988139940098,
"density_atomic": 0.04149020406986267,
"volume": 192.81659802225408,
"volume_molar": 14.514608676929399,
"formula_full": "Gd2 Cd6",
"formula_reduced": "GdCd3",
"formula_anonymous": "AB3",
"energy": -35.93394803,
"energy_per_atom": -4.49174350375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.93394803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.7487774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.747000Z",
"spacegroup": 194
},
{
"id": "mp-559287",
"created_at": "2022-09-04T14:44:20.045395Z",
"structure_string": "Ho4 Sn6 Pb6 S24\n1.0\n3.939686 0.000000 0.000000\n0.000000 11.652393 0.000000\n0.000000 0.000000 20.424752\nHo Sn Pb S\n4 6 6 24\ndirect\n0.000000 0.869478 0.893449 Ho\n0.000000 0.369478 0.106551 Ho\n0.000000 0.548389 0.587890 Ho\n0.000000 0.048389 0.412110 Ho\n0.500000 0.676805 0.088681 Sn\n0.500000 0.692718 0.750148 Sn\n0.500000 0.200191 0.571657 Sn\n0.500000 0.192718 0.249852 Sn\n0.500000 0.700191 0.428343 Sn\n0.500000 0.176805 0.911319 Sn\n0.000000 0.290136 0.739685 Pb\n0.000000 0.992026 0.084418 Pb\n0.000000 0.492026 0.915582 Pb\n0.000000 0.790136 0.260315 Pb\n0.000000 0.921944 0.621235 Pb\n0.000000 0.421944 0.378765 Pb\n0.500000 0.889429 0.362745 S\n0.500000 0.094490 0.675411 S\n0.500000 0.389429 0.637255 S\n0.500000 0.210538 0.373683 S\n0.000000 0.593449 0.158609 S\n0.500000 0.704829 0.875390 S\n0.000000 0.260712 0.982340 S\n0.500000 0.857677 0.158318 S\n0.000000 0.760712 0.017660 S\n0.000000 0.752798 0.496130 S\n0.500000 0.204829 0.124610 S\n0.500000 0.710538 0.626317 S\n0.500000 0.981395 0.967909 S\n0.500000 0.009845 0.508568 S\n0.000000 0.844414 0.756783 S\n0.500000 0.509845 0.491432 S\n0.500000 0.594490 0.324589 S\n0.000000 0.093449 0.841391 S\n0.000000 0.547937 0.738696 S\n0.500000 0.357677 0.841682 S\n0.000000 0.344414 0.243217 S\n0.000000 0.252798 0.503870 S\n0.500000 0.481395 0.032091 S\n0.000000 0.047937 0.261304 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ho",
"Sn",
"Pb",
"S"
],
"chemical_system": "Ho-Pb-S-Sn",
"density": 5.994335557997869,
"density_atomic": 0.04266055159809586,
"volume": 937.6343835597612,
"volume_molar": 14.116415598031779,
"formula_full": "Ho4 Sn6 Pb6 S24",
"formula_reduced": "Ho2Sn3(PbS4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -209.34970009,
"energy_per_atom": -5.23374250225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.27770009,
"band_gap": 0.6229000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0191804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.710000Z",
"spacegroup": 26
},
{
"id": "mp-558309",
"created_at": "2022-09-04T14:44:13.186897Z",
"structure_string": "K4 Sn1 Sb2 F14\n1.0\n6.836559 0.000000 0.000000\n-3.256399 6.878365 0.000000\n-0.192622 -0.446889 7.776464\nK Sn Sb F\n4 1 2 14\ndirect\n0.285953 0.553103 0.142944 K\n0.851116 0.735684 0.413816 K\n0.714047 0.446897 0.857056 K\n0.148884 0.264316 0.586184 K\n0.000000 0.000000 0.000000 Sn\n0.390064 0.808618 0.684982 Sb\n0.609936 0.191382 0.315018 Sb\n0.922404 0.379444 0.329200 F\n0.281423 0.126162 0.882178 F\n0.429933 0.661582 0.483151 F\n0.718577 0.873838 0.117822 F\n0.937648 0.229084 0.948592 F\n0.274244 0.935071 0.495822 F\n0.062352 0.770916 0.051408 F\n0.855785 0.868122 0.772652 F\n0.077596 0.620556 0.670800 F\n0.144215 0.131878 0.227348 F\n0.401672 0.574404 0.812844 F\n0.598328 0.425596 0.187156 F\n0.725756 0.064929 0.504178 F\n0.570067 0.338418 0.516849 F\n",
"nsites": 21,
"nelements": 4,
"elements": [
"K",
"Sn",
"Sb",
"F"
],
"chemical_system": "F-K-Sb-Sn",
"density": 3.5628121032201405,
"density_atomic": 0.057426764050713106,
"volume": 365.68315048110793,
"volume_molar": 10.486644789321398,
"formula_full": "K4 Sn1 Sb2 F14",
"formula_reduced": "K4SnSb2F14",
"formula_anonymous": "AB2C4D14",
"energy": -105.27314247,
"energy_per_atom": -5.0130067842857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.80514247,
"band_gap": 4.0907,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.871000Z",
"spacegroup": 2
},
{
"id": "mp-1749",
"created_at": "2022-09-04T14:44:20.639007Z",
"structure_string": "Ca1 Al4\n1.0\n-2.175628 2.175628 5.615165\n2.175628 -2.175628 5.615165\n2.175628 2.175628 -5.615165\nCa Al\n1 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Al\n0.386471 0.386471 0.000000 Al\n0.613529 0.613529 0.000000 Al\n0.250000 0.750000 0.500000 Al\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ca",
"Al"
],
"chemical_system": "Al-Ca",
"density": 2.3116986040954672,
"density_atomic": 0.047030350093231386,
"volume": 106.31432660161296,
"volume_molar": 12.804796791990515,
"formula_full": "Ca1 Al4",
"formula_reduced": "CaAl4",
"formula_anonymous": "AB4",
"energy": -17.96185522,
"energy_per_atom": -3.592371044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.96185522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.390000Z",
"spacegroup": 139
},
{
"id": "mp-1189227",
"created_at": "2022-09-04T14:44:16.528871Z",
"structure_string": "Na2 Al2 P4 S12\n1.0\n0.000000 5.591220 10.487172\n4.132463 0.000000 10.487172\n4.132463 5.591220 0.000000\nNa Al P S\n2 2 4 12\ndirect\n0.843066 0.843066 0.656934 Na\n0.593066 0.593066 0.406934 Na\n0.177484 0.177484 0.322516 Al\n0.927484 0.927484 0.072516 Al\n0.966915 0.067677 0.652321 P\n0.067677 0.966915 0.313088 P\n0.936912 0.597679 0.182323 P\n0.597679 0.936912 0.283085 P\n0.082440 0.621098 0.941440 S\n0.621098 0.082440 0.355021 S\n0.894979 0.308560 0.628902 S\n0.308560 0.894979 0.167560 S\n0.206780 0.810708 0.756505 S\n0.810708 0.206780 0.226008 S\n0.023992 0.493495 0.439292 S\n0.493495 0.023992 0.043220 S\n0.165784 0.716010 0.273100 S\n0.716010 0.165784 0.845106 S\n0.404894 0.976900 0.533990 S\n0.976900 0.404894 0.084216 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Al",
"P",
"S"
],
"chemical_system": "Al-Na-P-S",
"density": 2.085401630399595,
"density_atomic": 0.04126920039143701,
"volume": 484.6229103132762,
"volume_molar": 14.592336907137025,
"formula_full": "Na2 Al2 P4 S12",
"formula_reduced": "NaAl(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -100.42779471,
"energy_per_atom": -5.0213897355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.39179471,
"band_gap": 2.6538,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.041000Z",
"spacegroup": 43
},
{
"id": "mp-569111",
"created_at": "2022-09-04T14:44:16.529536Z",
"structure_string": "Sr56 Mn4 Bi44\n1.0\n-9.033128 9.033128 11.843527\n9.033128 -9.033128 11.843527\n9.033128 9.033128 -11.843527\nSr Mn Bi\n56 4 44\ndirect\n0.500261 0.603948 0.851913 Sr\n0.625000 0.229718 0.104718 Sr\n0.160501 0.026116 0.781493 Sr\n0.897217 0.375846 0.837415 Sr\n0.125000 0.020282 0.395282 Sr\n0.770282 0.875000 0.395282 Sr\n0.129008 0.410501 0.634386 Sr\n0.752035 0.648348 0.148087 Sr\n0.711569 0.374154 0.021371 Sr\n0.440198 0.961569 0.837415 Sr\n0.309802 0.288431 0.662585 Sr\n0.038431 0.875846 0.478629 Sr\n0.497965 0.146052 0.396313 Sr\n0.353948 0.002035 0.603687 Sr\n0.125000 0.520282 0.895282 Sr\n0.997965 0.601652 0.351913 Sr\n0.940198 0.102783 0.478629 Sr\n0.625846 0.647217 0.337415 Sr\n0.896052 0.999739 0.148087 Sr\n0.352783 0.690198 0.978629 Sr\n0.124154 0.602783 0.162585 Sr\n0.000261 0.148348 0.896313 Sr\n0.660501 0.879008 0.134386 Sr\n0.505378 0.870992 0.281493 Sr\n0.852783 0.874154 0.662585 Sr\n0.211569 0.190198 0.337415 Sr\n0.005378 0.723884 0.634386 Sr\n0.744622 0.526116 0.865614 Sr\n0.252035 0.103948 0.103687 Sr\n0.244622 0.379008 0.218507 Sr\n0.351652 0.499739 0.103687 Sr\n0.249739 0.646052 0.648087 Sr\n0.749739 0.101652 0.603687 Sr\n0.625000 0.729718 0.604718 Sr\n0.898348 0.502035 0.648087 Sr\n0.851652 0.747965 0.851913 Sr\n0.620992 0.839499 0.865614 Sr\n0.276116 0.910501 0.281493 Sr\n0.853948 0.250261 0.351913 Sr\n0.125846 0.788431 0.978629 Sr\n0.776116 0.494622 0.365614 Sr\n0.973884 0.755378 0.134386 Sr\n0.120992 0.255378 0.781493 Sr\n0.589499 0.223884 0.718507 Sr\n0.624154 0.461569 0.521371 Sr\n0.979718 0.375000 0.104718 Sr\n0.538431 0.059802 0.162585 Sr\n0.396052 0.247965 0.896313 Sr\n0.398348 0.750261 0.396313 Sr\n0.479718 0.375000 0.604718 Sr\n0.089499 0.370992 0.365614 Sr\n0.809802 0.147217 0.021371 Sr\n0.270282 0.875000 0.895282 Sr\n0.473884 0.339499 0.218507 Sr\n0.397217 0.559802 0.521371 Sr\n0.629008 0.994622 0.718507 Sr\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.865309 0.365309 0.230618 Bi\n0.291116 0.698889 0.145434 Bi\n0.884691 0.884691 0.269382 Bi\n0.553455 0.145682 0.854566 Bi\n0.948889 0.041116 0.645434 Bi\n0.365309 0.134691 0.500000 Bi\n0.458884 0.551111 0.354566 Bi\n0.354318 0.946545 0.145434 Bi\n0.056686 0.198055 0.132489 Bi\n0.053455 0.198889 0.407773 Bi\n0.500000 0.000000 0.500000 Bi\n0.196545 0.104318 0.645434 Bi\n0.801945 0.934434 0.858631 Bi\n0.684434 0.325804 0.632489 Bi\n0.448055 0.806686 0.632489 Bi\n0.174196 0.815566 0.367511 Bi\n0.565566 0.698055 0.141369 Bi\n0.674196 0.306686 0.358631 Bi\n0.075804 0.943314 0.141369 Bi\n0.750000 0.750000 0.000000 Bi\n0.556686 0.424196 0.858631 Bi\n0.384691 0.115309 0.000000 Bi\n0.065566 0.924196 0.867511 Bi\n0.000000 0.500000 0.500000 Bi\n0.301945 0.443314 0.867511 Bi\n0.801111 0.208884 0.854566 Bi\n0.250000 0.250000 0.000000 Bi\n0.395682 0.303455 0.354566 Bi\n0.301111 0.446545 0.592227 Bi\n0.696545 0.051111 0.092227 Bi\n0.791116 0.645682 0.592227 Bi\n0.193314 0.825804 0.641369 Bi\n0.958884 0.604318 0.907773 Bi\n0.115309 0.384691 0.000000 Bi\n0.948055 0.315566 0.641369 Bi\n0.634691 0.865309 0.500000 Bi\n0.693314 0.051945 0.367511 Bi\n0.575804 0.434434 0.132489 Bi\n0.854318 0.708884 0.407773 Bi\n0.895682 0.541116 0.092227 Bi\n0.448889 0.803455 0.907773 Bi\n0.134691 0.634691 0.769382 Bi\n0.615309 0.615309 0.730618 Bi\n0.184434 0.551945 0.358631 Bi\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"Bi"
],
"chemical_system": "Bi-Mn-Sr",
"density": 6.152102456091713,
"density_atomic": 0.02690394490853281,
"volume": 3865.604109493085,
"volume_molar": 22.38385775942482,
"formula_full": "Sr56 Mn4 Bi44",
"formula_reduced": "Sr14MnBi11",
"formula_anonymous": "AB11C14",
"energy": -390.61907855,
"energy_per_atom": -3.7559526783653845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.61907855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.6963959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.912000Z",
"spacegroup": 142
},
{
"id": "mp-1196753",
"created_at": "2022-09-04T14:44:16.531174Z",
"structure_string": "Na16 Mg16 P48 O144\n1.0\n14.432070 0.000000 0.000000\n0.000000 14.432070 -0.000000\n0.000000 0.000000 14.432070\nNa Mg P O\n16 16 48 144\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 -0.000000 Na\n0.250280 0.749720 0.249720 Na\n0.749720 0.249720 0.250280 Na\n0.249720 0.250280 0.749720 Na\n0.750280 0.750280 0.750280 Na\n0.749720 0.250280 0.750280 Na\n0.250280 0.750280 0.749720 Na\n0.750280 0.749720 0.250280 Na\n0.249720 0.249720 0.249720 Na\n0.370256 0.629744 0.129744 Mg\n0.629744 0.129744 0.370256 Mg\n0.129744 0.370256 0.629744 Mg\n0.870256 0.870256 0.870256 Mg\n0.629744 0.370256 0.870256 Mg\n0.370256 0.870256 0.629744 Mg\n0.870256 0.629744 0.370256 Mg\n0.129744 0.129744 0.129744 Mg\n0.125092 0.874908 0.374908 Mg\n0.874908 0.374908 0.125092 Mg\n0.374908 0.125092 0.874908 Mg\n0.625092 0.625092 0.625092 Mg\n0.874908 0.125092 0.625092 Mg\n0.125092 0.625092 0.874908 Mg\n0.625092 0.874908 0.125092 Mg\n0.374908 0.374908 0.374908 Mg\n0.021671 0.524237 0.242703 P\n0.978329 0.024237 0.257297 P\n0.478329 0.475763 0.742703 P\n0.521671 0.975763 0.757297 P\n0.242703 0.021671 0.524237 P\n0.257297 0.978329 0.024237 P\n0.742703 0.478329 0.475763 P\n0.757297 0.521671 0.975763 P\n0.524237 0.242703 0.021671 P\n0.024237 0.257297 0.978329 P\n0.475763 0.742703 0.478329 P\n0.975763 0.757297 0.521671 P\n0.978329 0.475763 0.757297 P\n0.021671 0.975763 0.742703 P\n0.521671 0.524237 0.257297 P\n0.478329 0.024237 0.242703 P\n0.757297 0.978329 0.475763 P\n0.742703 0.021671 0.975763 P\n0.257297 0.521671 0.524237 P\n0.242703 0.478329 0.024237 P\n0.475763 0.757297 0.978329 P\n0.975763 0.742703 0.021671 P\n0.524237 0.257297 0.521671 P\n0.024237 0.242703 0.478329 P\n0.011569 0.727759 0.224960 P\n0.988431 0.227759 0.275040 P\n0.488431 0.272241 0.724960 P\n0.511569 0.772241 0.775040 P\n0.224960 0.011569 0.727759 P\n0.275040 0.988431 0.227759 P\n0.724960 0.488431 0.272241 P\n0.775040 0.511569 0.772241 P\n0.727759 0.224960 0.011569 P\n0.227759 0.275040 0.988431 P\n0.272241 0.724960 0.488431 P\n0.772241 0.775040 0.511569 P\n0.988431 0.272241 0.775040 P\n0.011569 0.772241 0.724960 P\n0.511569 0.727759 0.275040 P\n0.488431 0.227759 0.224960 P\n0.775040 0.988431 0.272241 P\n0.724960 0.011569 0.772241 P\n0.275040 0.511569 0.727759 P\n0.224960 0.488431 0.227759 P\n0.272241 0.775040 0.988431 P\n0.772241 0.724960 0.011569 P\n0.727759 0.275040 0.511569 P\n0.227759 0.224960 0.488431 P\n0.376426 0.990497 0.274360 O\n0.623574 0.490497 0.225640 O\n0.123574 0.009503 0.774360 O\n0.876426 0.509503 0.725640 O\n0.274360 0.376426 0.990497 O\n0.225640 0.623574 0.490497 O\n0.774360 0.123574 0.009503 O\n0.725640 0.876426 0.509503 O\n0.990497 0.274360 0.376426 O\n0.490497 0.225640 0.623574 O\n0.009503 0.774360 0.123574 O\n0.509503 0.725640 0.876426 O\n0.623574 0.009503 0.725640 O\n0.376426 0.509503 0.774360 O\n0.876426 0.990497 0.225640 O\n0.123574 0.490497 0.274360 O\n0.725640 0.623574 0.009503 O\n0.774360 0.376426 0.509503 O\n0.225640 0.876426 0.990497 O\n0.274360 0.123574 0.490497 O\n0.009503 0.725640 0.623574 O\n0.509503 0.774360 0.376426 O\n0.990497 0.225640 0.876426 O\n0.490497 0.274360 0.123574 O\n0.468767 0.534427 0.168697 O\n0.531233 0.034427 0.331303 O\n0.031233 0.465573 0.668697 O\n0.968767 0.965573 0.831303 O\n0.168697 0.468767 0.534427 O\n0.331303 0.531233 0.034427 O\n0.668697 0.031233 0.465573 O\n0.831303 0.968767 0.965573 O\n0.534427 0.168697 0.468767 O\n0.034427 0.331303 0.531233 O\n0.465573 0.668697 0.031233 O\n0.965573 0.831303 0.968767 O\n0.531233 0.465573 0.831303 O\n0.468767 0.965573 0.668697 O\n0.968767 0.534427 0.331303 O\n0.031233 0.034427 0.168697 O\n0.831303 0.531233 0.465573 O\n0.668697 0.468767 0.965573 O\n0.331303 0.968767 0.534427 O\n0.168697 0.031233 0.034427 O\n0.465573 0.831303 0.531233 O\n0.965573 0.668697 0.468767 O\n0.534427 0.331303 0.968767 O\n0.034427 0.168697 0.031233 O\n0.016398 0.965107 0.333774 O\n0.983602 0.465107 0.166226 O\n0.483602 0.034893 0.833774 O\n0.516398 0.534893 0.666226 O\n0.333774 0.016398 0.965107 O\n0.166226 0.983602 0.465107 O\n0.833774 0.483602 0.034893 O\n0.666226 0.516398 0.534893 O\n0.965107 0.333774 0.016398 O\n0.465107 0.166226 0.983602 O\n0.034893 0.833774 0.483602 O\n0.534893 0.666226 0.516398 O\n0.983602 0.034893 0.666226 O\n0.016398 0.534893 0.833774 O\n0.516398 0.965107 0.166226 O\n0.483602 0.465107 0.333774 O\n0.666226 0.983602 0.034893 O\n0.833774 0.016398 0.534893 O\n0.166226 0.516398 0.965107 O\n0.333774 0.483602 0.465107 O\n0.034893 0.666226 0.983602 O\n0.534893 0.833774 0.016398 O\n0.965107 0.166226 0.516398 O\n0.465107 0.333774 0.483602 O\n0.416068 0.723110 0.233333 O\n0.583932 0.223110 0.266667 O\n0.083932 0.276890 0.733333 O\n0.916068 0.776890 0.766667 O\n0.233333 0.416068 0.723110 O\n0.266667 0.583932 0.223110 O\n0.733333 0.083932 0.276890 O\n0.766667 0.916068 0.776890 O\n0.723110 0.233333 0.416068 O\n0.223110 0.266667 0.583932 O\n0.276890 0.733333 0.083932 O\n0.776890 0.766667 0.916068 O\n0.583932 0.276890 0.766667 O\n0.416068 0.776890 0.733333 O\n0.916068 0.723110 0.266667 O\n0.083932 0.223110 0.233333 O\n0.766667 0.583932 0.276890 O\n0.733333 0.416068 0.776890 O\n0.266667 0.916068 0.723110 O\n0.233333 0.083932 0.223110 O\n0.276890 0.766667 0.583932 O\n0.776890 0.733333 0.416068 O\n0.723110 0.266667 0.916068 O\n0.223110 0.233333 0.083932 O\n0.087412 0.775622 0.276667 O\n0.912588 0.275622 0.223333 O\n0.412588 0.224378 0.776667 O\n0.587412 0.724378 0.723333 O\n0.276667 0.087412 0.775622 O\n0.223333 0.912588 0.275622 O\n0.776667 0.412588 0.224378 O\n0.723333 0.587412 0.724378 O\n0.775622 0.276667 0.087412 O\n0.275622 0.223333 0.912588 O\n0.224378 0.776667 0.412588 O\n0.724378 0.723333 0.587412 O\n0.912588 0.224378 0.723333 O\n0.087412 0.724378 0.776667 O\n0.587412 0.775622 0.223333 O\n0.412588 0.275622 0.276667 O\n0.723333 0.912588 0.224378 O\n0.776667 0.087412 0.724378 O\n0.223333 0.587412 0.775622 O\n0.276667 0.412588 0.275622 O\n0.224378 0.723333 0.912588 O\n0.724378 0.776667 0.087412 O\n0.775622 0.223333 0.587412 O\n0.275622 0.276667 0.412588 O\n0.044957 0.624204 0.197283 O\n0.955043 0.124204 0.302717 O\n0.455043 0.375796 0.697283 O\n0.544957 0.875796 0.802717 O\n0.197283 0.044957 0.624204 O\n0.302717 0.955043 0.124204 O\n0.697283 0.455043 0.375796 O\n0.802717 0.544957 0.875796 O\n0.624204 0.197283 0.044957 O\n0.124204 0.302717 0.955043 O\n0.375796 0.697283 0.455043 O\n0.875796 0.802717 0.544957 O\n0.955043 0.375796 0.802717 O\n0.044957 0.875796 0.697283 O\n0.544957 0.624204 0.302717 O\n0.455043 0.124204 0.197283 O\n0.802717 0.955043 0.375796 O\n0.697283 0.044957 0.875796 O\n0.302717 0.544957 0.624204 O\n0.197283 0.455043 0.124204 O\n0.375796 0.802717 0.955043 O\n0.875796 0.697283 0.044957 O\n0.624204 0.302717 0.544957 O\n0.124204 0.197283 0.455043 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.51202267951141,
"density_atomic": 0.07451816267098076,
"volume": 3005.9785691311904,
"volume_molar": 8.081440207522956,
"formula_full": "Na16 Mg16 P48 O144",
"formula_reduced": "NaMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1644.33901102,
"energy_per_atom": -7.340799156339286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1545.41101102,
"band_gap": 5.4755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.365000Z",
"spacegroup": 205
},
{
"id": "mp-1189794",
"created_at": "2022-09-04T14:44:20.687558Z",
"structure_string": "Fe2 Si2 Ag4 S8\n1.0\n6.638603 0.000000 0.000000\n0.000000 6.446240 0.000000\n0.000000 6.383118 7.874055\nFe Si Ag S\n2 2 4 8\ndirect\n0.683697 0.600908 0.680166 Fe\n0.316303 0.600908 0.180166 Fe\n0.185974 0.355877 0.926302 Si\n0.814026 0.355877 0.426302 Si\n0.679975 0.092591 0.173092 Ag\n0.320025 0.092591 0.673092 Ag\n0.851071 0.858624 0.919745 Ag\n0.148929 0.858624 0.419745 Ag\n0.875291 0.470179 0.911524 S\n0.124709 0.470179 0.411524 S\n0.318275 0.269267 0.149696 S\n0.681725 0.269267 0.649696 S\n0.800230 0.004131 0.443612 S\n0.199770 0.004131 0.943612 S\n0.655986 0.675203 0.199263 S\n0.344014 0.675203 0.699263 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Fe",
"Si",
"Ag",
"S"
],
"chemical_system": "Ag-Fe-S-Si",
"density": 4.217616311405268,
"density_atomic": 0.047483024054308154,
"volume": 336.96253173976845,
"volume_molar": 12.682723731142834,
"formula_full": "Fe2 Si2 Ag4 S8",
"formula_reduced": "FeSi(AgS2)2",
"formula_anonymous": "ABC2D4",
"energy": -81.82695803,
"energy_per_atom": -5.114184876875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.80295803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0009465,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.879000Z",
"spacegroup": 7
},
{
"id": "mp-1095437",
"created_at": "2022-09-04T14:44:12.936336Z",
"structure_string": "Lu2 Se2 O6 F2\n1.0\n6.926747 0.000000 0.000000\n0.000000 4.299401 0.000000\n0.000000 0.601424 6.500459\nLu Se O F\n2 2 6 2\ndirect\n0.250000 0.536517 0.369407 Lu\n0.750000 0.463483 0.630593 Lu\n0.750000 0.678589 0.147992 Se\n0.250000 0.321411 0.852008 Se\n0.250000 0.587515 0.027815 O\n0.750000 0.412485 0.972185 O\n0.571673 0.546334 0.324004 O\n0.071673 0.453666 0.675996 O\n0.428327 0.453666 0.675996 O\n0.928327 0.546334 0.324004 O\n0.250000 0.036850 0.358686 F\n0.750000 0.963150 0.641314 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Lu",
"Se",
"O",
"F"
],
"chemical_system": "F-Lu-O-Se",
"density": 5.505534024148439,
"density_atomic": 0.06198690379875836,
"volume": 193.58927877666264,
"volume_molar": 9.71518238683286,
"formula_full": "Lu2 Se2 O6 F2",
"formula_reduced": "LuSeO3F",
"formula_anonymous": "ABCD3",
"energy": -83.89481292,
"energy_per_atom": -6.991234410000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.84881292,
"band_gap": 3.8707,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.724000Z",
"spacegroup": 11
}
]
}