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=-energy&page=10212",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10210",
"results": [
{
"id": "mp-765549",
"created_at": "2022-09-04T14:45:52.637284Z",
"structure_string": "Li28 Co4 O4 F28\n1.0\n-0.003955 4.154381 -4.154827\n8.301281 4.154204 4.162570\n8.301228 -4.162168 -4.154654\nLi Co O F\n28 4 4 28\ndirect\n0.768430 0.750027 0.500028 Li\n0.769426 0.000963 0.250119 Li\n0.768423 0.500239 0.750051 Li\n0.768687 0.250155 0.000894 Li\n0.753297 0.999897 0.749837 Li\n0.753269 0.250085 0.499760 Li\n0.753278 0.749866 0.999998 Li\n0.753311 0.499842 0.250087 Li\n0.248284 0.999870 0.749763 Li\n0.248274 0.249965 0.499523 Li\n0.248328 0.749827 0.000047 Li\n0.248194 0.499818 0.250100 Li\n0.507995 0.244640 0.745610 Li\n0.508743 0.495156 0.495190 Li\n0.507592 0.995095 0.994824 Li\n0.508265 0.745583 0.244846 Li\n0.507610 0.005423 0.504102 Li\n0.505863 0.255275 0.254915 Li\n0.508674 0.754756 0.754790 Li\n0.507175 0.504160 0.005705 Li\n0.987683 0.751516 0.250869 Li\n0.988016 0.002392 0.001888 Li\n0.986911 0.501366 0.501052 Li\n0.987928 0.250418 0.751901 Li\n0.987707 0.000074 0.497154 Li\n0.989981 0.247881 0.247629 Li\n0.986933 0.748424 0.748950 Li\n0.988158 0.497247 0.999943 Li\n0.220734 0.750285 0.500433 Co\n0.220848 0.499322 0.749475 Co\n0.222736 0.998169 0.249601 Co\n0.222582 0.249768 0.998167 Co\n0.003450 0.875552 0.374875 O\n0.001950 0.126021 0.125743 O\n0.000718 0.625016 0.625055 O\n0.003571 0.374711 0.875559 O\n0.502445 0.876455 0.372714 F\n0.496992 0.125694 0.124884 F\n0.499088 0.624843 0.625251 F\n0.502031 0.372058 0.877317 F\n0.000551 0.124976 0.624979 F\n0.000219 0.375675 0.375844 F\n0.000679 0.874578 0.874650 F\n0.000449 0.625383 0.125042 F\n0.502266 0.124931 0.624979 F\n0.502529 0.375278 0.375397 F\n0.502159 0.874872 0.874948 F\n0.502382 0.625278 0.124947 F\n0.257782 0.120051 0.869619 F\n0.261928 0.371382 0.621604 F\n0.258889 0.870030 0.120578 F\n0.260937 0.621283 0.371238 F\n0.261722 0.878576 0.628389 F\n0.257124 0.130547 0.379461 F\n0.260712 0.628602 0.878715 F\n0.256775 0.380241 0.130531 F\n0.746036 0.121546 0.871889 F\n0.746854 0.371551 0.622221 F\n0.746305 0.872180 0.121479 F\n0.746751 0.622060 0.371696 F\n0.746637 0.878325 0.628149 F\n0.745139 0.128367 0.378252 F\n0.746335 0.627958 0.878342 F\n0.745243 0.378477 0.128404 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.9699654439852643,
"density_atomic": 0.11156312229274094,
"volume": 573.6662678915027,
"volume_molar": 5.397967210166403,
"formula_full": "Li28 Co4 O4 F28",
"formula_reduced": "Li7CoOF7",
"formula_anonymous": "ABC7D7",
"energy": -338.61150892,
"energy_per_atom": -5.290804826875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.37550892,
"band_gap": 2.267,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.124000Z",
"spacegroup": 25
},
{
"id": "mp-1196285",
"created_at": "2022-09-04T14:48:19.266179Z",
"structure_string": "S12 N24 O24\n1.0\n6.404986 0.000000 0.000000\n0.000000 12.257434 0.000000\n0.000000 1.813446 14.577210\nS N O\n12 24 24\ndirect\n0.601719 0.743398 0.523838 S\n0.101719 0.256602 0.976162 S\n0.398281 0.256602 0.476162 S\n0.898281 0.743398 0.023838 S\n0.433777 0.886685 0.369719 S\n0.933777 0.113315 0.130281 S\n0.566223 0.113315 0.630281 S\n0.066223 0.886685 0.869719 S\n0.416856 0.651578 0.371029 S\n0.916856 0.348422 0.128971 S\n0.583144 0.348422 0.628971 S\n0.083144 0.651578 0.871029 S\n0.579946 0.864643 0.462289 N\n0.079946 0.135357 0.037711 N\n0.420054 0.135357 0.537711 N\n0.920054 0.864643 0.962289 N\n0.421404 0.776969 0.316047 N\n0.921404 0.223031 0.183953 N\n0.578596 0.223031 0.683953 N\n0.078596 0.776969 0.816047 N\n0.568115 0.642261 0.461909 N\n0.068115 0.357739 0.038091 N\n0.431885 0.357739 0.538091 N\n0.931885 0.642261 0.961909 N\n0.097931 0.916868 0.606476 N\n0.597931 0.083132 0.893524 N\n0.902069 0.083132 0.393524 N\n0.402069 0.916868 0.106476 N\n0.115189 0.547190 0.609754 N\n0.615189 0.452810 0.890246 N\n0.884811 0.452810 0.390246 N\n0.384811 0.547190 0.109754 N\n0.896521 0.783239 0.273925 N\n0.396521 0.216761 0.226075 N\n0.103479 0.216761 0.726075 N\n0.603479 0.783239 0.773925 N\n0.425694 0.738817 0.586470 O\n0.925694 0.261183 0.913530 O\n0.574306 0.261183 0.413530 O\n0.074306 0.738817 0.086470 O\n0.809710 0.734903 0.559067 O\n0.309710 0.265097 0.940933 O\n0.190290 0.265097 0.440933 O\n0.690290 0.734903 0.059067 O\n0.225679 0.902148 0.404733 O\n0.725679 0.097852 0.095267 O\n0.774321 0.097852 0.595267 O\n0.274321 0.902148 0.904733 O\n0.530766 0.971874 0.308811 O\n0.030766 0.028126 0.191189 O\n0.469234 0.028126 0.691189 O\n0.969234 0.971874 0.808811 O\n0.205444 0.634482 0.405540 O\n0.705444 0.365518 0.094460 O\n0.794556 0.365518 0.594460 O\n0.294556 0.634482 0.905540 O\n0.499493 0.579455 0.310311 O\n0.999493 0.420545 0.189689 O\n0.500507 0.420545 0.689689 O\n0.000507 0.579455 0.810311 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"S",
"N",
"O"
],
"chemical_system": "N-O-S",
"density": 1.60320954257843,
"density_atomic": 0.052427493106431335,
"volume": 1144.437707105239,
"volume_molar": 11.48660827206567,
"formula_full": "S12 N24 O24",
"formula_reduced": "S(NO)2",
"formula_anonymous": "AB2C2",
"energy": -338.63094451,
"energy_per_atom": -5.643849075166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.47894451,
"band_gap": 0.3073000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0125221,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:00.408000Z",
"spacegroup": 14
},
{
"id": "mp-1214331",
"created_at": "2022-09-04T14:41:16.926081Z",
"structure_string": "Cd4 H4 C8 N16 O16\n1.0\n9.065236 0.000000 0.000000\n0.000000 10.127005 0.000000\n0.000000 0.000000 15.985989\nCd H C N O\n4 4 8 16 16\ndirect\n0.000000 0.750000 0.720537 Cd\n0.000000 0.250000 0.279463 Cd\n0.500000 0.250000 0.779463 Cd\n0.500000 0.750000 0.220537 Cd\n0.000000 0.750000 0.373738 H\n0.000000 0.250000 0.626262 H\n0.500000 0.250000 0.126262 H\n0.500000 0.750000 0.873738 H\n0.140885 0.497270 0.169279 C\n0.859115 0.502730 0.830721 C\n0.359115 0.997270 0.330721 C\n0.859115 0.002730 0.169279 C\n0.640885 0.002730 0.669279 C\n0.140885 0.997270 0.830721 C\n0.640885 0.502730 0.330721 C\n0.359115 0.497270 0.669279 C\n0.307992 0.819623 0.043456 N\n0.692008 0.180377 0.956544 N\n0.192008 0.319623 0.456544 N\n0.692008 0.680377 0.043456 N\n0.807992 0.680377 0.543456 N\n0.307992 0.319623 0.956544 N\n0.807992 0.180377 0.456544 N\n0.192008 0.819623 0.543456 N\n0.211848 0.751840 0.036322 N\n0.788152 0.248160 0.963678 N\n0.288152 0.251840 0.463678 N\n0.788152 0.748160 0.036322 N\n0.711848 0.748160 0.536322 N\n0.211848 0.251840 0.963678 N\n0.711848 0.248160 0.463678 N\n0.288152 0.751840 0.536322 N\n0.204635 0.538022 0.228277 O\n0.795365 0.461978 0.771723 O\n0.295365 0.038022 0.271723 O\n0.795365 0.961978 0.228277 O\n0.704635 0.961978 0.728277 O\n0.204635 0.038022 0.771723 O\n0.704635 0.461978 0.271723 O\n0.295365 0.538022 0.728277 O\n0.579371 0.539467 0.391150 O\n0.420629 0.460533 0.608850 O\n0.920629 0.039467 0.108850 O\n0.420629 0.960533 0.391150 O\n0.079371 0.960533 0.891150 O\n0.579371 0.039467 0.608850 O\n0.079371 0.460533 0.108850 O\n0.920629 0.539467 0.891150 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O",
"density": 1.1652717028194937,
"density_atomic": 0.032707066080344606,
"volume": 1467.5727832661125,
"volume_molar": 18.412353909111463,
"formula_full": "Cd4 H4 C8 N16 O16",
"formula_reduced": "CdHC2(NO)4",
"formula_anonymous": "ABC2D4E4",
"energy": -338.63333433,
"energy_per_atom": -7.0548611318750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.86533433,
"band_gap": 2.9733,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0100153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.173000Z",
"spacegroup": 60
},
{
"id": "mp-1349740",
"created_at": "2022-09-04T14:43:09.378130Z",
"structure_string": "V8 Cu8 O32\n1.0\n8.480565 0.000000 0.000000\n0.000000 6.398742 0.000000\n0.000000 0.121667 11.739437\nV Cu O\n8 8 32\ndirect\n0.544730 0.896213 0.846053 V\n0.955270 0.896213 0.346053 V\n0.907109 0.399369 0.135863 V\n0.044730 0.103787 0.653947 V\n0.092891 0.600631 0.864137 V\n0.407109 0.600631 0.364137 V\n0.592891 0.399369 0.635863 V\n0.455270 0.103787 0.153947 V\n0.827340 0.223851 0.872912 Cu\n0.944451 0.627391 0.627386 Cu\n0.055549 0.372609 0.372614 Cu\n0.172660 0.776149 0.127088 Cu\n0.672660 0.223851 0.372912 Cu\n0.555549 0.627391 0.127386 Cu\n0.327340 0.776149 0.627088 Cu\n0.444451 0.372609 0.872614 Cu\n0.759170 0.961415 0.382690 O\n0.991997 0.348818 0.593955 O\n0.397258 0.793313 0.462256 O\n0.897258 0.206687 0.037744 O\n0.740830 0.961415 0.882690 O\n0.240830 0.038585 0.617310 O\n0.909573 0.911218 0.608041 O\n0.100738 0.503815 0.134843 O\n0.399262 0.503815 0.634843 O\n0.128474 0.687360 0.712390 O\n0.628474 0.312640 0.787610 O\n0.899262 0.496185 0.865157 O\n0.090427 0.088782 0.391959 O\n0.476152 0.127873 0.298676 O\n0.732023 0.580821 0.599284 O\n0.767977 0.580821 0.099284 O\n0.976152 0.872127 0.201324 O\n0.600738 0.496185 0.365157 O\n0.523848 0.872127 0.701324 O\n0.602742 0.206687 0.537744 O\n0.508003 0.348818 0.093955 O\n0.871526 0.312640 0.287610 O\n0.259170 0.038585 0.117310 O\n0.590427 0.911218 0.108041 O\n0.102742 0.793313 0.962256 O\n0.232023 0.419179 0.900716 O\n0.008003 0.651182 0.406045 O\n0.491997 0.651182 0.906045 O\n0.409573 0.088782 0.891959 O\n0.267977 0.419179 0.400716 O\n0.371526 0.687360 0.212390 O\n0.023848 0.127873 0.798676 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 3.7219830848262885,
"density_atomic": 0.07534849480738337,
"volume": 637.0399318885464,
"volume_molar": 7.992383624111749,
"formula_full": "V8 Cu8 O32",
"formula_reduced": "VCuO4",
"formula_anonymous": "ABC4",
"energy": -338.64519955000003,
"energy_per_atom": -7.055108323958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.06119955,
"band_gap": 0.0987,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.936000Z",
"spacegroup": 14
},
{
"id": "mp-1221129",
"created_at": "2022-09-04T14:39:36.216724Z",
"structure_string": "Na8 Ca8 B8 O24\n1.0\n0.000000 0.000000 -3.535967\n0.006016 -10.284421 0.000000\n-16.257345 0.009584 0.000000\nNa Ca B O\n8 8 8 24\ndirect\n0.213323 0.247492 0.081300 Na\n0.203910 0.259889 0.416808 Na\n0.796090 0.759889 0.916808 Na\n0.786677 0.747492 0.581300 Na\n0.377950 0.755135 0.751428 Na\n0.622050 0.255135 0.251428 Na\n0.236686 0.031951 0.900481 Na\n0.763314 0.531951 0.400481 Na\n0.530245 0.243864 0.752705 Ca\n0.469755 0.743864 0.252705 Ca\n0.234316 0.032523 0.600246 Ca\n0.234546 0.465507 0.901370 Ca\n0.240938 0.467620 0.594804 Ca\n0.759062 0.967620 0.094804 Ca\n0.765454 0.965507 0.401370 Ca\n0.765684 0.532523 0.100246 Ca\n0.319223 0.748439 0.042551 B\n0.320011 0.752433 0.461641 B\n0.679989 0.252433 0.961641 B\n0.680777 0.248439 0.542551 B\n0.839464 0.973055 0.746883 B\n0.835444 0.522368 0.750220 B\n0.164556 0.022368 0.250220 B\n0.160536 0.473055 0.246883 B\n0.033901 0.091672 0.743166 O\n0.044603 0.407225 0.750548 O\n0.955397 0.907225 0.250548 O\n0.966099 0.591672 0.243166 O\n0.481456 0.254085 0.889127 O\n0.463772 0.246868 0.613236 O\n0.536228 0.746868 0.113236 O\n0.518544 0.754085 0.389127 O\n0.762488 0.910464 0.819078 O\n0.734774 0.918705 0.669899 O\n0.738502 0.579001 0.825850 O\n0.738728 0.579164 0.675295 O\n0.261272 0.079164 0.175295 O\n0.261498 0.079001 0.325850 O\n0.265226 0.418705 0.169899 O\n0.237512 0.410464 0.319078 O\n0.225742 0.867221 0.008139 O\n0.226280 0.875023 0.495769 O\n0.233322 0.630335 0.004139 O\n0.249872 0.639961 0.505317 O\n0.750128 0.139961 0.005317 O\n0.766678 0.130335 0.504139 O\n0.773720 0.375023 0.995769 O\n0.774258 0.367221 0.508139 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-Na-O",
"density": 2.7385659780596323,
"density_atomic": 0.08119021946582558,
"volume": 591.204215431442,
"volume_molar": 7.417322923403141,
"formula_full": "Na8 Ca8 B8 O24",
"formula_reduced": "NaCaBO3",
"formula_anonymous": "ABCD3",
"energy": -338.64609952,
"energy_per_atom": -7.055127073333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.15809952,
"band_gap": 3.8471,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.765000Z",
"spacegroup": 7
},
{
"id": "mp-774732",
"created_at": "2022-09-04T14:39:28.262269Z",
"structure_string": "Li40 Bi8 S32\n1.0\n16.620004 0.000000 0.000000\n0.000000 16.620004 0.000000\n0.000000 0.000000 5.939082\nLi Bi S\n40 8 32\ndirect\n0.760379 0.239621 0.000000 Li\n0.739621 0.260379 0.500000 Li\n0.239621 0.239621 0.000000 Li\n0.260379 0.260379 0.500000 Li\n0.113121 0.361643 0.563073 Li\n0.886879 0.361643 0.563073 Li\n0.372233 0.372233 0.000000 Li\n0.627767 0.372233 0.000000 Li\n0.861643 0.386879 0.063073 Li\n0.138357 0.386879 0.063073 Li\n0.000000 0.500000 0.086407 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.586407 Li\n0.861643 0.613121 0.063073 Li\n0.138357 0.613121 0.063073 Li\n0.372233 0.627767 0.000000 Li\n0.627767 0.627767 0.000000 Li\n0.886879 0.638357 0.563073 Li\n0.113121 0.638357 0.563073 Li\n0.239621 0.760379 0.000000 Li\n0.260379 0.739621 0.500000 Li\n0.760379 0.760379 0.000000 Li\n0.739621 0.739621 0.500000 Li\n0.386879 0.861643 0.936927 Li\n0.613121 0.861643 0.936927 Li\n0.872233 0.872233 0.500000 Li\n0.127767 0.872233 0.500000 Li\n0.361643 0.886879 0.436927 Li\n0.638357 0.886879 0.436927 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.913593 Li\n0.500000 0.000000 0.413593 Li\n0.361643 0.113121 0.436927 Li\n0.638357 0.113121 0.436927 Li\n0.872233 0.127767 0.500000 Li\n0.127767 0.127767 0.500000 Li\n0.386879 0.138357 0.936927 Li\n0.613121 0.138357 0.936927 Li\n0.500000 0.267597 0.464219 Bi\n0.267597 0.500000 0.535781 Bi\n0.732403 0.500000 0.535781 Bi\n0.500000 0.732403 0.464219 Bi\n0.000000 0.767597 0.035781 Bi\n0.767597 0.000000 0.964219 Bi\n0.232403 0.000000 0.964219 Bi\n0.000000 0.232403 0.035781 Bi\n0.864860 0.259081 0.279016 S\n0.135140 0.259081 0.279016 S\n0.759081 0.364860 0.779016 S\n0.240919 0.364860 0.779016 S\n0.000000 0.382012 0.837117 S\n0.500000 0.381831 0.774293 S\n0.882012 0.500000 0.337117 S\n0.381831 0.500000 0.225707 S\n0.117988 0.500000 0.337117 S\n0.618169 0.500000 0.225707 S\n0.500000 0.618169 0.774293 S\n0.000000 0.617988 0.837117 S\n0.240919 0.635140 0.779016 S\n0.759081 0.635140 0.779016 S\n0.864860 0.740919 0.279016 S\n0.135140 0.740919 0.279016 S\n0.364860 0.759081 0.220984 S\n0.635140 0.759081 0.220984 S\n0.259081 0.864860 0.720984 S\n0.740919 0.864860 0.720984 S\n0.500000 0.882012 0.662883 S\n0.000000 0.881831 0.725707 S\n0.881831 0.000000 0.274293 S\n0.118169 0.000000 0.274293 S\n0.382012 0.000000 0.162883 S\n0.617988 0.000000 0.162883 S\n0.000000 0.118169 0.725707 S\n0.500000 0.117988 0.662883 S\n0.259081 0.135140 0.720984 S\n0.740919 0.135140 0.720984 S\n0.364860 0.240919 0.220984 S\n0.635140 0.240919 0.220984 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 3.0118733584185904,
"density_atomic": 0.04876502121536861,
"volume": 1640.520151661238,
"volume_molar": 12.349304091150653,
"formula_full": "Li40 Bi8 S32",
"formula_reduced": "Li5BiS4",
"formula_anonymous": "AB4C5",
"energy": -338.67414256000006,
"energy_per_atom": -4.233426782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.57814256000006,
"band_gap": 1.2581000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2316384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.603000Z",
"spacegroup": 137
},
{
"id": "mp-1199097",
"created_at": "2022-09-04T14:46:07.796365Z",
"structure_string": "Sc12 Fe12 Si24\n1.0\n7.769319 0.000000 0.000000\n0.000000 8.945666 0.000000\n0.000000 0.000000 9.747752\nSc Fe Si\n12 12 24\ndirect\n0.747084 0.824854 0.048867 Sc\n0.747084 0.175146 0.951133 Sc\n0.252916 0.675146 0.548867 Sc\n0.252916 0.324854 0.451133 Sc\n0.252916 0.175146 0.951133 Sc\n0.252916 0.824854 0.048867 Sc\n0.747084 0.324854 0.451133 Sc\n0.747084 0.675146 0.548867 Sc\n0.500000 0.830197 0.322102 Sc\n0.500000 0.169803 0.677898 Sc\n0.500000 0.669803 0.822102 Sc\n0.500000 0.330197 0.177898 Sc\n0.748470 0.585273 0.259003 Fe\n0.748470 0.414727 0.740997 Fe\n0.251530 0.914727 0.759003 Fe\n0.251530 0.085273 0.240997 Fe\n0.251530 0.414727 0.740997 Fe\n0.251530 0.585273 0.259003 Fe\n0.748470 0.085273 0.240997 Fe\n0.748470 0.914727 0.759003 Fe\n0.747078 0.000000 0.500000 Fe\n0.252922 0.500000 0.000000 Fe\n0.252922 0.000000 0.500000 Fe\n0.747078 0.500000 0.000000 Fe\n0.846575 0.839434 0.321549 Si\n0.846575 0.160566 0.678451 Si\n0.153425 0.660566 0.821549 Si\n0.153425 0.339434 0.178451 Si\n0.153425 0.160566 0.678451 Si\n0.153425 0.839434 0.321549 Si\n0.846575 0.339434 0.178451 Si\n0.846575 0.660566 0.821549 Si\n0.500000 0.536264 0.379086 Si\n0.500000 0.463736 0.620914 Si\n0.500000 0.963736 0.879086 Si\n0.500000 0.036264 0.120914 Si\n0.000000 0.540081 0.372832 Si\n0.000000 0.459919 0.627168 Si\n0.000000 0.959919 0.872832 Si\n0.000000 0.040081 0.127168 Si\n0.500000 0.620850 0.105810 Si\n0.500000 0.379150 0.894190 Si\n0.500000 0.879150 0.605810 Si\n0.500000 0.120850 0.394190 Si\n0.000000 0.606192 0.102165 Si\n0.000000 0.393808 0.897835 Si\n0.000000 0.893808 0.602165 Si\n0.000000 0.106192 0.397835 Si\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Si"
],
"chemical_system": "Fe-Sc-Si",
"density": 4.616918281898369,
"density_atomic": 0.07085020861724028,
"volume": 677.4856551137939,
"volume_molar": 8.499820787450167,
"formula_full": "Sc12 Fe12 Si24",
"formula_reduced": "ScFeSi2",
"formula_anonymous": "ABC2",
"energy": -338.67682352,
"energy_per_atom": -7.0557671566666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.38082352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0220266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.059000Z",
"spacegroup": 55
},
{
"id": "mp-1219648",
"created_at": "2022-09-04T14:43:09.037654Z",
"structure_string": "Re8 Pb8 O27\n1.0\n7.481197 0.000000 0.000000\n0.000000 7.481197 0.000000\n0.000000 0.000000 10.652852\nRe Pb O\n8 8 27\ndirect\n0.748841 0.500000 0.875079 Re\n0.248800 0.000000 0.372866 Re\n0.751200 0.000000 0.372866 Re\n0.251159 0.500000 0.875079 Re\n0.500000 0.251159 0.124921 Re\n0.000000 0.751200 0.627134 Re\n0.500000 0.748841 0.124921 Re\n0.000000 0.248800 0.627134 Re\n0.252790 0.000000 0.875820 Pb\n0.748965 0.500000 0.384447 Pb\n0.251035 0.500000 0.384447 Pb\n0.747210 0.000000 0.875820 Pb\n0.000000 0.747210 0.124180 Pb\n0.500000 0.251035 0.615553 Pb\n0.500000 0.748965 0.615553 Pb\n0.000000 0.252790 0.124180 Pb\n0.500000 0.500000 0.812344 O\n0.000000 0.000000 0.311730 O\n0.500000 0.500000 0.187656 O\n0.000000 0.000000 0.688270 O\n0.688510 0.311490 0.000000 O\n0.190595 0.809405 0.500000 O\n0.311490 0.688510 0.000000 O\n0.809405 0.190595 0.500000 O\n0.311490 0.311490 0.000000 O\n0.809405 0.809405 0.500000 O\n0.688510 0.688510 0.000000 O\n0.190595 0.190595 0.500000 O\n0.500000 0.000000 0.443159 O\n0.000000 0.500000 0.937828 O\n0.500000 0.000000 0.062172 O\n0.000000 0.500000 0.556841 O\n0.311963 0.189698 0.251192 O\n0.810302 0.688037 0.748808 O\n0.688037 0.810302 0.251192 O\n0.189698 0.311963 0.748808 O\n0.688037 0.189698 0.251192 O\n0.189698 0.688037 0.748808 O\n0.311963 0.810302 0.251192 O\n0.810302 0.311963 0.748808 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.719018 O\n0.000000 0.500000 0.280982 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Re",
"Pb",
"O"
],
"chemical_system": "O-Pb-Re",
"density": 9.968546016388505,
"density_atomic": 0.07212077419542856,
"volume": 596.2221077034084,
"volume_molar": 8.350077806543734,
"formula_full": "Re8 Pb8 O27",
"formula_reduced": "Re8Pb8O27",
"formula_anonymous": "A8B8C27",
"energy": -338.68188407,
"energy_per_atom": -7.876322885348838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.13288407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.678000Z",
"spacegroup": 115
},
{
"id": "mp-765477",
"created_at": "2022-09-04T14:41:45.519866Z",
"structure_string": "La8 Mn7 O24\n1.0\n7.865820 0.000000 0.000000\n-0.127227 7.869975 0.000000\n-3.745833 -3.797495 7.802282\nLa Mn O\n8 7 24\ndirect\n0.862364 0.384653 0.242932 La\n0.620031 0.138185 0.760248 La\n0.615735 0.613479 0.765280 La\n0.859287 0.862872 0.244929 La\n0.379969 0.861815 0.239752 La\n0.137636 0.615347 0.757068 La\n0.140713 0.137128 0.755071 La\n0.384265 0.386521 0.234720 La\n0.500000 0.000000 0.000000 Mn\n0.750264 0.250848 0.499968 Mn\n0.755722 0.755066 0.511334 Mn\n0.000000 0.500000 0.000000 Mn\n0.249736 0.749152 0.500031 Mn\n0.244278 0.244934 0.488666 Mn\n0.000000 0.000000 0.000000 Mn\n0.947758 0.735066 0.967889 O\n0.909359 0.343004 0.748280 O\n0.840261 0.917548 0.756201 O\n0.751509 0.456033 0.975032 O\n0.979480 0.196556 0.460542 O\n0.804305 0.518129 0.537730 O\n0.703854 0.985958 0.468209 O\n0.458557 0.219729 0.968142 O\n0.405756 0.836919 0.748454 O\n0.767707 0.052083 0.033035 O\n0.666239 0.613548 0.273471 O\n0.518093 0.296108 0.533306 O\n0.333761 0.386452 0.726529 O\n0.481907 0.703892 0.466694 O\n0.232293 0.947917 0.966965 O\n0.594244 0.163081 0.251546 O\n0.296146 0.014042 0.531791 O\n0.541443 0.780271 0.031858 O\n0.195695 0.481871 0.462270 O\n0.248491 0.543967 0.024968 O\n0.020520 0.803444 0.539458 O\n0.159739 0.082452 0.243799 O\n0.090641 0.656996 0.251720 O\n0.052242 0.264934 0.032111 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.462800409016519,
"density_atomic": 0.08074685337452882,
"volume": 482.9909571721138,
"volume_molar": 7.4580500766605144,
"formula_full": "La8 Mn7 O24",
"formula_reduced": "La8Mn7O24",
"formula_anonymous": "A7B8C24",
"energy": -338.6912093,
"energy_per_atom": -8.684389982051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.5272093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0031844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.498000Z",
"spacegroup": 2
},
{
"id": "mp-1204923",
"created_at": "2022-09-04T14:43:41.639100Z",
"structure_string": "Al4 S8 O48\n1.0\n5.359607 0.000000 0.000000\n0.000000 9.354629 0.000000\n0.000000 0.000000 17.756926\nAl S O\n4 8 48\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.289501 0.240931 0.591495 S\n0.210499 0.740931 0.908505 S\n0.710499 0.759069 0.091495 S\n0.789501 0.259069 0.408505 S\n0.710499 0.759069 0.408505 S\n0.789501 0.259069 0.091495 S\n0.289501 0.240931 0.908505 S\n0.210499 0.740931 0.591495 S\n0.515774 0.235160 0.638590 O\n0.984226 0.735160 0.861410 O\n0.484226 0.764840 0.138590 O\n0.015774 0.264840 0.361410 O\n0.484226 0.764840 0.361410 O\n0.015774 0.264840 0.138590 O\n0.515774 0.235160 0.861410 O\n0.984226 0.735160 0.638590 O\n0.231722 0.090907 0.564779 O\n0.268278 0.590907 0.935221 O\n0.768278 0.909093 0.064779 O\n0.731722 0.409093 0.435221 O\n0.768278 0.909093 0.435221 O\n0.731722 0.409093 0.064779 O\n0.231722 0.090907 0.935221 O\n0.268278 0.590907 0.564779 O\n0.081751 0.300496 0.634561 O\n0.418249 0.800496 0.865439 O\n0.918249 0.699504 0.134561 O\n0.581751 0.199504 0.365439 O\n0.918249 0.699504 0.365439 O\n0.581751 0.199504 0.134561 O\n0.081751 0.300496 0.865439 O\n0.418249 0.800496 0.634561 O\n0.341298 0.324492 0.520464 O\n0.158702 0.824492 0.979536 O\n0.658702 0.675508 0.020464 O\n0.841298 0.175508 0.479536 O\n0.658702 0.675508 0.479536 O\n0.841298 0.175508 0.020464 O\n0.341298 0.324492 0.979536 O\n0.158702 0.824492 0.520464 O\n0.799794 0.983516 0.588976 O\n0.700206 0.483516 0.911024 O\n0.200206 0.016484 0.088976 O\n0.299794 0.516484 0.411024 O\n0.200206 0.016484 0.411024 O\n0.299794 0.516484 0.088976 O\n0.799794 0.983516 0.911024 O\n0.700206 0.483516 0.588976 O\n0.944075 0.081243 0.750000 O\n0.555925 0.581243 0.750000 O\n0.055925 0.918757 0.250000 O\n0.444075 0.418757 0.250000 O\n0.576078 0.453327 0.750000 O\n0.923922 0.953327 0.750000 O\n0.423922 0.546673 0.250000 O\n0.076078 0.046673 0.250000 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Al",
"S",
"O"
],
"chemical_system": "Al-O-S",
"density": 2.112167301676622,
"density_atomic": 0.0673944217880754,
"volume": 890.2813973042535,
"volume_molar": 8.935666484292831,
"formula_full": "Al4 S8 O48",
"formula_reduced": "Al(SO6)2",
"formula_anonymous": "AB2C12",
"energy": -338.69905470000003,
"energy_per_atom": -5.644984245000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.9710547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.1702413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.425000Z",
"spacegroup": 62
},
{
"id": "mp-775817",
"created_at": "2022-09-04T14:43:14.397036Z",
"structure_string": "Li40 Sb8 S32\n1.0\n10.656436 0.000000 0.000000\n0.000000 12.308700 0.000000\n0.000000 0.000000 12.610421\nLi Sb S\n40 8 32\ndirect\n0.380044 0.118645 0.130299 Li\n0.880044 0.118645 0.369701 Li\n0.594711 0.146110 0.661297 Li\n0.094711 0.146110 0.838703 Li\n0.387022 0.140977 0.901752 Li\n0.887022 0.140977 0.598248 Li\n0.157681 0.097313 0.361823 Li\n0.657681 0.097313 0.138177 Li\n0.161075 0.116826 0.604635 Li\n0.661075 0.116826 0.895365 Li\n0.161075 0.383174 0.104635 Li\n0.661075 0.383174 0.395365 Li\n0.157681 0.402687 0.861823 Li\n0.657681 0.402687 0.638177 Li\n0.387022 0.359023 0.401752 Li\n0.887022 0.359023 0.098248 Li\n0.094711 0.353890 0.338703 Li\n0.594711 0.353890 0.161297 Li\n0.880044 0.381355 0.869701 Li\n0.380044 0.381355 0.630299 Li\n0.119956 0.618645 0.130299 Li\n0.619956 0.618645 0.369701 Li\n0.905289 0.646110 0.661297 Li\n0.405289 0.646110 0.838703 Li\n0.612978 0.640977 0.598248 Li\n0.112978 0.640977 0.901752 Li\n0.342319 0.597313 0.361823 Li\n0.842319 0.597313 0.138177 Li\n0.338925 0.616826 0.604635 Li\n0.838925 0.616826 0.895365 Li\n0.338925 0.883174 0.104635 Li\n0.838925 0.883174 0.395365 Li\n0.342319 0.902687 0.861823 Li\n0.842319 0.902687 0.638177 Li\n0.612978 0.859023 0.098248 Li\n0.112978 0.859023 0.401752 Li\n0.905289 0.853890 0.161297 Li\n0.405289 0.853890 0.338703 Li\n0.119956 0.881355 0.630299 Li\n0.619956 0.881355 0.869701 Li\n0.068991 0.120525 0.108425 Sb\n0.568991 0.120525 0.391575 Sb\n0.068991 0.379475 0.608425 Sb\n0.568991 0.379475 0.891575 Sb\n0.431009 0.620525 0.108425 Sb\n0.931009 0.620525 0.391575 Sb\n0.431009 0.879475 0.608425 Sb\n0.931009 0.879475 0.891575 Sb\n0.003397 0.975031 0.286011 S\n0.503397 0.975031 0.213989 S\n0.231530 0.030278 0.994436 S\n0.731530 0.030278 0.505564 S\n0.220882 0.224535 0.221237 S\n0.720882 0.224535 0.278763 S\n0.534298 0.219916 0.024675 S\n0.034298 0.219916 0.475325 S\n0.034298 0.280084 0.975325 S\n0.534298 0.280084 0.524675 S\n0.220882 0.275465 0.721237 S\n0.720882 0.275465 0.778763 S\n0.231530 0.469722 0.494436 S\n0.731530 0.469722 0.005564 S\n0.503397 0.524969 0.713989 S\n0.003397 0.524969 0.786011 S\n0.496603 0.475031 0.286011 S\n0.996603 0.475031 0.213989 S\n0.268470 0.530278 0.994436 S\n0.768470 0.530278 0.505564 S\n0.279118 0.724535 0.221237 S\n0.779118 0.724535 0.278763 S\n0.465702 0.719916 0.475325 S\n0.965702 0.719916 0.024675 S\n0.965702 0.780084 0.524675 S\n0.465702 0.780084 0.975325 S\n0.279118 0.775465 0.721237 S\n0.779118 0.775465 0.778763 S\n0.268470 0.969722 0.494436 S\n0.768470 0.969722 0.005564 S\n0.496603 0.024969 0.786011 S\n0.996603 0.024969 0.713989 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.286709165721612,
"density_atomic": 0.04836556142915669,
"volume": 1654.0694997861187,
"volume_molar": 12.451299193168495,
"formula_full": "Li40 Sb8 S32",
"formula_reduced": "Li5SbS4",
"formula_anonymous": "AB4C5",
"energy": -338.70571322,
"energy_per_atom": -4.23382141525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.60971322,
"band_gap": 1.5475,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.317000Z",
"spacegroup": 61
},
{
"id": "mp-27579",
"created_at": "2022-09-04T14:46:25.435878Z",
"structure_string": "Na16 P8 O28\n1.0\n5.466445 0.000000 0.000000\n0.000000 9.431973 0.000000\n0.000000 0.000000 13.666690\nNa P O\n16 8 28\ndirect\n0.249928 0.027196 0.766313 Na\n0.749928 0.472804 0.233687 Na\n0.750072 0.527196 0.733687 Na\n0.250072 0.972804 0.266313 Na\n0.266481 0.008979 0.513984 Na\n0.766481 0.491021 0.486016 Na\n0.733519 0.508979 0.986016 Na\n0.233519 0.991021 0.013984 Na\n0.710824 0.166505 0.081710 Na\n0.210824 0.333495 0.918290 Na\n0.289176 0.666505 0.418290 Na\n0.789176 0.833495 0.581710 Na\n0.245798 0.621667 0.095051 Na\n0.745798 0.878333 0.904949 Na\n0.754202 0.121667 0.404949 Na\n0.254202 0.378333 0.595051 Na\n0.740759 0.193011 0.856181 P\n0.240759 0.306989 0.143819 P\n0.259241 0.693011 0.643819 P\n0.759241 0.806989 0.356181 P\n0.771786 0.186222 0.638582 P\n0.271786 0.313778 0.361418 P\n0.228214 0.686222 0.861418 P\n0.728214 0.813778 0.138582 P\n0.826271 0.664545 0.116944 O\n0.326271 0.835455 0.883056 O\n0.173729 0.164545 0.383056 O\n0.673729 0.335455 0.616944 O\n0.449327 0.820208 0.148553 O\n0.949327 0.679792 0.851447 O\n0.550673 0.320208 0.351447 O\n0.050673 0.179792 0.648553 O\n0.831694 0.927170 0.069752 O\n0.331694 0.572830 0.930248 O\n0.168306 0.427170 0.430248 O\n0.668306 0.072830 0.569752 O\n0.700669 0.648548 0.352189 O\n0.200669 0.851452 0.647811 O\n0.299331 0.148548 0.147811 O\n0.799331 0.351452 0.852189 O\n0.535747 0.897202 0.383275 O\n0.035747 0.602798 0.616725 O\n0.464253 0.397202 0.116725 O\n0.964253 0.102798 0.883275 O\n0.982324 0.843383 0.419706 O\n0.482324 0.656617 0.580294 O\n0.017676 0.343383 0.080294 O\n0.517676 0.156617 0.919706 O\n0.652464 0.139947 0.746312 O\n0.152464 0.360053 0.253688 O\n0.347536 0.639947 0.753688 O\n0.847536 0.860053 0.246312 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.5064582365171546,
"density_atomic": 0.07379593988737088,
"volume": 704.6458122135667,
"volume_molar": 8.160531282874281,
"formula_full": "Na16 P8 O28",
"formula_reduced": "Na4P2O7",
"formula_anonymous": "A2B4C7",
"energy": -338.71345003,
"energy_per_atom": -6.513720192884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.47745003,
"band_gap": 4.338,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.894000Z",
"spacegroup": 19
}
]
}