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=-band_gap&page=12153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12151",
"results": [
{
"id": "mp-1238850",
"created_at": "2022-09-04T14:40:52.831929Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n3.484262 0.000000 0.000000\n0.000000 5.958359 0.000000\n0.000000 0.217263 12.816988\nTi Cr Ag S\n2 2 2 8\ndirect\n0.500000 0.529467 0.250743 Ti\n0.500000 0.470533 0.749257 Ti\n0.000000 0.017391 0.752339 Cr\n0.000000 0.982609 0.247661 Cr\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.157947 0.863966 S\n0.500000 0.842053 0.136034 S\n0.000000 0.659434 0.364585 S\n0.000000 0.340566 0.635415 S\n0.000000 0.670474 0.851758 S\n0.000000 0.329526 0.148242 S\n0.500000 0.155152 0.348355 S\n0.500000 0.844848 0.651645 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ti",
"density": 4.193567873559944,
"density_atomic": 0.052614395732697355,
"volume": 266.0868723291193,
"volume_molar": 11.445804282529325,
"formula_full": "Ti2 Cr2 Ag2 S8",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -89.332333,
"energy_per_atom": -6.380880928571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.308333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0042531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.441000Z",
"spacegroup": 10
},
{
"id": "mp-1204502",
"created_at": "2022-09-04T14:40:56.880382Z",
"structure_string": "Pr2 Ti4 Al40\n1.0\n0.000000 7.364899 7.364899\n7.364899 0.000000 7.364899\n7.364899 7.364899 0.000000\nPr Ti Al\n2 4 40\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.125000 0.125000 0.125000 Ti\n0.863290 0.863290 0.136710 Al\n0.136710 0.136710 0.863290 Al\n0.863290 0.136710 0.863290 Al\n0.136710 0.863290 0.136710 Al\n0.136710 0.863290 0.863290 Al\n0.863290 0.136710 0.136710 Al\n0.386710 0.386710 0.113290 Al\n0.113290 0.113290 0.386710 Al\n0.386710 0.113290 0.386710 Al\n0.113290 0.386710 0.113290 Al\n0.113290 0.386710 0.386710 Al\n0.386710 0.113290 0.113290 Al\n0.568621 0.299125 0.299125 Al\n0.299125 0.568621 0.833130 Al\n0.299125 0.833130 0.568621 Al\n0.833130 0.299125 0.299125 Al\n0.299125 0.299125 0.568621 Al\n0.568621 0.833130 0.299125 Al\n0.833130 0.568621 0.299125 Al\n0.299125 0.299125 0.833130 Al\n0.299125 0.568621 0.299125 Al\n0.833130 0.299125 0.568621 Al\n0.568621 0.299125 0.833130 Al\n0.299125 0.833130 0.299125 Al\n0.681379 0.950875 0.950875 Al\n0.950875 0.681379 0.416870 Al\n0.950875 0.416870 0.681379 Al\n0.416870 0.950875 0.950875 Al\n0.950875 0.950875 0.681379 Al\n0.681379 0.416870 0.950875 Al\n0.416870 0.681379 0.950875 Al\n0.950875 0.950875 0.416870 Al\n0.950875 0.681379 0.950875 Al\n0.416870 0.950875 0.681379 Al\n0.681379 0.950875 0.416870 Al\n0.950875 0.416870 0.950875 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Pr",
"Ti",
"Al"
],
"chemical_system": "Al-Pr-Ti",
"density": 3.226731797171163,
"density_atomic": 0.057574138700124795,
"volume": 798.9698333064302,
"volume_molar": 10.459801737315345,
"formula_full": "Pr2 Ti4 Al40",
"formula_reduced": "Pr(TiAl10)2",
"formula_anonymous": "AB2C20",
"energy": -201.52041554,
"energy_per_atom": -4.380878598695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.52041554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0687543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.327000Z",
"spacegroup": 227
},
{
"id": "mp-1204545",
"created_at": "2022-09-04T14:40:56.882338Z",
"structure_string": "V20 O56\n1.0\n10.544444 0.000000 0.000000\n3.535856 10.080778 0.000000\n0.944949 1.811903 17.248966\nV O\n20 56\ndirect\n0.960430 0.392337 0.447598 V\n0.039570 0.607663 0.552402 V\n0.596148 0.877515 0.065705 V\n0.403852 0.122485 0.934295 V\n0.020449 0.662748 0.360359 V\n0.979551 0.337252 0.639641 V\n0.733823 0.580894 0.564628 V\n0.266177 0.419106 0.435372 V\n0.305220 0.867411 0.010251 V\n0.694780 0.132589 0.989749 V\n0.717522 0.637352 0.375713 V\n0.282478 0.362648 0.624287 V\n0.449792 0.186697 0.112073 V\n0.550208 0.813303 0.887927 V\n0.162846 0.171781 0.057466 V\n0.837154 0.828219 0.942534 V\n0.346392 0.938643 0.183709 V\n0.653608 0.061357 0.816291 V\n0.795533 0.843147 0.475562 V\n0.204467 0.156853 0.524438 V\n0.828133 0.442426 0.384959 O\n0.171867 0.557574 0.615041 O\n0.119250 0.690023 0.290777 O\n0.880750 0.309977 0.709223 O\n0.903890 0.595299 0.471760 O\n0.096110 0.404701 0.528240 O\n0.624284 0.040389 0.085704 O\n0.375716 0.959611 0.914296 O\n0.083983 0.458899 0.382903 O\n0.916017 0.541101 0.617097 O\n0.859231 0.393786 0.543747 O\n0.140769 0.606214 0.456253 O\n0.728940 0.735285 0.907879 O\n0.271060 0.264715 0.092121 O\n0.510282 0.788980 0.005083 O\n0.489718 0.211020 0.994917 O\n0.712631 0.758225 0.555846 O\n0.287369 0.241775 0.444154 O\n0.046614 0.224679 0.451013 O\n0.953386 0.775321 0.548987 O\n0.648942 0.591584 0.474485 O\n0.351058 0.408416 0.525515 O\n0.869594 0.655621 0.316804 O\n0.130406 0.344379 0.683196 O\n0.690086 0.806942 0.404530 O\n0.309914 0.193058 0.595470 O\n0.501653 0.294292 0.147242 O\n0.498347 0.705708 0.852758 O\n0.934163 0.821213 0.398673 O\n0.065837 0.178787 0.601327 O\n0.637491 0.551606 0.634836 O\n0.362509 0.448394 0.365164 O\n0.602152 0.651695 0.315089 O\n0.397848 0.348305 0.684911 O\n0.186451 0.069966 0.153200 O\n0.813549 0.930034 0.846800 O\n0.010615 0.271909 0.057945 O\n0.989385 0.728091 0.942055 O\n0.239722 0.215059 0.952474 O\n0.760278 0.784941 0.047526 O\n0.595913 0.978730 0.953070 O\n0.404087 0.021270 0.046930 O\n0.319565 0.883058 0.271036 O\n0.680435 0.116942 0.728964 O\n0.840583 0.981398 0.987557 O\n0.159417 0.018602 0.012443 O\n0.420860 0.075339 0.193409 O\n0.579140 0.924661 0.806591 O\n0.539223 0.834582 0.156078 O\n0.460777 0.165418 0.843922 O\n0.308651 0.829103 0.115038 O\n0.691349 0.170897 0.884962 O\n0.741534 0.242648 0.026089 O\n0.258466 0.757352 0.973911 O\n0.733843 0.001041 0.482516 O\n0.266157 0.998959 0.517484 O\n",
"nsites": 76,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 1.734166922263201,
"density_atomic": 0.04145078795959003,
"volume": 1833.4995241608353,
"volume_molar": 14.528410813012593,
"formula_full": "V20 O56",
"formula_reduced": "V5O14",
"formula_anonymous": "A5B14",
"energy": -603.49732455,
"energy_per_atom": -7.940754270394737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.02532455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9101677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.751000Z",
"spacegroup": 2
},
{
"id": "mp-1206776",
"created_at": "2022-09-04T14:40:56.893495Z",
"structure_string": "Tb1 P2 Pd2\n1.0\n-2.051674 2.051674 4.971752\n2.051674 -2.051674 4.971752\n2.051674 2.051674 -4.971752\nTb P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.389162 0.389162 0.000000 P\n0.610838 0.610838 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"P",
"Pd"
],
"chemical_system": "P-Pd-Tb",
"density": 8.603303679725176,
"density_atomic": 0.059728807794434416,
"volume": 83.71169933959246,
"volume_molar": 10.082472733636497,
"formula_full": "Tb1 P2 Pd2",
"formula_reduced": "Tb(PPd)2",
"formula_anonymous": "AB2C2",
"energy": -30.518679820000003,
"energy_per_atom": -6.103735964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.518679820000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.432000Z",
"spacegroup": 139
},
{
"id": "mp-865277",
"created_at": "2022-09-04T14:40:52.828778Z",
"structure_string": "Tm1 Zr1 Ru2\n1.0\n0.000000 3.313891 3.313891\n3.313891 0.000000 3.313891\n3.313891 3.313891 0.000000\nTm Zr Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Zr",
"Ru"
],
"chemical_system": "Ru-Tm-Zr",
"density": 10.546944361182645,
"density_atomic": 0.054956028103919904,
"volume": 72.7854639064552,
"volume_molar": 10.958107723164318,
"formula_full": "Tm1 Zr1 Ru2",
"formula_reduced": "TmZrRu2",
"formula_anonymous": "ABC2",
"energy": -33.84343222,
"energy_per_atom": -8.460858055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.84343222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.825000Z",
"spacegroup": 225
},
{
"id": "mp-1043221",
"created_at": "2022-09-04T14:40:52.766037Z",
"structure_string": "Zn2 Mo4 O10\n1.0\n3.779726 0.000000 0.000000\n-1.889862 5.224857 0.000000\n0.000000 0.000000 12.311313\nZn Mo O\n2 4 10\ndirect\n0.902813 0.805625 0.750000 Zn\n0.097188 0.194376 0.250000 Zn\n0.199959 0.399918 0.599929 Mo\n0.800042 0.600083 0.400070 Mo\n0.800042 0.600083 0.099930 Mo\n0.199959 0.399918 0.900071 Mo\n0.703885 0.407771 0.250000 O\n0.296116 0.592230 0.750000 O\n0.231615 0.463230 0.075053 O\n0.768387 0.536771 0.924947 O\n0.768387 0.536771 0.575053 O\n0.231615 0.463230 0.424946 O\n0.028231 0.056461 0.631683 O\n0.971769 0.943538 0.368317 O\n0.028231 0.056461 0.868317 O\n0.971769 0.943538 0.131684 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 4.6072131858229906,
"density_atomic": 0.06580833198162334,
"volume": 243.1303076404964,
"volume_molar": 9.15103084770733,
"formula_full": "Zn2 Mo4 O10",
"formula_reduced": "ZnMo2O5",
"formula_anonymous": "AB2C5",
"energy": -120.83309487,
"energy_per_atom": -7.552068429375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.15509487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9974666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.228000Z",
"spacegroup": 63
},
{
"id": "mp-770199",
"created_at": "2022-09-04T14:40:56.905634Z",
"structure_string": "Li2 Co1 Sn3 P6 O24\n1.0\n7.648716 -4.333494 0.000000\n7.648716 4.333494 0.000000\n5.193510 0.000000 7.092917\nLi Co Sn P O\n2 1 3 6 24\ndirect\n0.016840 0.016840 0.016840 Li\n0.501433 0.501433 0.501433 Li\n0.143182 0.143182 0.143182 Co\n0.857775 0.857775 0.857775 Sn\n0.642875 0.642875 0.642875 Sn\n0.355906 0.355906 0.355906 Sn\n0.250044 0.532153 0.958823 P\n0.958823 0.250044 0.532153 P\n0.532153 0.958823 0.250044 P\n0.449156 0.045404 0.758436 P\n0.045404 0.758436 0.449156 P\n0.758436 0.449156 0.045404 P\n0.707549 0.479942 0.885755 O\n0.479942 0.885755 0.707549 O\n0.088726 0.725947 0.938041 O\n0.885755 0.707549 0.479942 O\n0.415605 0.551010 0.765897 O\n0.198517 0.372079 0.996567 O\n0.938041 0.088726 0.725947 O\n0.765897 0.415605 0.551010 O\n0.551010 0.765897 0.415605 O\n0.614456 0.011424 0.799906 O\n0.262183 0.062670 0.927357 O\n0.011424 0.799906 0.614456 O\n0.996567 0.198517 0.372079 O\n0.725947 0.938041 0.088726 O\n0.372079 0.996567 0.198517 O\n0.430016 0.235205 0.592061 O\n0.235205 0.592061 0.430016 O\n0.062670 0.927357 0.262183 O\n0.799906 0.614456 0.011424 O\n0.592061 0.430016 0.235205 O\n0.108241 0.308144 0.510673 O\n0.927357 0.262183 0.062670 O\n0.510673 0.108241 0.308144 O\n0.308144 0.510673 0.108241 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Li-O-P-Sn",
"density": 3.527235377575486,
"density_atomic": 0.07656334372511053,
"volume": 470.1989000017126,
"volume_molar": 7.8655665583541055,
"formula_full": "Li2 Co1 Sn3 P6 O24",
"formula_reduced": "Li2CoSn3(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -260.51607609,
"energy_per_atom": -7.236557669166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.39007609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9910826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.207000Z",
"spacegroup": 146
},
{
"id": "mp-1189208",
"created_at": "2022-09-04T14:40:56.884974Z",
"structure_string": "Cu5 P2 O12\n1.0\n4.571762 0.000000 0.000000\n0.547904 5.717642 0.000000\n0.058672 2.031880 8.178129\nCu P O\n5 2 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.052561 0.041876 0.330313 Cu\n0.947439 0.958124 0.669687 Cu\n0.506492 0.656683 0.229750 P\n0.493508 0.343317 0.770250 P\n0.694809 0.688430 0.072207 O\n0.305191 0.311570 0.927793 O\n0.696202 0.697458 0.369933 O\n0.303798 0.302542 0.630067 O\n0.289007 0.901220 0.184333 O\n0.710993 0.098780 0.815667 O\n0.674567 0.555155 0.734016 O\n0.325433 0.444845 0.265984 O\n0.142348 0.802191 0.523727 O\n0.857652 0.197809 0.476273 O\n0.126343 0.784354 0.873114 O\n0.873657 0.215646 0.126886 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 4.4405852911184125,
"density_atomic": 0.08887898195213983,
"volume": 213.77382574241514,
"volume_molar": 6.7756635232870295,
"formula_full": "Cu5 P2 O12",
"formula_reduced": "Cu5(PO6)2",
"formula_anonymous": "A2B5C12",
"energy": -118.69885139999998,
"energy_per_atom": -6.247307968421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.4548514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.380154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.401000Z",
"spacegroup": 2
},
{
"id": "mp-757060",
"created_at": "2022-09-04T14:40:52.709731Z",
"structure_string": "Mn4 Ni1 O8\n1.0\n2.902459 5.169260 0.000000\n-2.902459 5.169260 0.000000\n0.000000 3.260310 4.971044\nMn Ni O\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Ni\n0.730517 0.730517 0.805983 O\n0.725914 0.218944 0.794519 O\n0.218944 0.725914 0.794519 O\n0.256038 0.256038 0.775517 O\n0.743962 0.743962 0.224483 O\n0.781056 0.274086 0.205481 O\n0.274086 0.781056 0.205481 O\n0.269483 0.269483 0.194017 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 4.5245386301470765,
"density_atomic": 0.08715078016651087,
"volume": 149.1667656349388,
"volume_molar": 6.91002507205794,
"formula_full": "Mn4 Ni1 O8",
"formula_reduced": "Mn4NiO8",
"formula_anonymous": "AB4C8",
"energy": -104.38813196,
"energy_per_atom": -8.029856304615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.67913196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0003294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.360000Z",
"spacegroup": 12
},
{
"id": "mp-1182681",
"created_at": "2022-09-04T14:40:56.900932Z",
"structure_string": "Eu2 Cl6 O12\n1.0\n6.453454 0.000000 -2.678828\n0.000000 7.190105 0.000000\n-1.245667 0.000000 8.073050\nEu Cl O\n2 6 12\ndirect\n0.750000 0.854468 0.750000 Eu\n0.250000 0.145532 0.250000 Eu\n0.750000 0.385929 0.250000 Cl\n0.250000 0.614071 0.750000 Cl\n0.502497 0.197845 0.797586 Cl\n0.497503 0.802155 0.202414 Cl\n0.997503 0.197845 0.702414 Cl\n0.002497 0.802155 0.297586 Cl\n0.544618 0.913871 0.397382 O\n0.455382 0.086129 0.602618 O\n0.955382 0.913871 0.102618 O\n0.044618 0.086129 0.897382 O\n0.596235 0.521041 0.569962 O\n0.403765 0.478959 0.430038 O\n0.903765 0.521041 0.930038 O\n0.096235 0.478959 0.069962 O\n0.465992 0.730190 0.833021 O\n0.534008 0.269810 0.166979 O\n0.034008 0.730190 0.666979 O\n0.965992 0.269810 0.333021 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Cl",
"O"
],
"chemical_system": "Cl-Eu-O",
"density": 3.3562641322687243,
"density_atomic": 0.057044279932869375,
"volume": 350.60482880205205,
"volume_molar": 10.556958150908299,
"formula_full": "Eu2 Cl6 O12",
"formula_reduced": "Eu(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -103.88412591000002,
"energy_per_atom": -5.194206295500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.95212591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0010355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.961000Z",
"spacegroup": 13
},
{
"id": "mp-1221581",
"created_at": "2022-09-04T14:40:56.901287Z",
"structure_string": "Mn1 Hg2 S3\n1.0\n2.082236 -3.606539 0.000000\n2.082236 3.606539 0.000000\n0.000000 0.000000 10.126695\nMn Hg S\n1 2 3\ndirect\n0.333333 0.666667 0.663377 Mn\n0.000000 0.000000 0.995127 Hg\n0.666667 0.333333 0.342709 Hg\n0.000000 0.000000 0.249155 S\n0.666667 0.333333 0.599547 S\n0.333333 0.666667 0.900086 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Hg",
"S"
],
"chemical_system": "Hg-Mn-S",
"density": 6.02998301889138,
"density_atomic": 0.039448722272409226,
"volume": 152.09618092488768,
"volume_molar": 15.265743509801677,
"formula_full": "Mn1 Hg2 S3",
"formula_reduced": "MnHg2S3",
"formula_anonymous": "AB2C3",
"energy": -25.20242607,
"energy_per_atom": -4.200404345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.69342607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9966074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.006000Z",
"spacegroup": 156
},
{
"id": "mp-1193918",
"created_at": "2022-09-04T14:40:52.699878Z",
"structure_string": "Hf18 P2 W8\n1.0\n0.000000 0.000000 -8.661191\n-4.328109 -7.507703 0.000000\n-4.328109 7.507703 0.000000\nHf P W\n18 2 8\ndirect\n0.548595 0.803129 0.606194 Hf\n0.548668 0.802939 0.197061 Hf\n0.548595 0.393806 0.196871 Hf\n0.451405 0.196871 0.393806 Hf\n0.451332 0.197061 0.802939 Hf\n0.451405 0.606194 0.803129 Hf\n0.048595 0.196871 0.393806 Hf\n0.048668 0.197061 0.802939 Hf\n0.048595 0.606194 0.803129 Hf\n0.951405 0.803129 0.606194 Hf\n0.951332 0.802939 0.197061 Hf\n0.951405 0.393806 0.196871 Hf\n0.750000 0.460677 0.921506 Hf\n0.750000 0.460806 0.539194 Hf\n0.750000 0.078494 0.539323 Hf\n0.250000 0.539323 0.078494 Hf\n0.250000 0.539194 0.460806 Hf\n0.250000 0.921506 0.460677 Hf\n0.750000 0.666666 0.333334 P\n0.250000 0.333334 0.666666 P\n0.750000 0.110442 0.221091 W\n0.750000 0.110639 0.889361 W\n0.750000 0.778909 0.889558 W\n0.250000 0.889558 0.778909 W\n0.250000 0.889361 0.110639 W\n0.250000 0.221091 0.110442 W\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.000000 W\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"P",
"W"
],
"chemical_system": "Hf-P-W",
"density": 13.99964581497385,
"density_atomic": 0.049744508738855296,
"volume": 562.8761989990119,
"volume_molar": 12.106141788663646,
"formula_full": "Hf18 P2 W8",
"formula_reduced": "Hf9PW4",
"formula_anonymous": "AB4C9",
"energy": -302.03103676,
"energy_per_atom": -10.786822741428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.03103676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.019678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.492000Z",
"spacegroup": 194
}
]
}