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=-formation_energy&page=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=23",
"results": [
{
"id": "mp-758979",
"created_at": "2022-09-04T14:39:06.188298Z",
"structure_string": "Li4 Ti4 Mn10 O24\n1.0\n9.113115 0.000000 0.000000\n0.000000 5.091410 0.000000\n0.000000 2.107690 10.145606\nLi Ti Mn O\n4 4 10 24\ndirect\n0.916497 0.495511 0.266156 Li\n0.575944 0.745390 0.495822 Li\n0.416497 0.504489 0.733844 Li\n0.075944 0.254610 0.504178 Li\n0.750017 0.238018 0.507993 Ti\n0.749212 0.758059 0.993212 Ti\n0.249212 0.241941 0.006788 Ti\n0.250017 0.761982 0.492007 Ti\n0.916768 0.247906 0.009811 Mn\n0.925128 0.755061 0.495562 Mn\n0.723800 0.994973 0.264009 Mn\n0.580813 0.245365 0.997497 Mn\n0.755001 0.506062 0.738685 Mn\n0.425128 0.244939 0.504438 Mn\n0.416768 0.752094 0.990189 Mn\n0.223800 0.005027 0.735991 Mn\n0.255001 0.493938 0.261315 Mn\n0.080813 0.754635 0.002503 Mn\n0.897150 0.119040 0.389135 O\n0.889255 0.879029 0.111004 O\n0.774988 0.877835 0.605174 O\n0.737240 0.116518 0.892812 O\n0.914114 0.615861 0.904283 O\n0.902939 0.401016 0.604069 O\n0.590099 0.135650 0.403259 O\n0.774715 0.624918 0.389520 O\n0.580389 0.877668 0.094931 O\n0.763717 0.376426 0.113043 O\n0.602975 0.598795 0.887563 O\n0.588554 0.367832 0.607930 O\n0.389255 0.120971 0.888996 O\n0.397150 0.880960 0.610865 O\n0.274988 0.122165 0.394826 O\n0.402939 0.598984 0.395931 O\n0.237240 0.883482 0.107188 O\n0.414114 0.384139 0.095717 O\n0.080389 0.122332 0.905069 O\n0.274715 0.375082 0.610480 O\n0.090099 0.864350 0.596741 O\n0.263717 0.623574 0.886957 O\n0.088554 0.632168 0.392070 O\n0.102975 0.401205 0.112437 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.065781761110568,
"density_atomic": 0.08922085397238151,
"volume": 470.74196367814613,
"volume_molar": 6.749700873591913,
"formula_full": "Li4 Ti4 Mn10 O24",
"formula_reduced": "Li2Ti2Mn5O12",
"formula_anonymous": "A2B2C5D12",
"energy": -351.5403487,
"energy_per_atom": -8.370008302380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.3723487,
"band_gap": 0.4996999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.723000Z",
"spacegroup": 4
},
{
"id": "mp-1200559",
"created_at": "2022-09-04T14:39:06.190910Z",
"structure_string": "Er8 Ni28\n1.0\n2.453582 -4.249729 0.000000\n2.453582 4.249729 0.000000\n0.000000 0.000000 24.003880\nEr Ni\n8 28\ndirect\n0.333333 0.666667 0.471121 Er\n0.666667 0.333333 0.528879 Er\n0.666667 0.333333 0.971121 Er\n0.333333 0.666667 0.028879 Er\n0.333333 0.666667 0.326962 Er\n0.666667 0.333333 0.673038 Er\n0.666667 0.333333 0.826962 Er\n0.333333 0.666667 0.173038 Er\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.833643 0.166357 0.250000 Ni\n0.833643 0.667286 0.250000 Ni\n0.332714 0.166357 0.250000 Ni\n0.166357 0.833643 0.750000 Ni\n0.166357 0.332714 0.750000 Ni\n0.667286 0.833643 0.750000 Ni\n0.832213 0.167787 0.415279 Ni\n0.832213 0.664426 0.415279 Ni\n0.335574 0.167787 0.415279 Ni\n0.167787 0.832213 0.584721 Ni\n0.167787 0.335574 0.584721 Ni\n0.664426 0.832213 0.584721 Ni\n0.167787 0.832213 0.915279 Ni\n0.167787 0.335574 0.915279 Ni\n0.664426 0.832213 0.915279 Ni\n0.832213 0.167787 0.084721 Ni\n0.832213 0.664426 0.084721 Ni\n0.335574 0.167787 0.084721 Ni\n0.000000 0.000000 0.332745 Ni\n0.000000 0.000000 0.667255 Ni\n0.000000 0.000000 0.832745 Ni\n0.000000 0.000000 0.167255 Ni\n0.333333 0.666667 0.666912 Ni\n0.666667 0.333333 0.333088 Ni\n0.666667 0.333333 0.166912 Ni\n0.333333 0.666667 0.833088 Ni\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Er",
"Ni"
],
"chemical_system": "Er-Ni",
"density": 9.890284638384472,
"density_atomic": 0.07191661616720663,
"volume": 500.5797257799192,
"volume_molar": 8.373782139580207,
"formula_full": "Er8 Ni28",
"formula_reduced": "Er2Ni7",
"formula_anonymous": "A2B7",
"energy": -213.0060179,
"energy_per_atom": -5.9168338305555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.0060179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.750000Z",
"spacegroup": 194
},
{
"id": "mp-771328",
"created_at": "2022-09-04T14:39:06.193499Z",
"structure_string": "Rb16 Pb4 O16\n1.0\n7.214974 0.000000 0.000000\n0.000000 11.510721 0.000000\n0.000000 4.133501 10.758839\nRb Pb O\n16 4 16\ndirect\n0.583339 0.929432 0.700118 Rb\n0.109765 0.841995 0.582164 Rb\n0.916661 0.929432 0.200118 Rb\n0.333390 0.627813 0.893801 Rb\n0.390235 0.841995 0.082164 Rb\n0.817262 0.576577 0.789592 Rb\n0.166610 0.627813 0.393801 Rb\n0.682738 0.576577 0.289592 Rb\n0.317262 0.423423 0.710408 Rb\n0.833390 0.372187 0.606199 Rb\n0.182738 0.423423 0.210408 Rb\n0.609765 0.158005 0.917836 Rb\n0.666610 0.372187 0.106199 Rb\n0.083339 0.070568 0.799882 Rb\n0.890235 0.158005 0.417836 Rb\n0.416661 0.070568 0.299882 Rb\n0.877471 0.758223 0.990241 Pb\n0.622529 0.758223 0.490241 Pb\n0.377471 0.241777 0.509759 Pb\n0.122529 0.241777 0.009759 Pb\n0.759696 0.929370 0.973376 O\n0.740304 0.929370 0.473376 O\n0.021929 0.784941 0.825794 O\n0.457364 0.684881 0.652496 O\n0.478071 0.784941 0.325794 O\n0.839093 0.630768 0.512623 O\n0.042636 0.684881 0.152496 O\n0.339093 0.369232 0.987377 O\n0.660907 0.630768 0.012623 O\n0.957364 0.315119 0.847504 O\n0.160907 0.369232 0.487377 O\n0.521929 0.215059 0.674206 O\n0.542636 0.315119 0.347504 O\n0.978071 0.215059 0.174206 O\n0.259696 0.070630 0.526624 O\n0.240304 0.070630 0.026624 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"O"
],
"chemical_system": "O-Pb-Rb",
"density": 4.557383725131893,
"density_atomic": 0.04029023442329099,
"volume": 893.5167669113663,
"volume_molar": 14.946899282667664,
"formula_full": "Rb16 Pb4 O16",
"formula_reduced": "Rb4PbO4",
"formula_anonymous": "AB4C4",
"energy": -164.31041775999998,
"energy_per_atom": -4.5641782711111105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.31841776,
"band_gap": 1.7342000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.509000Z",
"spacegroup": 14
},
{
"id": "mp-1235033",
"created_at": "2022-09-04T14:39:06.210311Z",
"structure_string": "Li1 Bi2 As2 Pb2 O10\n1.0\n5.545558 0.430082 -2.250392\n-0.537590 6.913932 -2.572385\n-0.154284 0.084148 7.327272\nLi Bi As Pb O\n1 2 2 2 10\ndirect\n0.167366 0.601103 0.352675 Li\n0.963396 0.235152 0.979203 Bi\n0.063640 0.746114 0.960172 Bi\n0.674779 0.630475 0.360298 As\n0.297777 0.356585 0.636319 As\n0.417811 0.928612 0.729954 Pb\n0.663235 0.114087 0.319115 Pb\n0.225975 0.346949 0.377263 O\n0.382759 0.727362 0.288834 O\n0.749526 0.669381 0.625886 O\n0.666206 0.391699 0.216734 O\n0.088740 0.238847 0.671476 O\n0.874256 0.749803 0.325121 O\n0.256956 0.000981 0.003552 O\n0.794441 0.006266 0.020681 O\n0.317154 0.602278 0.783212 O\n0.574551 0.228379 0.710617 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Li",
"Bi",
"As",
"Pb",
"O"
],
"chemical_system": "As-Bi-Li-O-Pb",
"density": 6.773696038060639,
"density_atomic": 0.06034662189280762,
"volume": 281.70590940776646,
"volume_molar": 9.979250819866929,
"formula_full": "Li1 Bi2 As2 Pb2 O10",
"formula_reduced": "LiBi2As2(PbO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -104.38784939,
"energy_per_atom": -6.14046172882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.51784939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.041000Z",
"spacegroup": 1
},
{
"id": "mp-1246092",
"created_at": "2022-09-04T14:39:06.215114Z",
"structure_string": "Sb2 Se2 N2\n1.0\n3.781594 0.000000 0.000000\n0.000000 3.781594 0.000000\n0.000000 0.000000 9.585639\nSb Se N\n2 2 2\ndirect\n0.500000 0.000000 0.112790 Sb\n0.000000 0.500000 0.887210 Sb\n0.500000 0.000000 0.535556 Se\n0.000000 0.500000 0.464444 Se\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sb",
"Se",
"N"
],
"chemical_system": "N-Sb-Se",
"density": 5.202286586865382,
"density_atomic": 0.04377038641788362,
"volume": 137.07898172789564,
"volume_molar": 13.758482053380925,
"formula_full": "Sb2 Se2 N2",
"formula_reduced": "SbSeN",
"formula_anonymous": "ABC",
"energy": -31.52662632,
"energy_per_atom": -5.254437719999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.86062632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.164000Z",
"spacegroup": 129
},
{
"id": "mp-1006588",
"created_at": "2022-09-04T14:39:06.216860Z",
"structure_string": "Zn12 In8 O24\n1.0\n6.843024 0.000000 0.000000\n0.000000 5.919960 0.000000\n0.000000 1.965708 14.328169\nZn In O\n12 8 24\ndirect\n0.999680 0.133901 0.593564 Zn\n0.500320 0.133901 0.593564 Zn\n0.504699 0.262317 0.214220 Zn\n0.250000 0.237616 0.784634 Zn\n0.750000 0.640532 0.594211 Zn\n0.250000 0.359468 0.405789 Zn\n0.750000 0.762384 0.215366 Zn\n0.495301 0.737683 0.785780 Zn\n0.499680 0.866099 0.406436 Zn\n0.995301 0.262317 0.214220 Zn\n0.004699 0.737683 0.785780 Zn\n0.000320 0.866099 0.406436 Zn\n0.000000 0.000000 0.000000 In\n0.250000 0.634967 0.591376 In\n0.250000 0.757411 0.224029 In\n0.250000 0.497511 0.997896 In\n0.500000 0.000000 0.000000 In\n0.750000 0.502489 0.002104 In\n0.750000 0.242589 0.775971 In\n0.750000 0.365033 0.408624 In\n0.250000 0.580874 0.748022 O\n0.250000 0.690715 0.418522 O\n0.250000 0.806137 0.075122 O\n0.000064 0.691715 0.926451 O\n0.491215 0.078501 0.746660 O\n0.992269 0.812247 0.578000 O\n0.492269 0.187753 0.422000 O\n0.991215 0.921499 0.253340 O\n0.500064 0.308285 0.073549 O\n0.250000 0.187598 0.925643 O\n0.750000 0.599191 0.747442 O\n0.250000 0.293681 0.578861 O\n0.750000 0.706319 0.421139 O\n0.250000 0.400809 0.252558 O\n0.750000 0.812402 0.074357 O\n0.499936 0.691715 0.926451 O\n0.008785 0.078501 0.746660 O\n0.507731 0.812247 0.578000 O\n0.007731 0.187753 0.422000 O\n0.508785 0.921499 0.253340 O\n0.999936 0.308285 0.073549 O\n0.750000 0.193863 0.924878 O\n0.750000 0.309285 0.581478 O\n0.750000 0.419126 0.251978 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zn",
"In",
"O"
],
"chemical_system": "In-O-Zn",
"density": 5.971797444326734,
"density_atomic": 0.07580452760572884,
"volume": 580.4402637907178,
"volume_molar": 7.944302207543713,
"formula_full": "Zn12 In8 O24",
"formula_reduced": "Zn3In2O6",
"formula_anonymous": "A2B3C6",
"energy": -237.15908719,
"energy_per_atom": -5.389979254318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.67108719,
"band_gap": 1.2857999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.686000Z",
"spacegroup": 11
},
{
"id": "mp-1096750",
"created_at": "2022-09-04T14:39:06.303671Z",
"structure_string": "Zr1 In1 Ru2\n1.0\n-4.939129 5.579915 7.581532\n4.939129 -5.579915 7.581532\n4.939129 5.579915 -7.581532\nZr In Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.227659 0.227659 Ru\n0.000000 0.772341 0.772341 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"In",
"Ru"
],
"chemical_system": "In-Ru-Zr",
"density": 0.8109760535259312,
"density_atomic": 0.004785916036483913,
"volume": 835.7856614088647,
"volume_molar": 125.83047245484707,
"formula_full": "Zr1 In1 Ru2",
"formula_reduced": "ZrInRu2",
"formula_anonymous": "ABC2",
"energy": -19.02771277,
"energy_per_atom": -4.7569281925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.02771277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5382794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.189000Z",
"spacegroup": 71
},
{
"id": "mp-1214685",
"created_at": "2022-09-04T14:39:06.203482Z",
"structure_string": "Ba4 H8 S20 O24\n1.0\n5.408397 0.000000 0.000000\n0.000000 10.261740 0.000000\n0.000000 0.000000 22.350470\nBa H S O\n4 8 20 24\ndirect\n0.206745 0.250000 0.549381 Ba\n0.793255 0.750000 0.450619 Ba\n0.293255 0.750000 0.049381 Ba\n0.706745 0.250000 0.950619 Ba\n0.204009 0.250000 0.009502 H\n0.795991 0.750000 0.990498 H\n0.295991 0.750000 0.509502 H\n0.704009 0.250000 0.490498 H\n0.358751 0.250000 0.677717 H\n0.641249 0.750000 0.322283 H\n0.141249 0.750000 0.177717 H\n0.858751 0.250000 0.822283 H\n0.293752 0.086925 0.319027 S\n0.706248 0.913075 0.680973 S\n0.206248 0.913075 0.819027 S\n0.706248 0.586925 0.680973 S\n0.793752 0.086925 0.180973 S\n0.293752 0.413075 0.319027 S\n0.793752 0.413075 0.180973 S\n0.206248 0.586925 0.819027 S\n0.011644 0.250000 0.181375 S\n0.988356 0.750000 0.818625 S\n0.488356 0.750000 0.681375 S\n0.511644 0.250000 0.318625 S\n0.306871 0.011295 0.408518 S\n0.693129 0.988705 0.591482 S\n0.193129 0.988705 0.908518 S\n0.693129 0.511295 0.591482 S\n0.806871 0.011295 0.091482 S\n0.306871 0.488705 0.408518 S\n0.806871 0.488705 0.091482 S\n0.193129 0.511295 0.908518 S\n0.184266 0.103747 0.448755 O\n0.815734 0.896253 0.551245 O\n0.315734 0.896253 0.948755 O\n0.815734 0.603747 0.551245 O\n0.684266 0.103747 0.051245 O\n0.184266 0.396253 0.448755 O\n0.684266 0.396253 0.051245 O\n0.315734 0.603747 0.948755 O\n0.168695 0.611082 0.399468 O\n0.831305 0.388918 0.600532 O\n0.331305 0.388918 0.899468 O\n0.831305 0.111082 0.600532 O\n0.668695 0.611082 0.100532 O\n0.168695 0.888918 0.399468 O\n0.668695 0.888918 0.100532 O\n0.331305 0.111082 0.899468 O\n0.068803 0.988375 0.076753 O\n0.931197 0.011625 0.923247 O\n0.431197 0.011625 0.576753 O\n0.931197 0.488375 0.923247 O\n0.568803 0.988375 0.423247 O\n0.068803 0.511625 0.076753 O\n0.568803 0.511625 0.423247 O\n0.431197 0.488375 0.576753 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"H",
"S",
"O"
],
"chemical_system": "Ba-H-O-S",
"density": 2.1186523696415915,
"density_atomic": 0.04514522239474776,
"volume": 1240.4413364129334,
"volume_molar": 13.339486307859282,
"formula_full": "Ba4 H8 S20 O24",
"formula_reduced": "BaH2S5O6",
"formula_anonymous": "AB2C5D6",
"energy": -299.0109541,
"energy_per_atom": -5.339481323214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.0909541,
"band_gap": 2.6815,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.222000Z",
"spacegroup": 62
},
{
"id": "mp-1238696",
"created_at": "2022-09-04T14:39:06.230296Z",
"structure_string": "Fe4 H40 S8 N16 O32\n1.0\n-4.866635 -6.648714 2.140065\n9.763631 -4.890919 4.939267\n-0.788010 5.591850 7.467745\nFe H S N O\n4 40 8 16 32\ndirect\n0.499794 0.749973 0.249855 Fe\n0.999904 0.500096 0.499725 Fe\n0.999798 0.000130 0.999867 Fe\n0.500118 0.250004 0.749781 Fe\n0.870802 0.355235 0.272642 H\n0.370587 0.605785 0.022714 H\n0.371136 0.104835 0.522750 H\n0.870826 0.855220 0.772694 H\n0.629362 0.894692 0.477422 H\n0.128854 0.144797 0.227129 H\n0.129495 0.644208 0.727375 H\n0.629094 0.394355 0.977208 H\n0.144059 0.123038 0.626993 H\n0.643866 0.372812 0.377040 H\n0.643779 0.872748 0.876984 H\n0.143749 0.622572 0.127043 H\n0.355913 0.126890 0.123137 H\n0.856239 0.377142 0.873247 H\n0.856221 0.877249 0.372911 H\n0.356296 0.627473 0.622979 H\n0.678872 0.242106 0.330392 H\n0.179054 0.491947 0.080334 H\n0.178671 0.992256 0.580271 H\n0.678947 0.742045 0.830455 H\n0.821106 0.007935 0.419537 H\n0.321267 0.257708 0.169709 H\n0.321010 0.758080 0.669712 H\n0.821124 0.507830 0.919848 H\n0.959613 0.284813 0.418461 H\n0.459643 0.534804 0.167951 H\n0.459498 0.034539 0.668849 H\n0.959646 0.784851 0.918567 H\n0.540415 0.965130 0.331692 H\n0.040541 0.215506 0.081367 H\n0.040372 0.715205 0.582183 H\n0.540479 0.465244 0.831703 H\n0.729497 0.282768 0.509874 H\n0.229541 0.532573 0.259861 H\n0.229280 0.032829 0.759792 H\n0.729450 0.782790 0.009893 H\n0.770412 0.967234 0.240079 H\n0.270810 0.217046 0.990219 H\n0.270433 0.717445 0.490196 H\n0.770813 0.467218 0.740360 H\n0.812448 0.105085 0.676096 S\n0.312384 0.354976 0.426210 S\n0.312386 0.855221 0.926414 S\n0.812340 0.605156 0.176377 S\n0.687441 0.145018 0.073711 S\n0.187634 0.394806 0.823594 S\n0.187602 0.895113 0.323566 S\n0.687613 0.644818 0.573812 S\n0.881903 0.348245 0.383943 N\n0.381855 0.598291 0.133991 N\n0.382019 0.098036 0.634066 N\n0.881896 0.848245 0.884010 N\n0.618154 0.901702 0.366113 N\n0.117932 0.151908 0.115850 N\n0.118174 0.651724 0.616107 N\n0.618097 0.401726 0.865952 N\n0.723884 0.309364 0.401554 N\n0.223916 0.559201 0.151547 N\n0.223825 0.059448 0.651505 N\n0.723875 0.809350 0.901570 N\n0.776112 0.940646 0.348407 N\n0.276166 0.190474 0.098502 N\n0.276101 0.690833 0.598502 N\n0.776222 0.440586 0.848651 N\n0.724257 0.211559 0.677823 O\n0.224264 0.461451 0.428057 O\n0.224153 0.961705 0.927941 O\n0.724035 0.711592 0.178028 O\n0.775609 0.038538 0.071919 O\n0.275865 0.288330 0.821900 O\n0.275661 0.788615 0.321671 O\n0.775920 0.538381 0.572213 O\n0.943538 0.100124 0.811400 O\n0.443587 0.350003 0.561485 O\n0.443167 0.850355 0.061934 O\n0.943228 0.600348 0.311805 O\n0.556409 0.150075 0.938386 O\n0.056841 0.399800 0.688078 O\n0.056609 0.900225 0.188194 O\n0.556698 0.649655 0.438341 O\n0.700164 0.006399 0.666821 O\n0.200057 0.256323 0.417039 O\n0.200083 0.756535 0.916973 O\n0.700065 0.506454 0.166951 O\n0.799785 0.243694 0.083063 O\n0.299953 0.493491 0.833240 O\n0.300060 0.993734 0.333041 O\n0.799912 0.743512 0.583177 O\n0.889036 0.111303 0.546387 O\n0.388898 0.361152 0.296455 O\n0.389317 0.861366 0.796883 O\n0.889142 0.611351 0.046783 O\n0.610825 0.138753 0.203397 O\n0.110731 0.388532 0.953138 O\n0.110887 0.888881 0.453174 O\n0.610880 0.638639 0.703454 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Fe",
"H",
"S",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-S",
"density": 2.2397749601538637,
"density_atomic": 0.10736432350083616,
"volume": 931.4080947869168,
"volume_molar": 5.609070651810235,
"formula_full": "Fe4 H40 S8 N16 O32",
"formula_reduced": "FeH10S2(NO2)4",
"formula_anonymous": "AB2C4D8E10",
"energy": -602.13768577,
"energy_per_atom": -6.0213768577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.35368577,
"band_gap": 4.4719,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.070000Z",
"spacegroup": 2
},
{
"id": "mp-1212983",
"created_at": "2022-09-04T14:39:06.246487Z",
"structure_string": "Er16 Mg4 Ge16\n1.0\n7.172791 0.000000 0.000000\n0.000000 7.717218 0.000000\n0.000000 0.000000 14.458651\nEr Mg Ge\n16 4 16\ndirect\n0.008929 0.182689 0.094535 Er\n0.991071 0.817311 0.905465 Er\n0.491071 0.682689 0.905465 Er\n0.991071 0.817311 0.594535 Er\n0.508929 0.317311 0.094535 Er\n0.008929 0.182689 0.405465 Er\n0.508929 0.317311 0.405465 Er\n0.491071 0.682689 0.594535 Er\n0.330872 0.177223 0.626581 Er\n0.669128 0.822777 0.373419 Er\n0.169128 0.677223 0.373419 Er\n0.669128 0.822777 0.126581 Er\n0.830872 0.322777 0.626581 Er\n0.330872 0.177223 0.873419 Er\n0.830872 0.322777 0.873419 Er\n0.169128 0.677223 0.126581 Er\n0.160880 0.515712 0.750000 Mg\n0.839120 0.484288 0.250000 Mg\n0.339120 0.015712 0.250000 Mg\n0.660880 0.984288 0.750000 Mg\n0.024910 0.091646 0.750000 Ge\n0.975090 0.908354 0.250000 Ge\n0.475090 0.591646 0.250000 Ge\n0.524910 0.408354 0.750000 Ge\n0.172086 0.465892 0.536175 Ge\n0.827914 0.534108 0.463825 Ge\n0.327914 0.965892 0.463825 Ge\n0.827914 0.534108 0.036175 Ge\n0.672086 0.034108 0.536175 Ge\n0.172086 0.465892 0.963825 Ge\n0.672086 0.034108 0.963825 Ge\n0.327914 0.965892 0.036175 Ge\n0.289274 0.861059 0.750000 Ge\n0.710726 0.138941 0.250000 Ge\n0.210726 0.361059 0.250000 Ge\n0.789274 0.638941 0.750000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Er",
"Mg",
"Ge"
],
"chemical_system": "Er-Ge-Mg",
"density": 8.165518566525613,
"density_atomic": 0.044980655556507924,
"volume": 800.3440491162744,
"volume_molar": 13.388290333907106,
"formula_full": "Er16 Mg4 Ge16",
"formula_reduced": "Er4MgGe4",
"formula_anonymous": "AB4C4",
"energy": -182.03776888,
"energy_per_atom": -5.056604691111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.03776888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.819000Z",
"spacegroup": 62
},
{
"id": "mp-15120",
"created_at": "2022-09-04T14:39:06.260866Z",
"structure_string": "Rb2 Fe4 Se6\n1.0\n4.842460 -6.070477 0.000000\n4.842460 6.070477 0.000000\n0.000000 0.000000 5.453814\nRb Fe Se\n2 4 6\ndirect\n0.665681 0.334319 0.250000 Rb\n0.334319 0.665681 0.750000 Rb\n0.869135 0.869135 0.000000 Fe\n0.130865 0.130865 0.500000 Fe\n0.130865 0.130865 0.000000 Fe\n0.869135 0.869135 0.500000 Fe\n0.843589 0.618860 0.750000 Se\n0.156411 0.381140 0.250000 Se\n0.870408 0.129592 0.750000 Se\n0.129592 0.870408 0.250000 Se\n0.381140 0.156411 0.750000 Se\n0.618860 0.843589 0.250000 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"Se"
],
"chemical_system": "Fe-Rb-Se",
"density": 4.495597991849958,
"density_atomic": 0.03742502231370125,
"volume": 320.64109139106154,
"volume_molar": 16.09121488164164,
"formula_full": "Rb2 Fe4 Se6",
"formula_reduced": "RbFe2Se3",
"formula_anonymous": "AB2C3",
"energy": -65.72341589999999,
"energy_per_atom": -5.476951324999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.8914159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1149745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.151000Z",
"spacegroup": 63
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}