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=decomposes_to&page=10200",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10198",
"results": [
{
"id": "mp-557453",
"created_at": "2022-09-04T14:40:43.745846Z",
"structure_string": "La4 Zr4 O14\n1.0\n0.000000 5.375386 5.375386\n5.375386 0.000000 5.375386\n5.375386 5.375386 0.000000\nLa Zr O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 La\n0.125000 0.125000 0.125000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.625000 0.125000 La\n0.625000 0.625000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.508350 0.991650 0.991650 O\n0.258350 0.741650 0.741650 O\n0.991650 0.991650 0.508350 O\n0.508350 0.508350 0.991650 O\n0.741650 0.741650 0.258350 O\n0.991650 0.508350 0.508350 O\n0.750000 0.750000 0.750000 O\n0.258350 0.258350 0.741650 O\n0.508350 0.991650 0.508350 O\n0.741650 0.258350 0.741650 O\n0.741650 0.258350 0.258350 O\n0.258350 0.741650 0.258350 O\n0.500000 0.500000 0.500000 O\n0.991650 0.508350 0.991650 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Zr",
"O"
],
"chemical_system": "La-O-Zr",
"density": 6.1180007865571095,
"density_atomic": 0.07082127115467306,
"volume": 310.641134242736,
"volume_molar": 8.503293801162782,
"formula_full": "La4 Zr4 O14",
"formula_reduced": "La2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -200.78998342,
"energy_per_atom": -9.126817428181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.17198342,
"band_gap": 0.0643999999999991,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.663000Z",
"spacegroup": 227
},
{
"id": "mp-560791",
"created_at": "2022-09-04T14:40:43.908052Z",
"structure_string": "Cs2 Na2 Ti2 O6\n1.0\n3.037603 -5.697206 0.000000\n3.037603 5.697206 0.000000\n0.000000 0.000000 5.671140\nCs Na Ti O\n2 2 2 6\ndirect\n0.732337 0.267663 0.750000 Cs\n0.267663 0.732337 0.250000 Cs\n0.573817 0.426183 0.250000 Na\n0.426183 0.573817 0.750000 Na\n0.951126 0.048874 0.250000 Ti\n0.048874 0.951126 0.750000 Ti\n0.795766 0.204234 0.250000 O\n0.210717 0.210717 0.000000 O\n0.789283 0.789283 0.500000 O\n0.210717 0.210717 0.500000 O\n0.789283 0.789283 0.000000 O\n0.204234 0.795766 0.750000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Ti",
"O"
],
"chemical_system": "Cs-Na-O-Ti",
"density": 4.259643459179742,
"density_atomic": 0.06113472257607516,
"volume": 196.28779676013698,
"volume_molar": 9.850606179665142,
"formula_full": "Cs2 Na2 Ti2 O6",
"formula_reduced": "CsNaTiO3",
"formula_anonymous": "ABCD3",
"energy": -82.88262965,
"energy_per_atom": -6.9068858041666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.76062965,
"band_gap": 3.3618,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003223,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.087000Z",
"spacegroup": 63
},
{
"id": "mp-557603",
"created_at": "2022-09-04T14:40:43.347848Z",
"structure_string": "K8 Mo4 H8 C8 O32\n1.0\n12.949946 0.000000 0.000000\n0.000000 7.661045 0.000000\n0.000000 0.612190 8.822646\nK Mo H C O\n8 4 8 8 32\ndirect\n0.888461 0.686378 0.895204 K\n0.111539 0.313622 0.104796 K\n0.014452 0.774904 0.360881 K\n0.485548 0.274904 0.360881 K\n0.985548 0.225096 0.639119 K\n0.611539 0.186378 0.895204 K\n0.514452 0.725096 0.639119 K\n0.388461 0.813622 0.104796 K\n0.764995 0.939014 0.555307 Mo\n0.735005 0.439014 0.555307 Mo\n0.264995 0.560986 0.444693 Mo\n0.235005 0.060986 0.444693 Mo\n0.379866 0.238400 0.045988 H\n0.879866 0.261600 0.954012 H\n0.385327 0.434393 0.994958 H\n0.114673 0.934393 0.994958 H\n0.885327 0.065607 0.005042 H\n0.120134 0.738400 0.045988 H\n0.620134 0.761600 0.954012 H\n0.614673 0.565607 0.005042 H\n0.247754 0.571991 0.792133 C\n0.747754 0.928009 0.207867 C\n0.363832 0.032719 0.737412 C\n0.136168 0.532719 0.737412 C\n0.252246 0.071991 0.792133 C\n0.636168 0.967281 0.262588 C\n0.863832 0.467281 0.262588 C\n0.752246 0.428009 0.207867 C\n0.607919 0.378885 0.611788 O\n0.220687 0.822659 0.477081 O\n0.125704 0.529821 0.592596 O\n0.392081 0.621115 0.388212 O\n0.934128 0.498608 0.168289 O\n0.565872 0.998608 0.168289 O\n0.184619 0.088617 0.686019 O\n0.065872 0.501392 0.831711 O\n0.691222 0.923226 0.723067 O\n0.625704 0.970179 0.407404 O\n0.927366 0.162069 0.958846 O\n0.234743 0.081032 0.930731 O\n0.892081 0.878885 0.611788 O\n0.808778 0.423226 0.723067 O\n0.279313 0.322659 0.477081 O\n0.734743 0.418968 0.069269 O\n0.572634 0.662069 0.958846 O\n0.191222 0.576774 0.276933 O\n0.308778 0.076774 0.276933 O\n0.265257 0.581032 0.930731 O\n0.815381 0.911383 0.313981 O\n0.874296 0.470179 0.407404 O\n0.315381 0.588617 0.686019 O\n0.374296 0.029821 0.592596 O\n0.107919 0.121115 0.388212 O\n0.434128 0.001392 0.831711 O\n0.720687 0.677341 0.522919 O\n0.684619 0.411383 0.313981 O\n0.765257 0.918968 0.069269 O\n0.779313 0.177341 0.522919 O\n0.427366 0.337931 0.041154 O\n0.072634 0.837931 0.041154 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"K",
"Mo",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-Mo-O",
"density": 2.4903014623219826,
"density_atomic": 0.0685482584745009,
"volume": 875.2957600275032,
"volume_molar": 8.785257122528012,
"formula_full": "K8 Mo4 H8 C8 O32",
"formula_reduced": "K2MoH2(CO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -420.66176218,
"energy_per_atom": -7.011029369666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.86976218,
"band_gap": 3.0134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.075000Z",
"spacegroup": 14
},
{
"id": "mp-7611",
"created_at": "2022-09-04T14:40:43.399982Z",
"structure_string": "Li2 Ca1 Ge1 O4\n1.0\n-2.579548 2.579548 3.415212\n2.579548 -2.579548 3.415212\n2.579548 2.579548 -3.415212\nLi Ca Ge O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ge\n0.940857 0.348293 0.000000 O\n0.348293 0.940857 0.000000 O\n0.651707 0.651707 0.592563 O\n0.059143 0.059143 0.407437 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-Li-O",
"density": 3.4817825060824297,
"density_atomic": 0.08800859760911979,
"volume": 90.90020994915852,
"volume_molar": 6.842673242842314,
"formula_full": "Li2 Ca1 Ge1 O4",
"formula_reduced": "Li2CaGeO4",
"formula_anonymous": "ABC2D4",
"energy": -51.07240214,
"energy_per_atom": -6.3840502675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.32440214,
"band_gap": 4.1135,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.913000Z",
"spacegroup": 121
},
{
"id": "mp-1203855",
"created_at": "2022-09-04T14:40:43.402278Z",
"structure_string": "Li4 Yb32 Ge52\n1.0\n11.077368 0.000000 0.000000\n0.000000 11.562136 0.000000\n0.000000 4.479740 15.241971\nLi Yb Ge\n4 32 52\ndirect\n0.080914 0.880969 0.629604 Li\n0.580914 0.119031 0.870396 Li\n0.919086 0.119031 0.370396 Li\n0.419086 0.880969 0.129604 Li\n0.853979 0.619548 0.197645 Yb\n0.353979 0.380452 0.302355 Yb\n0.146021 0.380452 0.802355 Yb\n0.646021 0.619548 0.697645 Yb\n0.982620 0.629257 0.567765 Yb\n0.482620 0.370743 0.932235 Yb\n0.017380 0.370743 0.432235 Yb\n0.517380 0.629257 0.067765 Yb\n0.810467 0.882437 0.318222 Yb\n0.310467 0.117563 0.181778 Yb\n0.189533 0.117563 0.681778 Yb\n0.689533 0.882437 0.818222 Yb\n0.229098 0.596372 0.929848 Yb\n0.729098 0.403628 0.570152 Yb\n0.770902 0.403628 0.070152 Yb\n0.270902 0.596372 0.429848 Yb\n0.937358 0.642942 0.826598 Yb\n0.437358 0.357058 0.673402 Yb\n0.062642 0.357058 0.173402 Yb\n0.562642 0.642942 0.326598 Yb\n0.012454 0.855093 0.957844 Yb\n0.512454 0.144907 0.542156 Yb\n0.987546 0.144907 0.042156 Yb\n0.487546 0.855093 0.457844 Yb\n0.109532 0.834773 0.196827 Yb\n0.609532 0.165227 0.303173 Yb\n0.890468 0.165227 0.803173 Yb\n0.390468 0.834773 0.696827 Yb\n0.143712 0.904297 0.400011 Yb\n0.643712 0.095703 0.099989 Yb\n0.856288 0.095703 0.599989 Yb\n0.356288 0.904297 0.900011 Yb\n0.815616 0.575229 0.395894 Ge\n0.315616 0.424771 0.104106 Ge\n0.184384 0.424771 0.604106 Ge\n0.684384 0.575229 0.895894 Ge\n0.159335 0.833643 0.797102 Ge\n0.659335 0.166357 0.702898 Ge\n0.840665 0.166357 0.202898 Ge\n0.340665 0.833643 0.297102 Ge\n0.956639 0.933311 0.760779 Ge\n0.456639 0.066689 0.739221 Ge\n0.043361 0.066689 0.239221 Ge\n0.543361 0.933311 0.260779 Ge\n0.250361 0.743684 0.060722 Ge\n0.750361 0.256316 0.439278 Ge\n0.749639 0.256316 0.939278 Ge\n0.249639 0.743684 0.560722 Ge\n0.919673 0.903682 0.499030 Ge\n0.419673 0.096318 0.000970 Ge\n0.080327 0.096318 0.500970 Ge\n0.580327 0.903682 0.999030 Ge\n0.212847 0.989492 0.038465 Ge\n0.712847 0.010508 0.461535 Ge\n0.787153 0.010508 0.961535 Ge\n0.287153 0.989492 0.538465 Ge\n0.018127 0.672558 0.362757 Ge\n0.518127 0.327442 0.137243 Ge\n0.981873 0.327442 0.637243 Ge\n0.481873 0.672558 0.862757 Ge\n0.846596 0.811694 0.662111 Ge\n0.346596 0.188306 0.837889 Ge\n0.153404 0.188306 0.337889 Ge\n0.653404 0.811694 0.162111 Ge\n0.992155 0.586048 0.036714 Ge\n0.492155 0.413952 0.463286 Ge\n0.007845 0.413952 0.963286 Ge\n0.507845 0.586048 0.536714 Ge\n0.122661 0.550864 0.271001 Ge\n0.622661 0.449136 0.228999 Ge\n0.877339 0.449136 0.728999 Ge\n0.377339 0.550864 0.771001 Ge\n0.783054 0.693305 0.992983 Ge\n0.283054 0.306695 0.507017 Ge\n0.216946 0.306695 0.007017 Ge\n0.716946 0.693305 0.492983 Ge\n0.863591 0.903950 0.118742 Ge\n0.363591 0.096050 0.381258 Ge\n0.136409 0.096050 0.881258 Ge\n0.636409 0.903950 0.618742 Ge\n0.327369 0.655394 0.219704 Ge\n0.827369 0.344606 0.280296 Ge\n0.672631 0.344606 0.780296 Ge\n0.172631 0.655394 0.719704 Ge\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Ge"
],
"chemical_system": "Ge-Li-Yb",
"density": 7.946725915162614,
"density_atomic": 0.04507823300897371,
"volume": 1952.161700359503,
"volume_molar": 13.359309711188486,
"formula_full": "Li4 Yb32 Ge52",
"formula_reduced": "LiYb8Ge13",
"formula_anonymous": "AB8C13",
"energy": -342.3314634,
"energy_per_atom": -3.8901302659090913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.3314634,
"band_gap": 0.0029000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0208527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.568000Z",
"spacegroup": 14
},
{
"id": "mp-760629",
"created_at": "2022-09-04T14:40:43.417403Z",
"structure_string": "Li2 Bi2 P4 O14\n1.0\n8.805755 0.000000 0.000000\n0.000000 4.975532 0.000000\n0.000000 1.513515 6.855121\nLi Bi P O\n2 2 4 14\ndirect\n0.483035 0.398709 0.787081 Li\n0.983035 0.601291 0.212919 Li\n0.875744 0.572810 0.750731 Bi\n0.375744 0.427190 0.249269 Bi\n0.186464 0.862354 0.490170 P\n0.784307 0.128498 0.091810 P\n0.284307 0.871502 0.908190 P\n0.686464 0.137646 0.509830 P\n0.301888 0.174954 0.898828 O\n0.687528 0.288588 0.916063 O\n0.038375 0.720504 0.456196 O\n0.334661 0.724672 0.440936 O\n0.688208 0.827410 0.600350 O\n0.432784 0.708502 0.911975 O\n0.179796 0.826423 0.724754 O\n0.679796 0.173577 0.275246 O\n0.932784 0.291498 0.088025 O\n0.188208 0.172590 0.399650 O\n0.834661 0.275328 0.559064 O\n0.538375 0.279496 0.543804 O\n0.187528 0.711412 0.083937 O\n0.801888 0.825046 0.101172 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.310938103089179,
"density_atomic": 0.07324895514466763,
"volume": 300.3455811287645,
"volume_molar": 8.22146984637009,
"formula_full": "Li2 Bi2 P4 O14",
"formula_reduced": "LiBiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.20613767999998,
"energy_per_atom": -7.14573353090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.58813768,
"band_gap": 3.2927,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.985000Z",
"spacegroup": 4
},
{
"id": "mp-1216550",
"created_at": "2022-09-04T14:40:43.423485Z",
"structure_string": "Tl1 Bi1 F4\n1.0\n4.041372 0.000000 0.000000\n0.000000 4.041372 0.000000\n0.000000 0.000000 6.659086\nTl Bi F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Bi\n0.500000 0.000000 0.696888 F\n0.000000 0.500000 0.303112 F\n0.500000 0.000000 0.303112 F\n0.000000 0.500000 0.696888 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tl",
"Bi",
"F"
],
"chemical_system": "Bi-F-Tl",
"density": 7.47141568889096,
"density_atomic": 0.055166949540094004,
"volume": 108.76077162177229,
"volume_molar": 10.916211264542104,
"formula_full": "Tl1 Bi1 F4",
"formula_reduced": "TlBiF4",
"formula_anonymous": "ABC4",
"energy": -29.00941723,
"energy_per_atom": -4.834902871666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.16141723,
"band_gap": 3.3516,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.497000Z",
"spacegroup": 123
},
{
"id": "mp-1185951",
"created_at": "2022-09-04T14:40:43.447247Z",
"structure_string": "Mn3 Br1\n1.0\n-1.970031 1.970031 4.406237\n1.970031 -1.970031 4.406237\n1.970031 1.970031 -4.406237\nMn Br\n3 1\ndirect\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"Br"
],
"chemical_system": "Br-Mn",
"density": 5.9407501409369825,
"density_atomic": 0.05847712688898316,
"volume": 68.40281342128631,
"volume_molar": 10.298284270075083,
"formula_full": "Mn3 Br1",
"formula_reduced": "Mn3Br",
"formula_anonymous": "AB3",
"energy": -26.92374403,
"energy_per_atom": -6.7309360075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.38974403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2351348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.445000Z",
"spacegroup": 139
},
{
"id": "mp-1207930",
"created_at": "2022-09-04T14:40:43.463756Z",
"structure_string": "U6 Ti2 Sn10\n1.0\n4.568367 -7.912643 0.000000\n4.568367 7.912643 0.000000\n0.000000 0.000000 6.059246\nU Ti Sn\n6 2 10\ndirect\n0.609160 0.000000 0.750000 U\n0.390840 0.000000 0.250000 U\n0.000000 0.609160 0.750000 U\n0.000000 0.390840 0.250000 U\n0.390840 0.390840 0.750000 U\n0.609160 0.609160 0.250000 U\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.263281 0.000000 0.750000 Sn\n0.736719 0.000000 0.250000 Sn\n0.000000 0.263281 0.750000 Sn\n0.000000 0.736719 0.250000 Sn\n0.736719 0.736719 0.750000 Sn\n0.263281 0.263281 0.250000 Sn\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"U",
"Ti",
"Sn"
],
"chemical_system": "Sn-Ti-U",
"density": 10.27658153015562,
"density_atomic": 0.04109049443548203,
"volume": 438.05751785884644,
"volume_molar": 14.655800186234373,
"formula_full": "U6 Ti2 Sn10",
"formula_reduced": "U3TiSn5",
"formula_anonymous": "AB3C5",
"energy": -125.6991948,
"energy_per_atom": -6.9832886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.6991948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8436229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.322000Z",
"spacegroup": 193
},
{
"id": "mp-1219801",
"created_at": "2022-09-04T14:40:43.470030Z",
"structure_string": "Rb4 V4 Si16 O42\n1.0\n8.863375 0.000000 0.000000\n0.000000 10.437686 0.000000\n0.000000 0.000000 11.250943\nRb V Si O\n4 4 16 42\ndirect\n0.337923 0.394804 0.500000 Rb\n0.837923 0.605196 0.500000 Rb\n0.061652 0.889819 0.000000 Rb\n0.561652 0.110181 0.000000 Rb\n0.045944 0.540156 0.000000 V\n0.545944 0.459844 0.000000 V\n0.124490 0.241110 0.000000 V\n0.624490 0.758890 0.000000 V\n0.173637 0.638515 0.261058 Si\n0.173637 0.638515 0.738942 Si\n0.673637 0.361485 0.738942 Si\n0.673637 0.361485 0.261058 Si\n0.210168 0.133415 0.257887 Si\n0.210168 0.133415 0.742113 Si\n0.710168 0.866585 0.742113 Si\n0.710168 0.866585 0.257887 Si\n0.037703 0.898514 0.363323 Si\n0.037703 0.898514 0.636677 Si\n0.537703 0.101486 0.636677 Si\n0.537703 0.101486 0.363323 Si\n0.032066 0.379543 0.255830 Si\n0.032066 0.379543 0.744170 Si\n0.532066 0.620457 0.744170 Si\n0.532066 0.620457 0.255830 Si\n0.969800 0.154792 0.000000 O\n0.469800 0.845208 0.000000 O\n0.354255 0.627154 0.290084 O\n0.354255 0.627154 0.709916 O\n0.854255 0.372846 0.709916 O\n0.854255 0.372846 0.290084 O\n0.251956 0.157951 0.121364 O\n0.251956 0.157951 0.878636 O\n0.751956 0.842049 0.878636 O\n0.751956 0.842049 0.121364 O\n0.107234 0.002971 0.271860 O\n0.107234 0.002971 0.728140 O\n0.607234 0.997029 0.728140 O\n0.607234 0.997029 0.271860 O\n0.111336 0.757376 0.342566 O\n0.111336 0.757376 0.657434 O\n0.611336 0.242624 0.657434 O\n0.611336 0.242624 0.342566 O\n0.066556 0.387764 0.113994 O\n0.066556 0.387764 0.886006 O\n0.566556 0.612236 0.886006 O\n0.566556 0.612236 0.113994 O\n0.069603 0.942210 0.500000 O\n0.569603 0.057790 0.500000 O\n0.117385 0.256337 0.315778 O\n0.117385 0.256337 0.684222 O\n0.617385 0.743663 0.684222 O\n0.617385 0.743663 0.315778 O\n0.132110 0.651710 0.123662 O\n0.132110 0.651710 0.876338 O\n0.632110 0.348290 0.876338 O\n0.632110 0.348290 0.123662 O\n0.864346 0.574681 0.000000 O\n0.364346 0.425319 0.000000 O\n0.097465 0.508705 0.323514 O\n0.097465 0.508705 0.676486 O\n0.597465 0.491295 0.676486 O\n0.597465 0.491295 0.323514 O\n0.356776 0.114502 0.344775 O\n0.356776 0.114502 0.655225 O\n0.856776 0.885498 0.655225 O\n0.856776 0.885498 0.344775 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Rb",
"V",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-V",
"density": 2.6594217137633125,
"density_atomic": 0.06340911023510583,
"volume": 1040.859897817329,
"volume_molar": 9.497280024386624,
"formula_full": "Rb4 V4 Si16 O42",
"formula_reduced": "Rb2V2Si8O21",
"formula_anonymous": "A2B2C8D21",
"energy": -535.88455946,
"energy_per_atom": -8.119463022121211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.23055946,
"band_gap": 2.9133,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.928000Z",
"spacegroup": 26
},
{
"id": "mp-655078",
"created_at": "2022-09-04T14:40:43.358840Z",
"structure_string": "K4 Zn2 H24 S4 O28\n1.0\n11.941552 0.000000 0.000000\n0.000000 7.289401 0.000000\n0.000000 3.085520 9.329047\nK Zn H S O\n4 2 24 4 28\ndirect\n0.685836 0.353704 0.820417 K\n0.185836 0.646296 0.679583 K\n0.314164 0.646296 0.179583 K\n0.814164 0.353704 0.320417 K\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.129374 0.112254 0.716356 H\n0.203428 0.300622 0.969644 H\n0.629374 0.887746 0.783644 H\n0.870371 0.943556 0.672271 H\n0.948479 0.628320 0.837849 H\n0.370371 0.056444 0.827729 H\n0.042914 0.583802 0.164890 H\n0.551521 0.628320 0.337849 H\n0.457086 0.583802 0.664890 H\n0.051521 0.371680 0.162151 H\n0.770397 0.076554 0.603840 H\n0.729603 0.076554 0.103840 H\n0.703428 0.699378 0.530356 H\n0.542914 0.416198 0.335110 H\n0.370626 0.112254 0.216356 H\n0.957086 0.416198 0.835110 H\n0.129629 0.056444 0.327729 H\n0.629629 0.943556 0.172271 H\n0.229603 0.923446 0.396160 H\n0.448479 0.371680 0.662151 H\n0.296572 0.300622 0.469644 H\n0.870626 0.887746 0.283644 H\n0.796572 0.699378 0.030356 H\n0.270397 0.923446 0.896160 H\n0.113620 0.329715 0.502720 S\n0.386380 0.329715 0.002720 S\n0.886380 0.670285 0.497280 S\n0.613620 0.670285 0.997280 S\n0.948261 0.548659 0.771238 O\n0.156381 0.924556 0.346479 O\n0.051739 0.451341 0.228762 O\n0.517967 0.761475 0.444812 O\n0.397213 0.726214 0.441795 O\n0.883774 0.748578 0.317347 O\n0.116226 0.251422 0.682653 O\n0.616226 0.748578 0.817347 O\n0.656381 0.075444 0.153521 O\n0.848191 0.119188 0.010815 O\n0.843619 0.075444 0.653521 O\n0.348191 0.880812 0.489185 O\n0.602787 0.273786 0.558205 O\n0.448261 0.451341 0.728762 O\n0.343619 0.924556 0.846479 O\n0.017967 0.238525 0.055188 O\n0.255466 0.407853 0.962489 O\n0.982033 0.761475 0.944812 O\n0.755466 0.592147 0.537511 O\n0.383774 0.251422 0.182653 O\n0.244534 0.407853 0.462489 O\n0.551739 0.548659 0.271238 O\n0.151809 0.880812 0.989185 O\n0.744534 0.592147 0.037511 O\n0.102787 0.726214 0.941795 O\n0.651809 0.119188 0.510815 O\n0.482033 0.238525 0.555188 O\n0.897213 0.273786 0.058205 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-Zn",
"density": 1.815091369391685,
"density_atomic": 0.07634872559812082,
"volume": 812.0633254096649,
"volume_molar": 7.887676857501108,
"formula_full": "K4 Zn2 H24 S4 O28",
"formula_reduced": "K2ZnH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -310.83264575,
"energy_per_atom": -5.01342977016129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.59664575,
"band_gap": 2.4206,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.579000Z",
"spacegroup": 14
},
{
"id": "mp-606312",
"created_at": "2022-09-04T14:40:43.373286Z",
"structure_string": "In4 P12 H8 O40\n1.0\n9.325362 0.000000 0.000000\n0.000000 9.151634 0.000000\n0.000000 5.816459 13.007183\nIn P H O\n4 12 8 40\ndirect\n0.894930 0.068375 0.229823 In\n0.394930 0.931625 0.270177 In\n0.605070 0.068375 0.729823 In\n0.105070 0.931625 0.770177 In\n0.404826 0.839442 0.915251 P\n0.602413 0.249382 0.250267 P\n0.897587 0.249382 0.750267 P\n0.595174 0.160558 0.084749 P\n0.095174 0.839442 0.415251 P\n0.987762 0.639943 0.975324 P\n0.102413 0.750618 0.249733 P\n0.512238 0.639943 0.475324 P\n0.397587 0.750618 0.749733 P\n0.904826 0.160558 0.584749 P\n0.487762 0.360057 0.524676 P\n0.012238 0.360057 0.024676 P\n0.344016 0.774507 0.077838 H\n0.520654 0.363557 0.342839 H\n0.844016 0.225493 0.422162 H\n0.020654 0.636443 0.157161 H\n0.655984 0.225493 0.922162 H\n0.155984 0.774507 0.577838 H\n0.979346 0.363557 0.842839 H\n0.479346 0.636443 0.657161 H\n0.049489 0.601758 0.234887 O\n0.731733 0.064496 0.126524 O\n0.988849 0.101191 0.805737 O\n0.958986 0.941421 0.385262 O\n0.511151 0.101191 0.305737 O\n0.621819 0.487411 0.510198 O\n0.004119 0.280728 0.952200 O\n0.263117 0.781147 0.223109 O\n0.995881 0.719272 0.047800 O\n0.488849 0.898809 0.694263 O\n0.401652 0.737713 0.033855 O\n0.121819 0.512589 0.989802 O\n0.450511 0.601758 0.734887 O\n0.033762 0.254111 0.137735 O\n0.458986 0.058579 0.114738 O\n0.011151 0.898809 0.194263 O\n0.504119 0.719272 0.547800 O\n0.466238 0.254111 0.637735 O\n0.268267 0.935504 0.873476 O\n0.966238 0.745889 0.862265 O\n0.549489 0.398242 0.265113 O\n0.533762 0.745889 0.362265 O\n0.768267 0.064496 0.626524 O\n0.901652 0.262287 0.466145 O\n0.495881 0.280728 0.452200 O\n0.236883 0.781147 0.723109 O\n0.541014 0.941421 0.885262 O\n0.415768 0.699874 0.873091 O\n0.950511 0.398242 0.765113 O\n0.231733 0.935504 0.373476 O\n0.915768 0.300126 0.626909 O\n0.041014 0.058579 0.614738 O\n0.598348 0.262287 0.966145 O\n0.736883 0.218853 0.776891 O\n0.878181 0.487411 0.010198 O\n0.763117 0.218853 0.276891 O\n0.584232 0.300126 0.126909 O\n0.098348 0.737713 0.533855 O\n0.378181 0.512589 0.489802 O\n0.084232 0.699874 0.373091 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"In",
"P",
"H",
"O"
],
"chemical_system": "H-In-O-P",
"density": 2.2124257204034135,
"density_atomic": 0.057654389901366114,
"volume": 1110.0629129800839,
"volume_molar": 10.4452423662839,
"formula_full": "In4 P12 H8 O40",
"formula_reduced": "InP3(HO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -445.2034641,
"energy_per_atom": -6.9563041265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.7234641,
"band_gap": 3.8902,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.506000Z",
"spacegroup": 14
}
]
}