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=nelements&page=11510",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=11508",
"results": [
{
"id": "mp-1173505",
"created_at": "2022-09-04T14:46:26.488917Z",
"structure_string": "Rb8 Na2 W4 N10 O2\n1.0\n6.100741 -0.140141 -1.977245\n-0.683912 6.834936 -2.581706\n0.934686 0.994965 12.626142\nRb Na W N O\n8 2 4 10 2\ndirect\n0.060734 0.685285 0.139544 Rb\n0.216631 0.921636 0.426012 Rb\n0.282671 0.501768 0.575329 Rb\n0.438583 0.551238 0.860156 Rb\n0.561417 0.448762 0.139844 Rb\n0.717329 0.498232 0.424671 Rb\n0.783369 0.078364 0.573988 Rb\n0.939266 0.314715 0.860456 Rb\n0.254185 0.997652 0.999867 Na\n0.745815 0.002348 0.000133 Na\n0.115801 0.257567 0.246040 W\n0.386072 0.022626 0.755725 W\n0.613928 0.977374 0.244275 W\n0.884199 0.742433 0.753960 W\n0.113400 0.857399 0.714639 N\n0.045242 0.245204 0.096605 N\n0.350638 0.196199 0.675423 N\n0.457722 0.160400 0.906451 N\n0.385292 0.146841 0.286099 N\n0.614708 0.853159 0.713901 N\n0.542278 0.839600 0.093549 N\n0.649362 0.803801 0.324577 N\n0.954758 0.754796 0.903395 N\n0.886600 0.142601 0.285361 N\n0.151135 0.516094 0.329211 O\n0.848865 0.483906 0.670789 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Rb",
"Na",
"W",
"N",
"O"
],
"chemical_system": "N-Na-O-Rb-W",
"density": 4.895962121659643,
"density_atomic": 0.04682463784838498,
"volume": 555.2632373620538,
"volume_molar": 12.861051439413766,
"formula_full": "Rb8 Na2 W4 N10 O2",
"formula_reduced": "Rb4NaW2N5O",
"formula_anonymous": "ABC2D4E5",
"energy": -168.95891622,
"energy_per_atom": -6.498419854615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.22291622,
"band_gap": 2.1188,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.223000Z",
"spacegroup": 2
},
{
"id": "mp-768562",
"created_at": "2022-09-04T14:46:29.129287Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n5.166476 0.000000 0.000000\n0.760061 10.563856 0.000000\n0.765689 2.752844 10.264857\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.773224 0.932300 0.179128 Li\n0.772240 0.431533 0.675495 Li\n0.230542 0.070473 0.817912 Li\n0.752818 0.586072 0.133658 Li\n0.197945 0.710030 0.953077 Fe\n0.799381 0.790675 0.541253 Fe\n0.195300 0.210302 0.457869 Fe\n0.802360 0.294011 0.043304 Fe\n0.270856 0.913110 0.660893 P\n0.725075 0.583450 0.837818 P\n0.265169 0.416146 0.163122 P\n0.725153 0.088167 0.337577 P\n0.713225 0.651885 0.393388 C\n0.706964 0.145505 0.897365 C\n0.296572 0.845894 0.107362 C\n0.295871 0.355049 0.600584 C\n0.207242 0.873364 0.811158 O\n0.861027 0.656925 0.921067 O\n0.565038 0.884685 0.633923 O\n0.429810 0.608363 0.865425 O\n0.120916 0.839245 0.586292 O\n0.791744 0.938531 0.370814 O\n0.800043 0.623430 0.690527 O\n0.799171 0.433709 0.874779 O\n0.540936 0.209114 0.960056 O\n0.532325 0.704229 0.458460 O\n0.382630 0.915610 0.172365 O\n0.379151 0.421945 0.669419 O\n0.945539 0.672053 0.421227 O\n0.949405 0.158308 0.911360 O\n0.053895 0.838963 0.086637 O\n0.054287 0.337572 0.587885 O\n0.619457 0.077952 0.829916 O\n0.666436 0.590439 0.312667 O\n0.461870 0.775362 0.049537 O\n0.463724 0.293484 0.536867 O\n0.159161 0.561589 0.121916 O\n0.200411 0.370472 0.310392 O\n0.207508 0.063449 0.626081 O\n0.871593 0.161278 0.415107 O\n0.565760 0.408334 0.129125 O\n0.430970 0.114133 0.366514 O\n0.134359 0.333856 0.086966 O\n0.788411 0.130920 0.187611 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5818433758516397,
"density_atomic": 0.0785385509281866,
"volume": 560.2344260238815,
"volume_molar": 7.66775130025823,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.58516127,
"energy_per_atom": -7.490571847045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.32516127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.537000Z",
"spacegroup": 1
},
{
"id": "mp-1521459",
"created_at": "2022-09-04T14:46:23.703063Z",
"structure_string": "Na1 Sr1 Pr1 Se1 O6\n1.0\n0.000000 -4.128091 -4.128091\n4.128091 0.000000 -4.128091\n4.128091 -4.128091 0.000000\nNa Sr Pr Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Se\n0.720970 0.279030 0.279030 O\n0.279030 0.720970 0.720970 O\n0.720970 0.279030 0.720970 O\n0.279030 0.720970 0.279030 O\n0.720970 0.720970 0.279030 O\n0.279030 0.279030 0.720970 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Pr",
"Se",
"O"
],
"chemical_system": "Na-O-Pr-Se-Sr",
"density": 5.033426024690764,
"density_atomic": 0.07107587538992388,
"volume": 140.69471455876936,
"volume_molar": 8.472833752609304,
"formula_full": "Na1 Sr1 Pr1 Se1 O6",
"formula_reduced": "NaSrPrSeO6",
"formula_anonymous": "ABCDE6",
"energy": -64.36475686,
"energy_per_atom": -6.436475686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.24275686,
"band_gap": 2.1145,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.412000Z",
"spacegroup": 216
},
{
"id": "mp-774927",
"created_at": "2022-09-04T14:46:29.884589Z",
"structure_string": "Nd4 H16 S8 N4 O32\n1.0\n7.254130 0.000000 0.000000\n0.000000 8.937182 0.000000\n0.000000 0.308294 10.895295\nNd H S N O\n4 16 8 4 32\ndirect\n0.329087 0.944763 0.850373 Nd\n0.170913 0.944763 0.350373 Nd\n0.829087 0.055237 0.649627 Nd\n0.670913 0.055237 0.149627 Nd\n0.594094 0.672475 0.648065 H\n0.905906 0.672475 0.148065 H\n0.698284 0.548500 0.743446 H\n0.748218 0.550472 0.592603 H\n0.801716 0.548500 0.243446 H\n0.751782 0.550472 0.092603 H\n0.041516 0.511590 0.857266 H\n0.541516 0.488410 0.642734 H\n0.458484 0.511590 0.357266 H\n0.958484 0.488410 0.142734 H\n0.248218 0.449528 0.907397 H\n0.198284 0.451500 0.756554 H\n0.251782 0.449528 0.407397 H\n0.301716 0.451500 0.256554 H\n0.094094 0.327525 0.851935 H\n0.405906 0.327525 0.351935 H\n0.830764 0.824382 0.887431 S\n0.669236 0.824382 0.387431 S\n0.162492 0.733898 0.586946 S\n0.337508 0.733898 0.086946 S\n0.662492 0.266102 0.913054 S\n0.837508 0.266102 0.413054 S\n0.330764 0.175618 0.612569 S\n0.169236 0.175618 0.112569 S\n0.645611 0.565297 0.656293 N\n0.854389 0.565297 0.156293 N\n0.145611 0.434703 0.843707 N\n0.354389 0.434703 0.343707 N\n0.986590 0.901393 0.817984 O\n0.513410 0.901393 0.317984 O\n0.676204 0.883406 0.512728 O\n0.663032 0.871138 0.811783 O\n0.050718 0.875158 0.559312 O\n0.823796 0.883406 0.012728 O\n0.836968 0.871138 0.311783 O\n0.449282 0.875158 0.059312 O\n0.303375 0.766412 0.683305 O\n0.196625 0.766412 0.183305 O\n0.242838 0.709815 0.967056 O\n0.257162 0.709815 0.467056 O\n0.848416 0.661490 0.890383 O\n0.651584 0.661490 0.390383 O\n0.044646 0.609285 0.625124 O\n0.455354 0.609285 0.125124 O\n0.544646 0.390715 0.874876 O\n0.955354 0.390715 0.374876 O\n0.348416 0.338510 0.609617 O\n0.151584 0.338510 0.109617 O\n0.742838 0.290185 0.532944 O\n0.757162 0.290185 0.032944 O\n0.803375 0.233588 0.816695 O\n0.696625 0.233588 0.316695 O\n0.550718 0.124842 0.940688 O\n0.163032 0.128862 0.688217 O\n0.176204 0.116594 0.987272 O\n0.949282 0.124842 0.440688 O\n0.336968 0.128862 0.188217 O\n0.323796 0.116594 0.487272 O\n0.486590 0.098607 0.682016 O\n0.013410 0.098607 0.182016 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Nd",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-Nd-O-S",
"density": 3.332612415084761,
"density_atomic": 0.09060560068526922,
"volume": 706.358100558404,
"volume_molar": 6.646543607076474,
"formula_full": "Nd4 H16 S8 N4 O32",
"formula_reduced": "NdH4S2NO8",
"formula_anonymous": "ABC2D4E8",
"energy": -420.2409757,
"energy_per_atom": -6.5662652453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.8129757,
"band_gap": 5.351999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.679000Z",
"spacegroup": 14
},
{
"id": "mp-1517169",
"created_at": "2022-09-04T14:46:22.310332Z",
"structure_string": "Sr1 Ca1 Dy1 Fe1 O6\n1.0\n0.000000 -4.044242 -4.044242\n4.044242 0.000000 -4.044242\n4.044242 -4.044242 0.000000\nSr Ca Dy Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731197 0.268803 0.268803 O\n0.268803 0.731197 0.731197 O\n0.731197 0.268803 0.731197 O\n0.268803 0.731197 0.268803 O\n0.731197 0.731197 0.268803 O\n0.268803 0.268803 0.731197 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Dy",
"Fe",
"O"
],
"chemical_system": "Ca-Dy-Fe-O-Sr",
"density": 5.548411680234573,
"density_atomic": 0.07558899985917011,
"volume": 132.2943817040972,
"volume_molar": 7.966953883792418,
"formula_full": "Sr1 Ca1 Dy1 Fe1 O6",
"formula_reduced": "SrCaDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.87521978,
"energy_per_atom": -7.287521977999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.49721978,
"band_gap": 0.2974999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9972345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.326000Z",
"spacegroup": 216
},
{
"id": "mp-561182",
"created_at": "2022-09-04T14:46:33.993322Z",
"structure_string": "Ba4 Tl2 Cu2 Hg1 O10\n1.0\n-1.960376 1.960376 21.762335\n1.960376 -1.960376 21.762335\n1.960376 1.960376 -21.762335\nBa Tl Cu Hg O\n4 2 2 1 10\ndirect\n0.341963 0.341963 0.000000 Ba\n0.569095 0.569095 0.000000 Ba\n0.430905 0.430905 0.000000 Ba\n0.658037 0.658037 0.000000 Ba\n0.223907 0.223907 0.000000 Tl\n0.776093 0.776093 0.000000 Tl\n0.113925 0.113925 0.000000 Cu\n0.886075 0.886075 0.000000 Cu\n0.000000 0.000000 0.000000 Hg\n0.386701 0.886701 0.500000 O\n0.953698 0.953698 0.000000 O\n0.728421 0.728421 0.000000 O\n0.046302 0.046302 0.000000 O\n0.822686 0.822686 0.000000 O\n0.613299 0.113299 0.500000 O\n0.886701 0.386701 0.500000 O\n0.271579 0.271579 0.000000 O\n0.177314 0.177314 0.000000 O\n0.113299 0.613299 0.500000 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Tl",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ba-Cu-Hg-O-Tl",
"density": 7.176261271187357,
"density_atomic": 0.05679490327658644,
"volume": 334.5370606139002,
"volume_molar": 10.603311939229258,
"formula_full": "Ba4 Tl2 Cu2 Hg1 O10",
"formula_reduced": "Ba4Tl2Cu2HgO10",
"formula_anonymous": "AB2C2D4E10",
"energy": -105.70104029000002,
"energy_per_atom": -5.563212646842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.83104029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.227000Z",
"spacegroup": 139
},
{
"id": "mp-772424",
"created_at": "2022-09-04T14:46:22.033088Z",
"structure_string": "Rb2 Li4 V4 B6 O18\n1.0\n5.123703 0.000000 0.000000\n0.000000 6.464238 0.000000\n0.000000 0.330716 13.115953\nRb Li V B O\n2 4 4 6 18\ndirect\n0.794628 0.000000 0.750000 Rb\n0.205372 0.000000 0.250000 Rb\n0.828577 0.503387 0.864330 Li\n0.828577 0.496613 0.635670 Li\n0.171423 0.503387 0.364330 Li\n0.171423 0.496613 0.135670 Li\n0.320192 0.763856 0.562398 V\n0.679808 0.763856 0.062398 V\n0.320192 0.236144 0.937602 V\n0.679808 0.236144 0.437602 V\n0.178620 0.801222 0.956762 B\n0.821380 0.801222 0.456762 B\n0.331150 0.500000 0.750000 B\n0.668850 0.500000 0.250000 B\n0.178620 0.198778 0.543238 B\n0.821380 0.198778 0.043238 B\n0.298296 0.951966 0.895941 O\n0.701704 0.951966 0.395941 O\n0.914881 0.758381 0.945109 O\n0.085119 0.758381 0.445109 O\n0.680743 0.693669 0.531557 O\n0.319257 0.693669 0.031557 O\n0.180734 0.595135 0.672022 O\n0.819266 0.595135 0.172022 O\n0.594729 0.500000 0.750000 O\n0.405271 0.500000 0.250000 O\n0.180734 0.404865 0.827978 O\n0.819266 0.404865 0.327978 O\n0.680743 0.306331 0.968443 O\n0.319257 0.306331 0.468443 O\n0.914881 0.241619 0.554891 O\n0.085119 0.241619 0.054891 O\n0.298296 0.048034 0.604059 O\n0.701704 0.048034 0.104059 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Rb",
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-Rb-V",
"density": 2.887216857394636,
"density_atomic": 0.07826683643295088,
"volume": 434.41132348727166,
"volume_molar": 7.694370993465425,
"formula_full": "Rb2 Li4 V4 B6 O18",
"formula_reduced": "RbLi2V2(BO3)3",
"formula_anonymous": "AB2C2D3E9",
"energy": -263.49447705,
"energy_per_atom": -7.749837560294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.32847705,
"band_gap": 2.1206,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9988106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.913000Z",
"spacegroup": 13
},
{
"id": "mp-754525",
"created_at": "2022-09-04T14:46:24.344327Z",
"structure_string": "Li8 Ti6 V6 Te4 O32\n1.0\n6.093749 0.093941 -0.000832\n0.164185 10.367972 -0.005827\n-0.001237 -0.005532 10.301282\nLi Ti V Te O\n8 6 6 4 32\ndirect\n0.994019 0.331456 0.906062 Li\n0.494055 0.831476 0.906098 Li\n0.006204 0.002002 0.985257 Li\n0.506102 0.502017 0.985322 Li\n0.002448 0.000916 0.495523 Li\n0.502502 0.500922 0.495658 Li\n0.505166 0.168392 0.395809 Li\n0.005298 0.668253 0.395919 Li\n0.264570 0.088300 0.733026 Ti\n0.764605 0.588262 0.733024 Ti\n0.764037 0.420325 0.220182 Ti\n0.264323 0.920337 0.220195 Ti\n0.012930 0.172023 0.219601 Ti\n0.513359 0.671963 0.219983 Ti\n0.746401 0.915445 0.208005 V\n0.002993 0.824266 0.716187 V\n0.237716 0.589320 0.716269 V\n0.246106 0.415435 0.207831 V\n0.503091 0.324230 0.716207 V\n0.737554 0.089458 0.716311 V\n0.005364 0.335056 0.512392 Te\n0.505319 0.835059 0.512470 Te\n0.517062 0.172406 0.996207 Te\n0.016986 0.672264 0.996238 Te\n0.773046 0.257550 0.320360 O\n0.273047 0.757585 0.320268 O\n0.988026 0.329388 0.108765 O\n0.488541 0.829491 0.108981 O\n0.002156 0.000664 0.311170 O\n0.502551 0.500755 0.311322 O\n0.010019 0.003364 0.802710 O\n0.510008 0.503324 0.802719 O\n0.213769 0.071158 0.108552 O\n0.713863 0.571227 0.108535 O\n0.258244 0.419524 0.600085 O\n0.758233 0.919515 0.600135 O\n0.475254 0.158477 0.607700 O\n0.975248 0.658481 0.607768 O\n0.718362 0.239538 0.856930 O\n0.218457 0.739474 0.856966 O\n0.751747 0.415786 0.602000 O\n0.251648 0.915814 0.602071 O\n0.999296 0.168004 0.602138 O\n0.499272 0.668006 0.602176 O\n0.994002 0.492411 0.312769 O\n0.493952 0.992567 0.312694 O\n0.235996 0.250714 0.312250 O\n0.736110 0.750655 0.312707 O\n0.258523 0.239107 0.833013 O\n0.758635 0.739036 0.833147 O\n0.487732 0.009899 0.833298 O\n0.987687 0.509780 0.833179 O\n0.507192 0.342347 0.095467 O\n0.007112 0.842249 0.095253 O\n0.766867 0.082438 0.095243 O\n0.266895 0.582385 0.095537 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-Ti-V",
"density": 4.263827564451163,
"density_atomic": 0.08606459813005556,
"volume": 650.6740427158705,
"volume_molar": 6.99723334663076,
"formula_full": "Li8 Ti6 V6 Te4 O32",
"formula_reduced": "Li4Ti3V3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -431.91693736,
"energy_per_atom": -7.712802452857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.73293736,
"band_gap": 0.6124999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.629000Z",
"spacegroup": 8
},
{
"id": "mp-1216035",
"created_at": "2022-09-04T14:46:23.367755Z",
"structure_string": "Zn1 Fe2 Cu6 Sn3 S12\n1.0\n-2.710961 2.710961 16.360676\n2.710961 -2.710961 16.360676\n2.710961 2.710961 -16.360676\nZn Fe Cu Sn S\n1 2 6 3 12\ndirect\n0.750000 0.250000 0.500000 Zn\n0.416710 0.916710 0.500000 Fe\n0.083290 0.583290 0.500000 Fe\n0.916664 0.416664 0.500000 Cu\n0.583336 0.083336 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.833426 0.833426 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.166574 0.166574 0.000000 Cu\n0.333459 0.333459 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.666541 0.666541 0.000000 Sn\n0.116216 0.112313 0.473719 S\n0.781429 0.778210 0.471213 S\n0.442165 0.450057 0.472484 S\n0.638595 0.642497 0.526281 S\n0.306997 0.310216 0.528787 S\n0.977573 0.969682 0.527516 S\n0.689784 0.218571 0.996781 S\n0.357503 0.883784 0.996097 S\n0.030318 0.557835 0.007892 S\n0.221790 0.693003 0.003219 S\n0.887687 0.361405 0.003903 S\n0.549943 0.022427 0.992108 S\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Zn",
"Fe",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-Fe-S-Sn-Zn",
"density": 4.485860324843103,
"density_atomic": 0.04990033561272262,
"volume": 480.95868906102,
"volume_molar": 12.068337188627227,
"formula_full": "Zn1 Fe2 Cu6 Sn3 S12",
"formula_reduced": "ZnFe2Cu6(SnS4)3",
"formula_anonymous": "AB2C3D6E12",
"energy": -119.35576291,
"energy_per_atom": -4.9731567879166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.31976291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9918682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.950000Z",
"spacegroup": 82
},
{
"id": "mp-1204593",
"created_at": "2022-09-04T14:46:21.614530Z",
"structure_string": "V4 Co4 H56 O32 F16\n1.0\n6.579248 0.126295 0.125200\n2.167315 11.300939 0.210685\n-0.162964 -0.105773 14.134630\nV Co H O F\n4 4 56 32 16\ndirect\n0.494458 0.235577 0.267380 V\n0.505542 0.764423 0.732620 V\n0.487056 0.733866 0.240638 V\n0.512944 0.266134 0.759362 V\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.606733 0.097816 0.062739 H\n0.393267 0.902184 0.937261 H\n0.599537 0.111829 0.951055 H\n0.400463 0.888171 0.048945 H\n0.042938 0.846914 0.853445 H\n0.957063 0.153086 0.146555 H\n0.808004 0.859561 0.887487 H\n0.191996 0.140439 0.112513 H\n0.824460 0.867176 0.127918 H\n0.175540 0.132824 0.872082 H\n0.052350 0.875866 0.166656 H\n0.947650 0.124134 0.833344 H\n0.671653 0.685005 0.043848 H\n0.328347 0.314995 0.956152 H\n0.616986 0.626277 0.946359 H\n0.383014 0.373723 0.053641 H\n0.773574 0.357957 0.912280 H\n0.226426 0.642043 0.087720 H\n0.926553 0.281041 0.988105 H\n0.073447 0.718959 0.011895 H\n0.060953 0.410194 0.181078 H\n0.939047 0.589806 0.818922 H\n0.890670 0.531158 0.184326 H\n0.109330 0.468842 0.815674 H\n0.806240 0.369208 0.382140 H\n0.193760 0.630792 0.617860 H\n0.043193 0.356243 0.347505 H\n0.956807 0.643757 0.652495 H\n0.603372 0.611821 0.450864 H\n0.396628 0.388179 0.549136 H\n0.600501 0.592640 0.562198 H\n0.399499 0.407360 0.437802 H\n0.823304 0.359967 0.620802 H\n0.176696 0.640033 0.379198 H\n0.050721 0.365011 0.661317 H\n0.949279 0.634989 0.338683 H\n0.901133 0.036686 0.685343 H\n0.098867 0.963314 0.314657 H\n0.076918 0.915677 0.683449 H\n0.923082 0.084323 0.316551 H\n0.741315 0.861614 0.545218 H\n0.258685 0.138386 0.454782 H\n0.922475 0.776774 0.491718 H\n0.077525 0.223226 0.508282 H\n0.625585 0.131411 0.450299 H\n0.374415 0.868589 0.549701 H\n0.668707 0.182690 0.552508 H\n0.331293 0.817310 0.447492 H\n0.546666 0.958970 0.304157 H\n0.453334 0.041030 0.695843 H\n0.702542 0.866441 0.364969 H\n0.297458 0.133559 0.635031 H\n0.677780 0.384620 0.135314 H\n0.322220 0.615380 0.864686 H\n0.479938 0.466427 0.178398 H\n0.520062 0.533573 0.821602 H\n0.683565 0.071120 0.003778 O\n0.316435 0.928880 0.996222 O\n0.949914 0.861036 0.909372 O\n0.050086 0.138964 0.090628 O\n0.958838 0.886335 0.111157 O\n0.041162 0.113666 0.888843 O\n0.718866 0.620497 0.998215 O\n0.281134 0.379503 0.001785 O\n0.849209 0.361063 0.972454 O\n0.150791 0.638937 0.027546 O\n0.947215 0.461389 0.144598 O\n0.052785 0.538611 0.855402 O\n0.948712 0.371775 0.403040 O\n0.051288 0.628225 0.596960 O\n0.684067 0.570052 0.503945 O\n0.315933 0.429948 0.496055 O\n0.963261 0.370979 0.603771 O\n0.036739 0.629021 0.396229 O\n0.994544 0.979944 0.643961 O\n0.005456 0.020056 0.356039 O\n0.829488 0.855578 0.487711 O\n0.170512 0.144422 0.512289 O\n0.715643 0.117898 0.506995 O\n0.284357 0.882102 0.493005 O\n0.629689 0.877369 0.303828 O\n0.370311 0.122631 0.696172 O\n0.534140 0.384487 0.155270 O\n0.465860 0.615513 0.844730 O\n0.383140 0.629886 0.189928 O\n0.616860 0.370114 0.810072 O\n0.463564 0.137757 0.352088 O\n0.536436 0.862243 0.647912 O\n0.439626 0.155357 0.153039 F\n0.560374 0.844643 0.846961 F\n0.790741 0.181473 0.240847 F\n0.209259 0.818527 0.759153 F\n0.562704 0.356096 0.351140 F\n0.437296 0.643904 0.648860 F\n0.212972 0.330365 0.260155 F\n0.787028 0.669635 0.739845 F\n0.771237 0.642627 0.256865 F\n0.228763 0.357373 0.743135 F\n0.424158 0.700339 0.374193 F\n0.575842 0.299661 0.625807 F\n0.240703 0.864103 0.243095 F\n0.759297 0.135897 0.756905 F\n0.579732 0.801013 0.122567 F\n0.420268 0.198987 0.877433 F\n",
"nsites": 112,
"nelements": 5,
"elements": [
"V",
"Co",
"H",
"O",
"F"
],
"chemical_system": "Co-F-H-O-V",
"density": 2.07985573997144,
"density_atomic": 0.10693056119807169,
"volume": 1047.408699113979,
"volume_molar": 5.631823767243634,
"formula_full": "V4 Co4 H56 O32 F16",
"formula_reduced": "VCoH14(O2F)4",
"formula_anonymous": "ABC4D8E14",
"energy": -625.25268909,
"energy_per_atom": -5.5826132954464285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.52468909,
"band_gap": 1.9759,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.104000Z",
"spacegroup": 2
},
{
"id": "mp-1517713",
"created_at": "2022-09-04T14:46:25.719127Z",
"structure_string": "Sr1 Tb1 Eu1 V1 O6\n1.0\n-0.000000 -4.175646 -4.175646\n4.175646 -0.000000 -4.175646\n4.175646 -4.175646 -0.000000\nSr Tb Eu V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 V\n0.731212 0.268788 0.268788 O\n0.268788 0.731212 0.731212 O\n0.731212 0.268788 0.731212 O\n0.268788 0.731212 0.268788 O\n0.731212 0.731212 0.268788 O\n0.268788 0.268788 0.731212 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Tb",
"Eu",
"V",
"O"
],
"chemical_system": "Eu-O-Sr-Tb-V",
"density": 6.220149723189166,
"density_atomic": 0.06867505005161376,
"volume": 145.61329030680503,
"volume_molar": 8.769037307543234,
"formula_full": "Sr1 Tb1 Eu1 V1 O6",
"formula_reduced": "SrTbEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -86.5676406,
"energy_per_atom": -8.65676406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.7456406,
"band_gap": 0.0586000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9751642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.596000Z",
"spacegroup": 216
},
{
"id": "mp-1196102",
"created_at": "2022-09-04T14:46:25.806627Z",
"structure_string": "Fe2 Ge6 H8 Pb2 O20\n1.0\n-4.720762 0.000000 -2.783244\n4.785813 0.000000 -3.647765\n0.000000 -13.750376 0.000000\nFe Ge H Pb O\n2 6 8 2 20\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.002026 0.963044 0.629085 Ge\n0.997974 0.036956 0.129085 Ge\n0.997974 0.036956 0.370915 Ge\n0.002026 0.963044 0.870915 Ge\n0.540231 0.637044 0.565334 H\n0.459769 0.362956 0.065334 H\n0.459769 0.362956 0.434666 H\n0.540231 0.637044 0.934666 H\n0.652322 0.349964 0.309555 H\n0.347678 0.650036 0.809555 H\n0.347678 0.650036 0.690445 H\n0.652322 0.349964 0.190445 H\n0.323309 0.647005 0.250000 Pb\n0.676691 0.352995 0.750000 Pb\n0.067903 0.967947 0.250000 O\n0.932097 0.032053 0.750000 O\n0.347241 0.100226 0.611293 O\n0.652759 0.899774 0.111293 O\n0.652759 0.899774 0.388707 O\n0.347241 0.100226 0.888707 O\n0.854378 0.649118 0.886993 O\n0.145622 0.350882 0.386993 O\n0.145622 0.350882 0.113007 O\n0.854378 0.649118 0.613007 O\n0.841218 0.125778 0.562318 O\n0.158782 0.874222 0.062318 O\n0.158782 0.874222 0.437682 O\n0.841218 0.125778 0.937682 O\n0.389654 0.690202 0.557637 O\n0.610346 0.309798 0.057637 O\n0.610346 0.309798 0.442363 O\n0.389654 0.690202 0.942363 O\n0.673935 0.448756 0.250000 O\n0.326065 0.551244 0.750000 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Fe",
"Ge",
"H",
"Pb",
"O"
],
"chemical_system": "Fe-Ge-H-O-Pb",
"density": 5.100872755293272,
"density_atomic": 0.09048893988728964,
"volume": 419.940824230361,
"volume_molar": 6.655112511541191,
"formula_full": "Fe2 Ge6 H8 Pb2 O20",
"formula_reduced": "FeGe3H4PbO10",
"formula_anonymous": "ABC3D4E10",
"energy": -244.68073079,
"energy_per_atom": -6.438966599736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.42873079000003,
"band_gap": 2.9159999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.978000Z",
"spacegroup": 11
}
]
}