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=39",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=37",
"results": [
{
"id": "mp-556201",
"created_at": "2022-09-04T14:40:20.392089Z",
"structure_string": "Ag2 Sb2 C4 N4 Cl4 F12\n1.0\n8.885760 0.000000 0.000000\n0.000000 7.811020 0.000000\n0.000000 5.410861 9.242905\nAg Sb C N Cl F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.169574 0.609151 0.539950 C\n0.830426 0.390849 0.460050 C\n0.169574 0.390849 0.960050 C\n0.830426 0.609151 0.039950 C\n0.092863 0.268462 0.961480 N\n0.907137 0.268462 0.461480 N\n0.092863 0.731538 0.538520 N\n0.907137 0.731538 0.038520 N\n0.269315 0.562950 0.956798 Cl\n0.269315 0.437050 0.543202 Cl\n0.730685 0.437050 0.043202 Cl\n0.730685 0.562950 0.456798 Cl\n0.438766 0.858449 0.405725 F\n0.561234 0.858449 0.905725 F\n0.297298 0.899077 0.013761 F\n0.561234 0.141551 0.594275 F\n0.549892 0.769343 0.180577 F\n0.549892 0.230657 0.319423 F\n0.438766 0.141551 0.094275 F\n0.297298 0.100923 0.486239 F\n0.702702 0.100923 0.986239 F\n0.450108 0.230657 0.819423 F\n0.450108 0.769343 0.680577 F\n0.702702 0.899077 0.513761 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"C",
"N",
"Cl",
"F"
],
"chemical_system": "Ag-C-Cl-F-N-Sb",
"density": 2.415323109677272,
"density_atomic": 0.04364627787014711,
"volume": 641.5209123514115,
"volume_molar": 13.797604409513653,
"formula_full": "Ag2 Sb2 C4 N4 Cl4 F12",
"formula_reduced": "AgSbC2N2(ClF3)2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -153.17382623999998,
"energy_per_atom": -5.470493794285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.72982624,
"band_gap": 4.2664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.492000Z",
"spacegroup": 13
},
{
"id": "mp-1176411",
"created_at": "2022-09-04T14:40:24.114728Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.749277 0.000000 0.000000\n-0.109193 8.794776 0.000000\n-0.025424 -0.445649 10.270707\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.252679 0.085517 0.619323 Na\n0.001106 0.258796 0.367444 Na\n0.002925 0.264744 0.879196 Na\n0.497571 0.264354 0.874008 Na\n0.503655 0.741671 0.125697 Na\n0.997820 0.740207 0.126445 Na\n0.505395 0.737449 0.625624 Na\n0.993411 0.737338 0.628222 Na\n0.262891 0.091941 0.123057 Li\n0.470342 0.283412 0.377527 Li\n0.738143 0.903064 0.378181 Li\n0.749372 0.900610 0.879316 Li\n0.745180 0.352206 0.114064 Fe\n0.745136 0.348323 0.602575 Fe\n0.249793 0.652057 0.385042 Fe\n0.253437 0.651852 0.890908 Fe\n0.254525 0.402897 0.145789 P\n0.247337 0.415028 0.637892 P\n0.745493 0.590857 0.352342 P\n0.751557 0.590288 0.857492 P\n0.747886 0.048583 0.141410 C\n0.749720 0.050163 0.642944 C\n0.260748 0.948628 0.355785 C\n0.250755 0.950109 0.867548 C\n0.276328 0.093431 0.338831 O\n0.245112 0.093172 0.846820 O\n0.748826 0.073945 0.017761 O\n0.752871 0.077860 0.519679 O\n0.741008 0.163036 0.226733 O\n0.743267 0.163900 0.729173 O\n0.066001 0.303799 0.116336 O\n0.430045 0.301790 0.099256 O\n0.059318 0.318215 0.598935 O\n0.428903 0.318948 0.589172 O\n0.274267 0.434300 0.297084 O\n0.729046 0.431828 0.411811 O\n0.255521 0.437809 0.789224 O\n0.752083 0.437913 0.927090 O\n0.249828 0.557278 0.079560 O\n0.748955 0.567109 0.201239 O\n0.246828 0.571819 0.576690 O\n0.749165 0.558880 0.707464 O\n0.568718 0.695661 0.391700 O\n0.933565 0.682705 0.397595 O\n0.569519 0.690663 0.896579 O\n0.936464 0.691485 0.895470 O\n0.249406 0.853479 0.255531 O\n0.252905 0.851005 0.768722 O\n0.254957 0.892571 0.470910 O\n0.254722 0.901547 0.985342 O\n0.753230 0.912636 0.184002 O\n0.752263 0.913123 0.683459 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8735070504186933,
"density_atomic": 0.0852944883756449,
"volume": 609.6525225755166,
"volume_molar": 7.060410203151613,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.48227187,
"energy_per_atom": -7.086197535961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.22227187,
"band_gap": 3.8533,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.673000Z",
"spacegroup": 1
},
{
"id": "mp-802127",
"created_at": "2022-09-04T14:40:29.000725Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.223928 0.000000 0.000000\n-0.941923 5.261605 0.000000\n-1.726507 -2.960614 6.503697\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.622300 0.256233 0.152279 Li\n0.004111 0.008581 0.996516 Mn\n0.493450 0.492823 0.504622 V\n0.087763 0.410586 0.231405 P\n0.900202 0.583838 0.773438 P\n0.301274 0.596175 0.342771 H\n0.691085 0.374374 0.662231 H\n0.423918 0.257191 0.718533 O\n0.902440 0.429946 0.380763 O\n0.075609 0.011545 0.646685 O\n0.562033 0.675503 0.071394 O\n0.970039 0.517025 0.135396 O\n0.982515 0.459112 0.886083 O\n0.431905 0.312597 0.930878 O\n0.945498 0.995641 0.346465 O\n0.108277 0.577118 0.618486 O\n0.571068 0.768078 0.277526 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1283621399873107,
"density_atomic": 0.09509839723801856,
"volume": 178.76221359915536,
"volume_molar": 6.332536546254706,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -71.70679466,
"energy_per_atom": -4.218046744705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.37079466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7147768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.512000Z",
"spacegroup": 1
},
{
"id": "mp-1234744",
"created_at": "2022-09-04T14:40:19.790678Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.790326 0.042575 -0.034290\n4.332208 -7.455635 0.000518\n4.384782 -2.465441 -7.054365\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.750920 0.750509 0.744891 Mg\n0.115469 0.627278 0.631964 Mn\n0.385902 0.867715 0.872236 Mn\n0.948957 0.347173 0.354649 Mn\n0.557629 0.149125 0.149367 V\n0.980118 0.006834 0.005000 Cr\n0.520250 0.491810 0.492648 Cr\n0.252767 0.250002 0.544285 P\n0.249537 0.960785 0.248701 P\n0.247731 0.540124 0.961372 P\n0.744469 0.451683 0.051536 P\n0.748562 0.052382 0.749333 P\n0.756784 0.747069 0.443351 P\n0.075478 0.092107 0.357644 O\n0.076082 0.474365 0.091588 O\n0.086365 0.355283 0.479463 O\n0.189186 0.110184 0.753724 O\n0.425618 0.144370 0.410962 O\n0.320151 0.386098 0.550280 O\n0.184956 0.950643 0.114941 O\n0.313620 0.753818 0.387975 O\n0.578356 0.614919 0.993746 O\n0.316394 0.545734 0.751712 O\n0.770069 0.249722 0.068562 O\n0.579565 0.001095 0.804539 O\n0.413167 0.034569 0.143893 O\n0.181328 0.751562 0.952569 O\n0.714905 0.433440 0.251931 O\n0.411934 0.411684 0.032152 O\n0.728829 0.252109 0.588939 O\n0.768096 0.073864 0.907643 O\n0.739446 0.584366 0.424141 O\n0.583146 0.801093 0.609870 O\n0.775095 0.906397 0.243597 O\n0.923254 0.698329 0.492869 O\n0.916647 0.502344 0.887267 O\n0.919211 0.886562 0.693516 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.2784428451547414,
"density_atomic": 0.07993382434705798,
"volume": 462.8828947224244,
"volume_molar": 7.533907965985678,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -301.04468858,
"energy_per_atom": -8.136342934594595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.85468858,
"band_gap": 0.2705000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.371000Z",
"spacegroup": 1
},
{
"id": "mp-1208461",
"created_at": "2022-09-04T14:40:19.875113Z",
"structure_string": "U1 Cr4 H48 C14 N30 O22\n1.0\n6.756452 -0.048546 -0.810246\n-0.576407 10.880351 -0.699678\n-0.064699 -0.014356 16.890638\nU Cr H C N O\n1 4 48 14 30 22\ndirect\n0.000000 0.500000 0.000000 U\n0.943066 0.216972 0.114302 Cr\n0.056934 0.783028 0.885698 Cr\n0.102365 0.647346 0.211544 Cr\n0.897635 0.352654 0.788456 Cr\n0.640232 0.498039 0.172000 H\n0.359768 0.501961 0.828000 H\n0.649606 0.054791 0.292189 H\n0.350394 0.945209 0.707811 H\n0.328834 0.933676 0.109948 H\n0.671166 0.066324 0.890052 H\n0.219582 0.473223 0.445919 H\n0.780418 0.526777 0.554081 H\n0.277389 0.218692 0.740600 H\n0.722611 0.781308 0.259400 H\n0.529480 0.035503 0.097499 H\n0.470520 0.964497 0.902501 H\n0.275221 0.377983 0.572544 H\n0.724779 0.622017 0.427456 H\n0.105832 0.055197 0.220390 H\n0.894168 0.944803 0.779610 H\n0.179534 0.449048 0.341707 H\n0.820466 0.550952 0.658293 H\n0.170723 0.038929 0.932294 H\n0.829277 0.961071 0.067706 H\n0.716236 0.014776 0.446237 H\n0.283764 0.985224 0.553763 H\n0.575644 0.666163 0.052813 H\n0.424356 0.333837 0.947187 H\n0.760783 0.153650 0.566914 H\n0.239217 0.846350 0.433086 H\n0.414248 0.454724 0.171372 H\n0.585752 0.545276 0.828628 H\n0.230764 0.691484 0.394780 H\n0.769236 0.308516 0.605220 H\n0.310018 0.133649 0.601880 H\n0.689982 0.866351 0.398120 H\n0.120814 0.248273 0.281149 H\n0.879186 0.751727 0.718851 H\n0.625614 0.379012 0.276095 H\n0.374386 0.620988 0.723905 H\n0.500282 0.187977 0.740459 H\n0.499718 0.812023 0.259541 H\n0.309802 0.421581 0.676059 H\n0.690198 0.578419 0.323941 H\n0.642976 0.172760 0.226802 H\n0.357024 0.827240 0.773198 H\n0.143615 0.925792 0.272706 H\n0.856385 0.074208 0.727294 H\n0.163514 0.193758 0.963657 H\n0.836486 0.806242 0.036343 H\n0.355258 0.718628 0.081444 H\n0.644742 0.281372 0.918556 H\n0.168810 0.089020 0.343220 C\n0.831190 0.910980 0.656780 C\n0.297631 0.563902 0.602689 C\n0.702369 0.436098 0.397311 C\n0.673801 0.227530 0.347729 C\n0.326199 0.772470 0.652271 C\n0.241178 0.124245 0.478729 C\n0.758822 0.875755 0.521271 C\n0.198396 0.291552 0.405048 C\n0.801604 0.708448 0.594952 C\n0.730083 0.280861 0.482378 C\n0.269917 0.719139 0.517622 C\n0.575006 0.853103 0.075807 C\n0.424994 0.146897 0.924193 C\n0.497433 0.737457 0.071735 N\n0.502567 0.262543 0.928265 N\n0.127679 0.018696 0.275078 N\n0.872321 0.981304 0.724922 N\n0.236128 0.248805 0.477321 N\n0.763872 0.751195 0.522679 N\n0.209444 0.041509 0.413541 N\n0.790556 0.958491 0.586459 N\n0.529605 0.052569 0.901938 N\n0.470395 0.947431 0.098062 N\n0.281148 0.078705 0.549641 N\n0.718852 0.921295 0.450359 N\n0.190125 0.411216 0.396268 N\n0.809875 0.588784 0.603732 N\n0.243361 0.754622 0.443001 N\n0.756639 0.245378 0.556999 N\n0.706129 0.190674 0.421621 N\n0.293871 0.809326 0.578379 N\n0.166018 0.213644 0.337249 N\n0.833982 0.786356 0.662751 N\n0.295200 0.445994 0.618543 N\n0.704800 0.554006 0.381457 N\n0.241057 0.124636 0.941540 N\n0.758943 0.875364 0.058460 N\n0.268820 0.596701 0.527640 N\n0.731180 0.403299 0.472360 N\n0.641971 0.146140 0.284012 N\n0.358029 0.853860 0.715988 N\n0.668957 0.349608 0.333658 N\n0.331043 0.650392 0.666342 N\n0.146449 0.568369 0.123824 O\n0.853551 0.431631 0.876176 O\n0.755230 0.528031 0.030858 O\n0.244770 0.471969 0.969142 O\n0.703671 0.183645 0.114865 O\n0.296329 0.816355 0.885135 O\n0.217364 0.584151 0.288700 O\n0.782636 0.415849 0.711300 O\n0.033145 0.295457 0.198961 O\n0.966855 0.704543 0.801040 O\n0.200143 0.789418 0.212126 O\n0.799857 0.210582 0.787874 O\n0.549339 0.442061 0.194992 O\n0.450661 0.557939 0.805008 O\n0.365444 0.164573 0.714108 O\n0.634556 0.835427 0.285892 O\n0.137236 0.351212 0.780489 O\n0.862764 0.648788 0.219511 O\n0.989377 0.301855 0.034995 O\n0.010623 0.698145 0.965005 O\n0.052136 0.085520 0.108182 O\n0.947864 0.914480 0.891818 O\n",
"nsites": 119,
"nelements": 6,
"elements": [
"U",
"Cr",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-O-U",
"density": 1.9204547171779776,
"density_atomic": 0.09592485277210744,
"volume": 1240.5544190170729,
"volume_molar": 6.277977589714987,
"formula_full": "U1 Cr4 H48 C14 N30 O22",
"formula_reduced": "UCr4H48C14(N15O11)2",
"formula_anonymous": "AB4C14D22E30F48",
"energy": -797.15042196,
"energy_per_atom": -6.698743041680673,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -763.21042196,
"band_gap": 2.3131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.972000Z",
"spacegroup": 2
},
{
"id": "mp-1200002",
"created_at": "2022-09-04T14:39:25.523477Z",
"structure_string": "U4 P8 H32 C8 N4 O32\n1.0\n8.862883 0.000000 0.000000\n0.000000 12.028528 0.000000\n-7.851477 0.000000 10.172759\nU P H C N O\n4 8 32 8 4 32\ndirect\n0.063554 0.363702 0.727196 U\n0.063554 0.136298 0.227196 U\n0.936446 0.636298 0.272804 U\n0.936446 0.863702 0.772804 U\n0.947348 0.633571 0.580006 P\n0.947348 0.866429 0.080006 P\n0.052652 0.366429 0.419994 P\n0.052652 0.133571 0.919994 P\n0.173159 0.605128 0.950312 P\n0.173159 0.894872 0.450312 P\n0.826841 0.394872 0.049688 P\n0.826841 0.105128 0.549688 P\n0.600147 0.487830 0.698496 H\n0.600147 0.012170 0.198496 H\n0.399853 0.512170 0.301504 H\n0.399853 0.987830 0.801504 H\n0.536244 0.617197 0.623159 H\n0.536244 0.882803 0.123159 H\n0.463756 0.382803 0.376841 H\n0.463756 0.117197 0.876841 H\n0.364862 0.549859 0.634713 H\n0.364862 0.950141 0.134713 H\n0.635138 0.450141 0.365287 H\n0.635138 0.049859 0.865287 H\n0.470231 0.759391 0.768451 H\n0.470231 0.740609 0.268451 H\n0.529769 0.240609 0.231549 H\n0.529769 0.259391 0.731549 H\n0.611589 0.711163 0.937406 H\n0.611589 0.788837 0.437406 H\n0.388411 0.288837 0.062594 H\n0.388411 0.211163 0.562594 H\n0.378816 0.648074 0.799792 H\n0.378816 0.851926 0.299792 H\n0.621184 0.351926 0.200208 H\n0.621184 0.148074 0.700208 H\n0.772583 0.590988 0.543587 H\n0.772583 0.909012 0.043587 H\n0.227417 0.409012 0.456413 H\n0.227417 0.090988 0.956413 H\n0.317703 0.646222 0.945454 H\n0.317703 0.853778 0.445454 H\n0.682297 0.353778 0.054546 H\n0.682297 0.146222 0.554546 H\n0.518268 0.562624 0.685916 C\n0.518268 0.937376 0.185916 C\n0.481732 0.437376 0.314084 C\n0.481732 0.062624 0.814084 C\n0.519108 0.683635 0.834703 C\n0.519108 0.816365 0.334703 C\n0.480892 0.316365 0.165297 C\n0.480892 0.183635 0.665297 C\n0.616061 0.619778 0.804095 N\n0.616061 0.880222 0.304095 N\n0.383939 0.380222 0.195905 N\n0.383939 0.119778 0.695905 N\n0.023548 0.246936 0.855662 O\n0.023548 0.253064 0.355662 O\n0.976452 0.753064 0.144338 O\n0.976452 0.746936 0.644338 O\n0.103302 0.549873 0.678289 O\n0.103302 0.950127 0.178289 O\n0.896698 0.450127 0.321711 O\n0.896698 0.049873 0.821711 O\n0.000197 0.182535 0.638519 O\n0.000197 0.317465 0.138519 O\n0.999803 0.817465 0.361481 O\n0.999803 0.682535 0.861481 O\n0.123399 0.486831 0.892615 O\n0.123399 0.013169 0.392615 O\n0.876601 0.513169 0.107385 O\n0.876601 0.986831 0.607385 O\n0.317196 0.332209 0.832242 O\n0.317196 0.167791 0.332242 O\n0.682804 0.667791 0.167758 O\n0.682804 0.832209 0.667758 O\n0.808815 0.392386 0.622566 O\n0.808815 0.107614 0.122566 O\n0.191185 0.607614 0.377434 O\n0.191185 0.892386 0.877434 O\n0.068084 0.358203 0.544781 O\n0.068084 0.141797 0.044781 O\n0.931916 0.641797 0.455219 O\n0.931916 0.858203 0.955219 O\n0.244549 0.606590 0.092628 O\n0.244549 0.893410 0.592628 O\n0.755451 0.393410 0.907372 O\n0.755451 0.106590 0.407372 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"U",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-U",
"density": 2.9034819230965585,
"density_atomic": 0.0811440007756856,
"volume": 1084.4917573545222,
"volume_molar": 7.421547745282611,
"formula_full": "U4 P8 H32 C8 N4 O32",
"formula_reduced": "UP2H8C2NO8",
"formula_anonymous": "ABC2D2E8F8",
"energy": -577.3943200799999,
"energy_per_atom": -6.5612990918181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.96632008,
"band_gap": 0.0402,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.4954522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.435000Z",
"spacegroup": 14
},
{
"id": "mp-1234370",
"created_at": "2022-09-04T14:40:20.397822Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.075697 -0.000478 -0.000309\n-3.038263 5.261088 0.000046\n-0.000804 -0.000320 15.221761\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333443 0.666657 0.353011 Ba\n0.333213 0.666726 0.795930 Ba\n0.666557 0.333343 0.646989 Ba\n0.666645 0.333327 0.933812 Ba\n0.333355 0.666673 0.066188 Ba\n0.666787 0.333274 0.204070 Ba\n0.000000 -0.000000 0.500000 Ca\n0.000071 0.000001 0.818208 Nb\n-0.000071 0.999999 0.181792 Nb\n0.000000 -0.000000 0.000000 Ir\n0.666602 0.333945 0.429970 Cl\n0.333398 0.666055 0.570030 Cl\n0.154551 0.309176 0.916674 O\n0.320647 0.160333 0.758815 O\n0.160371 0.320709 0.241189 O\n0.839629 0.679291 0.758811 O\n0.839679 0.160331 0.758789 O\n0.845449 0.690824 0.083326 O\n0.160321 0.839669 0.241211 O\n0.309147 0.154544 0.083318 O\n0.845448 0.154571 0.083358 O\n0.690853 0.845456 0.916682 O\n0.679353 0.839667 0.241185 O\n0.154552 0.845429 0.916642 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 5.136410041792236,
"density_atomic": 0.049328101764634605,
"volume": 486.53808156888397,
"volume_molar": 12.208336717950754,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -171.1206027,
"energy_per_atom": -7.1300251125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.6486027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.429000Z",
"spacegroup": 164
},
{
"id": "mp-1221274",
"created_at": "2022-09-04T14:40:20.872408Z",
"structure_string": "Na4 Ca7 Mn1 Si12 H4 O36\n1.0\n7.067633 0.000000 0.000000\n-1.740104 7.857072 0.000000\n-0.178039 -1.310601 14.090460\nNa Ca Mn Si H O\n4 7 1 12 4 36\ndirect\n0.251009 0.551988 0.170402 Na\n0.252727 0.551030 0.671093 Na\n0.747212 0.448970 0.328935 Na\n0.747206 0.448884 0.829085 Na\n0.595023 0.853030 0.071797 Ca\n0.593842 0.852795 0.571815 Ca\n0.406187 0.147307 0.428089 Ca\n0.405099 0.146250 0.928902 Ca\n0.084381 0.848356 0.570104 Ca\n0.915705 0.151472 0.429766 Ca\n0.916360 0.150610 0.930575 Ca\n0.084471 0.846204 0.071127 Mn\n0.955720 0.210700 0.173325 Si\n0.954036 0.213164 0.673666 Si\n0.045802 0.787378 0.324302 Si\n0.045610 0.786475 0.827736 Si\n0.402901 0.219452 0.167751 Si\n0.403602 0.219877 0.668363 Si\n0.596182 0.780076 0.331730 Si\n0.596287 0.780340 0.832043 Si\n0.740553 0.452364 0.072470 Si\n0.737267 0.450583 0.572407 Si\n0.262535 0.549755 0.427318 Si\n0.260234 0.551324 0.928344 Si\n0.647578 0.169708 0.266198 H\n0.647545 0.169617 0.766501 H\n0.352435 0.830652 0.232465 H\n0.352217 0.830442 0.733825 H\n0.799651 0.656742 0.063671 O\n0.789905 0.653494 0.562975 O\n0.209863 0.346858 0.436951 O\n0.210630 0.348303 0.937951 O\n0.284774 0.675975 0.027465 O\n0.292644 0.670552 0.527105 O\n0.707137 0.329438 0.472777 O\n0.707670 0.330601 0.973009 O\n0.193358 0.265059 0.194432 O\n0.192423 0.263497 0.694013 O\n0.806989 0.736310 0.305773 O\n0.807375 0.736712 0.806173 O\n0.534607 0.401670 0.133682 O\n0.533548 0.401522 0.634486 O\n0.466643 0.598488 0.365582 O\n0.465924 0.599746 0.867105 O\n0.909344 0.392904 0.139189 O\n0.909253 0.395717 0.639543 O\n0.091821 0.605513 0.359420 O\n0.089968 0.602646 0.859253 O\n0.845816 0.174812 0.271574 O\n0.846134 0.175497 0.772071 O\n0.150532 0.824428 0.224387 O\n0.153872 0.825808 0.729208 O\n0.383738 0.061281 0.086588 O\n0.388520 0.063740 0.586442 O\n0.611387 0.936314 0.413524 O\n0.611472 0.936774 0.913647 O\n0.902914 0.054478 0.089076 O\n0.896518 0.059534 0.588712 O\n0.104344 0.940154 0.409796 O\n0.102804 0.937088 0.914482 O\n0.501720 0.191278 0.269987 O\n0.501550 0.191213 0.770484 O\n0.497356 0.808694 0.229631 O\n0.498071 0.808355 0.729701 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-Na-O-Si",
"density": 2.8532729396681633,
"density_atomic": 0.08179374247302407,
"volume": 782.455944244237,
"volume_molar": 7.362593491777354,
"formula_full": "Na4 Ca7 Mn1 Si12 H4 O36",
"formula_reduced": "Na4Ca7MnSi12(HO9)4",
"formula_anonymous": "AB4C4D7E12F36",
"energy": -480.64748366,
"energy_per_atom": -7.5101169321875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.24748366,
"band_gap": 4.1341,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.056336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.632000Z",
"spacegroup": 1
},
{
"id": "mp-558954",
"created_at": "2022-09-04T14:40:22.498742Z",
"structure_string": "Na8 Sr8 Al8 P4 O16 F36\n1.0\n10.629112 0.000000 0.000000\n0.000000 5.338461 0.000000\n0.000000 5.006579 17.970745\nNa Sr Al P O F\n8 8 8 4 16 36\ndirect\n0.279844 0.498624 0.981153 Na\n0.742941 0.844580 0.131844 Na\n0.257059 0.155420 0.868156 Na\n0.720156 0.501376 0.018847 Na\n0.757059 0.844580 0.631844 Na\n0.779844 0.501376 0.518847 Na\n0.220156 0.498624 0.481153 Na\n0.242941 0.155420 0.368156 Na\n0.538826 0.675544 0.831563 Sr\n0.461174 0.324456 0.168437 Sr\n0.038826 0.324456 0.668437 Sr\n0.463390 0.357200 0.643031 Sr\n0.036610 0.357200 0.143031 Sr\n0.963390 0.642800 0.856969 Sr\n0.536610 0.642800 0.356969 Sr\n0.961174 0.675544 0.331563 Sr\n0.752955 0.214171 0.241015 Al\n0.500000 0.000000 0.000000 Al\n0.747045 0.214171 0.741015 Al\n0.000000 0.000000 0.500000 Al\n0.252955 0.785829 0.258985 Al\n0.247045 0.785829 0.758985 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.250393 0.873004 0.090530 P\n0.249607 0.873004 0.590530 P\n0.750393 0.126996 0.409470 P\n0.749607 0.126996 0.909470 P\n0.698377 0.054490 0.838989 O\n0.827141 0.976883 0.477920 O\n0.198377 0.945510 0.661011 O\n0.327141 0.023117 0.022080 O\n0.255708 0.576259 0.100866 O\n0.387023 0.977635 0.580296 O\n0.112977 0.977635 0.080296 O\n0.244292 0.576259 0.600866 O\n0.172859 0.023117 0.522080 O\n0.755708 0.423741 0.399134 O\n0.744292 0.423741 0.899134 O\n0.672859 0.976883 0.977920 O\n0.612977 0.022365 0.419704 O\n0.801623 0.054490 0.338989 O\n0.301623 0.945510 0.161011 O\n0.887023 0.022365 0.919704 O\n0.786392 0.356253 0.643316 F\n0.966034 0.752764 0.588427 F\n0.135373 0.039943 0.260327 F\n0.286392 0.643747 0.856684 F\n0.635373 0.960057 0.239673 F\n0.130861 0.526305 0.767609 F\n0.369139 0.526305 0.267609 F\n0.124376 0.981476 0.788907 F\n0.375624 0.981476 0.288907 F\n0.033966 0.247236 0.411573 F\n0.624376 0.018524 0.711093 F\n0.533966 0.752764 0.088427 F\n0.091288 0.271001 0.938745 F\n0.713608 0.356253 0.143316 F\n0.124911 0.593142 0.236289 F\n0.466149 0.751443 0.951976 F\n0.408712 0.271001 0.438745 F\n0.213608 0.643747 0.356684 F\n0.591288 0.728999 0.561255 F\n0.875089 0.406858 0.763711 F\n0.630861 0.473695 0.732391 F\n0.966149 0.248557 0.548024 F\n0.910229 0.229754 0.037051 F\n0.089771 0.770246 0.962949 F\n0.624911 0.406858 0.263711 F\n0.033851 0.751443 0.451976 F\n0.875624 0.018524 0.211093 F\n0.908712 0.728999 0.061255 F\n0.375089 0.593142 0.736289 F\n0.869139 0.473695 0.232391 F\n0.364627 0.039943 0.760327 F\n0.466034 0.247236 0.911573 F\n0.533851 0.248557 0.048024 F\n0.589771 0.229754 0.537051 F\n0.410229 0.770246 0.462949 F\n0.864627 0.960057 0.739673 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Sr",
"Al",
"P",
"O",
"F"
],
"chemical_system": "Al-F-Na-O-P-Sr",
"density": 3.524838886357103,
"density_atomic": 0.0784532334354135,
"volume": 1019.715778392485,
"volume_molar": 7.67608994084064,
"formula_full": "Na8 Sr8 Al8 P4 O16 F36",
"formula_reduced": "Na2Sr2Al2PO4F9",
"formula_anonymous": "AB2C2D2E4F9",
"energy": -512.29413453,
"energy_per_atom": -6.403676681624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.67013453,
"band_gap": 5.7904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.150000Z",
"spacegroup": 14
},
{
"id": "mp-1212771",
"created_at": "2022-09-04T14:40:52.751676Z",
"structure_string": "La2 H46 C8 N12 Cl8 O20\n1.0\n0.000203 -6.901308 0.000092\n-8.868127 3.450862 -0.000247\n-0.000399 0.000329 -16.964309\nLa H C N Cl O\n2 46 8 12 8 20\ndirect\n0.733745 0.000010 0.852146 La\n0.266278 0.999991 0.352156 La\n0.805158 0.647905 0.548710 H\n0.194831 0.352059 0.048702 H\n0.842761 0.647920 0.048707 H\n0.157239 0.352080 0.548702 H\n0.531802 0.407427 0.753339 H\n0.468203 0.592581 0.253333 H\n0.875597 0.407406 0.253363 H\n0.124396 0.592603 0.753339 H\n0.246800 0.201991 0.629200 H\n0.753202 0.798014 0.129188 H\n0.955119 0.201978 0.129182 H\n0.044867 0.798034 0.629189 H\n0.614888 0.458242 0.877453 H\n0.385121 0.541750 0.377444 H\n0.843348 0.458262 0.377455 H\n0.156658 0.541751 0.877450 H\n0.866629 0.908253 0.486703 H\n0.133294 0.091761 0.986701 H\n0.041507 0.908213 0.986669 H\n0.958551 0.091799 0.486677 H\n0.848152 0.803234 0.676071 H\n0.151843 0.196758 0.176065 H\n0.955119 0.803223 0.176084 H\n0.044894 0.196793 0.676090 H\n0.725408 0.470389 0.003617 H\n0.274592 0.529600 0.503606 H\n0.744976 0.470384 0.503610 H\n0.255014 0.529588 0.003604 H\n0.527764 0.550702 0.689070 H\n0.472232 0.449313 0.189066 H\n0.022946 0.550686 0.189067 H\n0.977049 0.449334 0.689064 H\n0.216453 0.087478 0.819097 H\n0.783579 0.912510 0.319099 H\n0.871065 0.087428 0.319081 H\n0.128968 0.912571 0.819086 H\n0.449074 0.089482 0.527060 H\n0.550914 0.910514 0.027069 H\n0.640398 0.089452 0.027062 H\n0.359574 0.910535 0.527060 H\n0.505154 0.909831 0.686921 H\n0.494821 0.090178 0.186925 H\n0.404672 0.909858 0.186933 H\n0.595296 0.090137 0.686924 H\n0.909786 0.000060 0.569153 H\n0.090194 0.999904 0.069148 H\n0.648123 0.626549 0.796357 C\n0.351876 0.373440 0.296351 C\n0.978442 0.626552 0.296349 C\n0.021572 0.373475 0.796351 C\n0.770562 0.660901 0.934589 C\n0.229441 0.339087 0.434581 C\n0.890357 0.660913 0.434587 C\n0.109639 0.339059 0.934575 C\n0.668285 0.574927 0.871084 N\n0.331718 0.425070 0.371087 N\n0.906637 0.574934 0.371087 N\n0.093371 0.425076 0.871076 N\n0.790607 0.585135 0.998268 N\n0.209394 0.414874 0.498265 N\n0.794506 0.585124 0.498268 N\n0.205499 0.414865 0.998265 N\n0.553058 0.517927 0.743825 N\n0.446919 0.482073 0.243826 N\n0.964855 0.517902 0.243826 N\n0.035106 0.482120 0.743816 N\n0.523570 0.224066 0.866763 Cl\n0.476459 0.775918 0.366784 Cl\n0.700516 0.224049 0.366760 Cl\n0.299525 0.775963 0.866767 Cl\n0.589880 0.266920 0.611640 Cl\n0.410127 0.733072 0.111648 Cl\n0.677041 0.266930 0.111616 Cl\n0.322972 0.733073 0.611627 Cl\n0.854447 0.000050 0.514462 O\n0.145550 0.999967 0.014461 O\n0.594702 0.999985 0.716827 O\n0.405244 0.000014 0.216823 O\n0.100795 0.194485 0.622960 O\n0.899212 0.805523 0.122950 O\n0.093613 0.194457 0.122938 O\n0.906379 0.805558 0.622944 O\n0.637682 0.999980 0.996204 O\n0.362294 0.000012 0.496205 O\n0.910822 0.999962 0.306750 O\n0.089202 0.000031 0.806749 O\n0.711730 0.764007 0.777905 O\n0.288273 0.235998 0.277913 O\n0.052291 0.763972 0.277904 O\n0.947706 0.236030 0.777892 O\n0.842093 0.804329 0.932866 O\n0.157931 0.195662 0.432870 O\n0.962245 0.804340 0.432874 O\n0.037803 0.195673 0.932866 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"La",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-La-N-O",
"density": 1.9064004917241166,
"density_atomic": 0.09246485989638266,
"volume": 1038.232255016434,
"volume_molar": 6.512896647167898,
"formula_full": "La2 H46 C8 N12 Cl8 O20",
"formula_reduced": "LaH23C4N6(Cl2O5)2",
"formula_anonymous": "AB4C4D6E10F23",
"energy": -563.3153223200001,
"energy_per_atom": -5.867867940833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.33132232,
"band_gap": 4.2402,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.180000Z",
"spacegroup": 36
},
{
"id": "mp-24099",
"created_at": "2022-09-04T14:40:15.947963Z",
"structure_string": "K1 Cr1 H18 N6 Cl4 O8\n1.0\n9.463568 -3.568354 0.000000\n9.463568 3.568354 0.000000\n8.118076 0.000000 6.032338\nK Cr H N Cl O\n1 1 18 6 4 8\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.972850 0.202262 0.632917 H\n0.027150 0.367083 0.797738 H\n0.797738 0.027150 0.367083 H\n0.367083 0.797738 0.027150 H\n0.027150 0.797738 0.367083 H\n0.367083 0.027150 0.797738 H\n0.797738 0.367083 0.027150 H\n0.972850 0.632917 0.202262 H\n0.202262 0.972850 0.632917 H\n0.632917 0.202262 0.972850 H\n0.810350 0.810350 0.435946 H\n0.435946 0.810350 0.810350 H\n0.810350 0.435946 0.810350 H\n0.189650 0.564054 0.189650 H\n0.189650 0.189650 0.564054 H\n0.564054 0.189650 0.189650 H\n0.632917 0.972850 0.202262 H\n0.202262 0.632917 0.972850 H\n0.899168 0.327584 0.899168 N\n0.672416 0.100832 0.100832 N\n0.327584 0.899168 0.899168 N\n0.899168 0.899168 0.327584 N\n0.100832 0.672416 0.100832 N\n0.100832 0.100832 0.672416 N\n0.814860 0.814860 0.814860 Cl\n0.185140 0.185140 0.185140 Cl\n0.378148 0.378148 0.378148 Cl\n0.621852 0.621852 0.621852 Cl\n0.867352 0.867352 0.867352 O\n0.980114 0.314778 0.314778 O\n0.132648 0.132648 0.132648 O\n0.314778 0.314778 0.980114 O\n0.314778 0.980114 0.314778 O\n0.685222 0.019886 0.685222 O\n0.019886 0.685222 0.685222 O\n0.685222 0.685222 0.019886 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"K",
"Cr",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-K-N-O",
"density": 1.887430835983549,
"density_atomic": 0.09327066947349169,
"volume": 407.4163958992481,
"volume_molar": 6.456628642203049,
"formula_full": "K1 Cr1 H18 N6 Cl4 O8",
"formula_reduced": "KCrH18N6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -198.06580884,
"energy_per_atom": -5.212258127368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.94880884000003,
"band_gap": 3.819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0049617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.418000Z",
"spacegroup": 166
},
{
"id": "mp-699477",
"created_at": "2022-09-04T14:39:26.167902Z",
"structure_string": "Na4 H24 Ru4 N4 Cl16 O16\n1.0\n15.321118 0.000000 0.000000\n0.000000 8.324806 0.000000\n0.000000 6.534146 11.902289\nNa H Ru N Cl O\n4 24 4 4 16 16\ndirect\n0.101729 0.905225 0.884833 Na\n0.398271 0.905225 0.384833 Na\n0.898271 0.094775 0.115167 Na\n0.601729 0.094775 0.615167 Na\n0.310981 0.768191 0.719830 H\n0.189019 0.768191 0.219830 H\n0.689019 0.231809 0.280170 H\n0.810981 0.231809 0.780170 H\n0.699512 0.229153 0.902778 H\n0.800488 0.229153 0.402778 H\n0.300488 0.770847 0.097222 H\n0.199512 0.770847 0.597222 H\n0.703640 0.145324 0.895994 H\n0.796360 0.145324 0.395994 H\n0.296360 0.854676 0.104006 H\n0.203640 0.854676 0.604006 H\n0.965463 0.535836 0.793252 H\n0.534537 0.535836 0.293252 H\n0.034537 0.464164 0.206748 H\n0.465463 0.464164 0.706748 H\n0.746166 0.782609 0.784207 H\n0.753834 0.782609 0.284207 H\n0.253834 0.217391 0.215793 H\n0.246166 0.217391 0.715793 H\n0.500921 0.973751 0.983890 H\n0.999079 0.973751 0.483890 H\n0.499079 0.026249 0.016110 H\n0.000921 0.026249 0.516110 H\n0.886476 0.350829 0.701032 Ru\n0.613524 0.350829 0.201032 Ru\n0.113524 0.649171 0.298968 Ru\n0.386476 0.649171 0.798968 Ru\n0.968934 0.182487 0.697052 N\n0.531066 0.182487 0.197052 N\n0.031066 0.817513 0.302948 N\n0.468934 0.817513 0.802948 N\n0.937430 0.265694 0.892021 Cl\n0.562570 0.265694 0.392021 Cl\n0.062570 0.734306 0.107979 Cl\n0.437430 0.734306 0.607979 Cl\n0.765118 0.951861 0.717196 Cl\n0.734882 0.951861 0.217196 Cl\n0.234882 0.048139 0.282804 Cl\n0.265118 0.048139 0.782804 Cl\n0.796830 0.416732 0.550846 Cl\n0.703170 0.416732 0.050846 Cl\n0.203170 0.583268 0.449154 Cl\n0.296830 0.583268 0.949154 Cl\n0.959248 0.667532 0.687092 Cl\n0.540752 0.667532 0.187092 Cl\n0.040752 0.332468 0.312908 Cl\n0.459248 0.332468 0.812908 Cl\n0.149583 0.217953 0.915168 O\n0.350417 0.217953 0.415168 O\n0.850417 0.782047 0.084832 O\n0.649583 0.782047 0.584832 O\n0.013179 0.262776 0.608841 O\n0.486821 0.262776 0.108841 O\n0.986821 0.737224 0.391159 O\n0.513179 0.737224 0.891159 O\n0.125692 0.296664 0.968327 O\n0.374308 0.296664 0.468327 O\n0.874308 0.703336 0.031673 O\n0.625692 0.703336 0.531673 O\n0.515061 0.020854 0.272730 O\n0.984939 0.020854 0.772730 O\n0.484939 0.979146 0.727270 O\n0.015061 0.979146 0.227270 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Na",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-Na-O-Ru",
"density": 1.531042999115876,
"density_atomic": 0.04479338082909026,
"volume": 1518.0814384039218,
"volume_molar": 13.444264863546598,
"formula_full": "Na4 H24 Ru4 N4 Cl16 O16",
"formula_reduced": "NaH6RuN(ClO)4",
"formula_anonymous": "ABCD4E4F6",
"energy": -297.84346089,
"energy_per_atom": -4.380050895441177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.44346089,
"band_gap": 0.3978000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0128964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.350000Z",
"spacegroup": 14
}
]
}