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=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=6",
"results": [
{
"id": "mp-1195293",
"created_at": "2022-09-04T14:45:17.176450Z",
"structure_string": "Na4 Sb10 C4 S4 N4 O6 F18\n1.0\n7.150351 0.000000 0.000000\n1.187837 9.478702 0.000000\n2.982200 3.400534 12.895882\nNa Sb C S N O F\n4 10 4 4 4 6 18\ndirect\n0.878339 0.704291 0.459648 Na\n0.121661 0.295709 0.540352 Na\n0.335447 0.857106 0.585678 Na\n0.664553 0.142894 0.414322 Na\n0.561434 0.356869 0.614428 Sb\n0.438566 0.643131 0.385572 Sb\n0.236042 0.080094 0.798247 Sb\n0.763958 0.919906 0.201753 Sb\n0.704127 0.957281 0.724856 Sb\n0.295873 0.042719 0.275144 Sb\n0.451936 0.658387 0.857960 Sb\n0.548064 0.341613 0.142040 Sb\n0.959309 0.572520 0.736353 Sb\n0.040691 0.427480 0.263647 Sb\n0.743378 0.265424 0.871918 C\n0.256622 0.734576 0.128082 C\n0.958007 0.711114 0.955752 C\n0.041993 0.288886 0.044248 C\n0.753593 0.091933 0.922589 S\n0.246407 0.908067 0.077411 S\n0.752187 0.702089 0.034695 S\n0.247813 0.297911 0.965305 S\n0.731994 0.394705 0.835273 N\n0.268006 0.605295 0.164727 N\n0.104895 0.720383 0.893674 N\n0.895105 0.279617 0.106326 N\n0.501115 0.141772 0.726143 O\n0.498885 0.858228 0.273857 O\n0.445818 0.879042 0.807942 O\n0.554182 0.120958 0.192058 O\n0.727741 0.704591 0.770977 O\n0.272259 0.295409 0.229023 O\n0.462697 0.259137 0.525310 F\n0.537303 0.740863 0.474690 F\n0.810595 0.230673 0.597491 F\n0.189405 0.769327 0.402509 F\n0.696136 0.474011 0.466492 F\n0.303864 0.525989 0.533508 F\n0.181456 0.027460 0.674630 F\n0.818544 0.972540 0.325370 F\n0.161132 0.287700 0.712616 F\n0.838868 0.712300 0.287384 F\n0.640109 0.949407 0.589799 F\n0.359891 0.050593 0.410201 F\n0.387892 0.642844 0.727499 F\n0.612108 0.357156 0.272501 F\n0.869820 0.529046 0.619162 F\n0.130180 0.470954 0.380838 F\n0.040727 0.760188 0.625867 F\n0.959273 0.239812 0.374133 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Na",
"Sb",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-Na-O-S-Sb",
"density": 3.7614517339221414,
"density_atomic": 0.0572061503004378,
"volume": 874.0318958260219,
"volume_molar": 10.527086210787923,
"formula_full": "Na4 Sb10 C4 S4 N4 O6 F18",
"formula_reduced": "Na2Sb5C2S2N2(OF3)3",
"formula_anonymous": "A2B2C2D2E3F5G9",
"energy": -290.79661641,
"energy_per_atom": -5.815932328200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.90261641,
"band_gap": 3.0602,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.496000Z",
"spacegroup": 2
},
{
"id": "mp-1197223",
"created_at": "2022-09-04T14:42:20.083955Z",
"structure_string": "Na4 Zn1 P4 H16 C2 N2 O16\n1.0\n5.627543 0.000000 0.000000\n-0.439756 6.196575 0.000000\n-0.562357 -0.529117 12.507214\nNa Zn P H C N O\n4 1 4 16 2 2 16\ndirect\n0.482222 0.907658 0.686319 Na\n0.517778 0.092342 0.313681 Na\n0.887794 0.903530 0.883591 Na\n0.112206 0.096470 0.116409 Na\n0.500000 0.500000 0.500000 Zn\n0.637913 0.395987 0.750598 P\n0.362087 0.604013 0.249402 P\n0.989505 0.698437 0.635378 P\n0.010495 0.301563 0.364622 P\n0.000056 0.110536 0.676433 H\n0.999944 0.889464 0.323567 H\n0.190411 0.285028 0.621879 H\n0.809589 0.714972 0.378121 H\n0.909419 0.252035 0.566414 H\n0.090581 0.747965 0.433586 H\n0.351468 0.646867 0.900995 H\n0.648532 0.353133 0.099005 H\n0.280323 0.688342 0.021148 H\n0.719677 0.311658 0.978852 H\n0.191561 0.335636 0.948290 H\n0.808439 0.664364 0.051710 H\n0.351126 0.164361 0.900883 H\n0.648874 0.835639 0.099117 H\n0.071704 0.460954 0.777996 H\n0.928296 0.539046 0.222004 H\n0.946755 0.445604 0.707790 C\n0.053245 0.554396 0.292210 C\n0.010893 0.260912 0.638810 N\n0.989107 0.739088 0.361190 N\n0.500987 0.321308 0.642538 O\n0.499013 0.678692 0.357462 O\n0.566612 0.608316 0.801559 O\n0.433388 0.391684 0.198441 O\n0.631489 0.204217 0.826021 O\n0.368511 0.795783 0.173979 O\n0.753293 0.733340 0.572601 O\n0.246707 0.266660 0.427399 O\n0.049299 0.877548 0.722713 O\n0.950701 0.122452 0.277287 O\n0.202282 0.680898 0.562757 O\n0.797718 0.319102 0.437243 O\n0.214960 0.641776 0.948859 O\n0.785040 0.358224 0.051141 O\n0.207168 0.177624 0.942573 O\n0.792832 0.822376 0.057427 O\n",
"nsites": 45,
"nelements": 7,
"elements": [
"Na",
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P-Zn",
"density": 2.3050026179839556,
"density_atomic": 0.10317664466396682,
"volume": 436.14521626051385,
"volume_molar": 5.836728631381012,
"formula_full": "Na4 Zn1 P4 H16 C2 N2 O16",
"formula_reduced": "Na4ZnP4H16C2(NO8)2",
"formula_anonymous": "AB2C2D4E4F16G16",
"energy": -267.63307427,
"energy_per_atom": -5.947401650444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.91907427000004,
"band_gap": 4.598199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.596000Z",
"spacegroup": 2
},
{
"id": "mp-1235008",
"created_at": "2022-09-04T14:42:37.873162Z",
"structure_string": "Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.472070 0.000000 0.000000\n0.000000 -8.648330 -0.000000\n3.736036 4.324165 7.549814\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 -0.000000 Zn\n0.482926 0.857053 0.187458 H\n0.704533 0.330406 0.187458 H\n0.295467 0.142947 0.812542 H\n0.517074 0.669594 0.812542 H\n0.660136 0.045105 0.321502 H\n0.661366 0.276397 0.321502 H\n0.338634 0.954895 0.678498 H\n0.339864 0.723603 0.678498 H\n0.703012 0.856557 0.187764 H\n0.484753 0.331207 0.187764 H\n0.515247 0.143443 0.812236 H\n0.296988 0.668793 0.812236 H\n0.947563 0.791769 0.895471 H\n0.947908 0.103702 0.895471 H\n0.052092 0.208231 0.104529 H\n0.052437 0.896298 0.104529 H\n0.920992 0.815689 0.632056 H\n0.711064 0.816367 0.632056 H\n0.288936 0.184311 0.367944 H\n0.079008 0.183633 0.367944 H\n0.500000 0.000000 -0.000000 Pt\n0.923773 0.318044 0.637136 C\n0.713364 0.319093 0.637136 C\n0.286636 0.681956 0.362864 C\n0.076227 0.680907 0.362864 C\n0.597898 0.932729 0.197020 N\n0.599120 0.264291 0.197020 N\n0.400880 0.067271 0.802980 N\n0.402102 0.735709 0.802980 N\n0.075335 0.393337 0.789465 O\n0.714130 0.396126 0.789465 O\n0.285870 0.606663 0.210535 O\n0.924665 0.603874 0.210535 O\n0.927451 0.244016 0.489527 O\n0.562075 0.245512 0.489527 O\n0.437925 0.755984 0.510473 O\n0.072549 0.754488 0.510473 O\n0.000000 0.774870 -0.000000 O\n0.000000 0.225130 -0.000000 O\n0.856069 0.856069 0.712138 O\n0.143931 0.143931 0.287862 O\n",
"nsites": 43,
"nelements": 7,
"elements": [
"Mg",
"Zn",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-Pt-Zn",
"density": 2.045634344369198,
"density_atomic": 0.08813715313756534,
"volume": 487.8759804379564,
"volume_molar": 6.832692622372977,
"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
"formula_reduced": "MgZnH20PtC4(NO3)4",
"formula_anonymous": "ABCD4E4F12G20",
"energy": -248.46556409,
"energy_per_atom": -5.778268932325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.77756409,
"band_gap": 0.5716999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.349000Z",
"spacegroup": 71
},
{
"id": "mp-1195233",
"created_at": "2022-09-04T14:42:51.771586Z",
"structure_string": "Al2 Zn2 B10 H40 C10 N10 O20\n1.0\n7.554322 0.000000 0.000000\n3.480402 8.631423 0.000000\n3.237633 1.930985 13.455069\nAl Zn B H C N O\n2 2 10 40 10 10 20\ndirect\n0.236437 0.554547 0.951024 Al\n0.332197 0.111696 0.448696 Al\n0.649371 0.513843 0.565051 Zn\n0.625015 0.947500 0.088700 Zn\n0.004783 0.373458 0.908667 B\n0.678539 0.395868 0.894374 B\n0.963335 0.174847 0.825092 B\n0.116139 0.880465 0.825673 B\n0.159155 0.057894 0.670239 B\n0.167518 0.582515 0.173640 B\n0.215338 0.444967 0.341761 B\n0.061425 0.740589 0.316979 B\n0.106280 0.964365 0.372365 B\n0.778274 0.955575 0.397160 B\n0.700264 0.651183 0.745225 H\n0.747934 0.823263 0.683402 H\n0.992686 0.687689 0.556883 H\n0.037175 0.575466 0.674641 H\n0.327665 0.349396 0.615215 H\n0.344802 0.265871 0.740786 H\n0.702873 0.155564 0.696381 H\n0.590867 0.094516 0.620317 H\n0.677385 0.418465 0.347239 H\n0.829854 0.524980 0.345019 H\n0.752296 0.574160 0.183217 H\n0.500972 0.611715 0.226489 H\n0.952945 0.181260 0.085249 H\n0.926078 0.057580 0.198569 H\n0.642693 0.276465 0.219128 H\n0.622162 0.318256 0.092120 H\n0.568618 0.736520 0.885387 H\n0.401857 0.817565 0.987945 H\n0.402679 0.027058 0.840131 H\n0.654913 0.982273 0.836583 H\n0.592644 0.826201 0.553461 H\n0.452120 0.782749 0.654944 H\n0.972809 0.377375 0.631730 H\n0.021719 0.465897 0.516901 H\n0.508238 0.432584 0.751238 H\n0.324664 0.547348 0.697684 H\n0.687904 0.250037 0.486042 H\n0.865952 0.207229 0.544173 H\n0.414612 0.611297 0.430191 H\n0.542787 0.724001 0.418431 H\n0.683835 0.815115 0.266254 H\n0.452429 0.846281 0.265389 H\n0.977892 0.879658 0.109326 H\n0.936577 0.999505 0.002217 H\n0.382749 0.229178 0.155138 H\n0.477667 0.106426 0.245155 H\n0.820086 0.769906 0.951148 H\n0.718177 0.656238 0.030025 H\n0.332595 0.141130 0.977261 H\n0.535159 0.173912 0.929784 H\n0.738516 0.713106 0.671491 C\n0.937114 0.615123 0.620676 C\n0.420119 0.315502 0.672265 C\n0.614730 0.195394 0.637169 C\n0.681485 0.536954 0.341078 C\n0.629899 0.627309 0.239792 C\n0.865822 0.110448 0.129804 C\n0.655855 0.222585 0.153802 C\n0.537699 0.818511 0.937931 C\n0.517772 0.983059 0.885660 C\n0.587336 0.740385 0.612957 N\n0.929081 0.480796 0.583517 N\n0.452256 0.456418 0.686860 N\n0.720542 0.267054 0.548902 N\n0.552459 0.608925 0.428497 N\n0.591531 0.797271 0.229269 N\n0.884270 0.982146 0.077556 N\n0.509758 0.144903 0.171071 N\n0.693117 0.769968 0.997925 N\n0.479120 0.086114 0.961024 N\n0.121083 0.432121 0.935495 O\n0.802407 0.452255 0.924248 O\n0.485470 0.469684 0.912001 O\n0.077130 0.235627 0.868707 O\n0.754236 0.266691 0.844830 O\n0.030633 0.183604 0.715769 O\n0.992891 0.009318 0.869610 O\n0.151685 0.733713 0.874502 O\n0.202684 0.905417 0.725021 O\n0.243892 0.076092 0.574884 O\n0.189135 0.577327 0.076113 O\n0.231971 0.442976 0.239669 O\n0.276824 0.311467 0.404843 O\n0.081381 0.722178 0.212114 O\n0.135093 0.586270 0.378555 O\n0.175089 0.835947 0.323277 O\n0.851404 0.818658 0.355665 O\n0.231135 0.028607 0.384376 O\n0.905665 0.027415 0.407574 O\n0.586051 0.020310 0.430170 O\n",
"nsites": 94,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7287505848315758,
"density_atomic": 0.10714305644804276,
"volume": 877.3317013369293,
"volume_molar": 5.6206542538949655,
"formula_full": "Al2 Zn2 B10 H40 C10 N10 O20",
"formula_reduced": "AlZnB5H20C5(NO2)5",
"formula_anonymous": "ABC5D5E5F10G20",
"energy": -600.6539572500001,
"energy_per_atom": -6.3899357154255325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.30395725,
"band_gap": 4.5107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.991000Z",
"spacegroup": 1
},
{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
"nsites": 76,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
"formula_reduced": "Sb2HCSCl6O5F3",
"formula_anonymous": "ABCD2E3F5G6",
"energy": -381.83935597,
"energy_per_atom": -5.024202052236842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.81935597,
"band_gap": 2.5456000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.499000Z",
"spacegroup": 14
},
{
"id": "mp-1204771",
"created_at": "2022-09-04T14:43:09.519986Z",
"structure_string": "H26 Ru2 C10 S2 N4 Cl6 O6\n1.0\n8.011983 0.000000 0.000000\n-0.614911 10.067461 0.000000\n-3.678960 -0.770732 9.735813\nH Ru C S N Cl O\n26 2 10 2 4 6 6\ndirect\n0.179333 0.871543 0.619642 H\n0.820667 0.128457 0.380358 H\n0.179702 0.771568 0.759074 H\n0.820298 0.228432 0.240926 H\n0.062339 0.705119 0.584641 H\n0.937661 0.294881 0.415359 H\n0.879065 0.065564 0.767930 H\n0.120935 0.934436 0.232070 H\n0.068755 0.982344 0.868248 H\n0.931245 0.017656 0.131752 H\n0.079733 0.071160 0.723667 H\n0.920267 0.928840 0.276333 H\n0.704649 0.451685 0.833480 H\n0.295351 0.548315 0.166520 H\n0.643894 0.260521 0.895036 H\n0.356106 0.739479 0.104964 H\n0.460530 0.241554 0.954464 H\n0.539470 0.758446 0.045536 H\n0.430416 0.190091 0.780194 H\n0.569584 0.809909 0.219806 H\n0.182070 0.376231 0.692828 H\n0.817930 0.623769 0.307172 H\n0.216322 0.382034 0.872386 H\n0.783678 0.617966 0.127614 H\n0.251592 0.530890 0.794592 H\n0.748408 0.469110 0.205408 H\n0.709229 0.729847 0.711975 Ru\n0.290771 0.270153 0.288025 Ru\n0.569994 0.485421 0.810108 C\n0.430006 0.514579 0.189892 C\n0.104131 0.795778 0.654440 C\n0.895869 0.204222 0.345560 C\n0.993799 0.013008 0.765929 C\n0.006201 0.986992 0.234071 C\n0.499118 0.264618 0.866466 C\n0.500882 0.735382 0.133534 C\n0.263779 0.423598 0.794926 C\n0.736221 0.576402 0.205074 C\n0.903661 0.869371 0.648009 S\n0.096339 0.130629 0.351991 S\n0.534720 0.758274 0.559896 N\n0.465280 0.241726 0.440104 N\n0.450639 0.397520 0.826647 N\n0.549361 0.602480 0.173353 N\n0.790683 0.540385 0.604159 Cl\n0.209317 0.459615 0.395841 Cl\n0.628109 0.909242 0.835658 Cl\n0.371891 0.090758 0.164342 Cl\n0.947510 0.701046 0.914713 Cl\n0.052490 0.298954 0.085287 Cl\n0.818139 0.913735 0.508872 O\n0.181861 0.086265 0.491128 O\n0.533105 0.601218 0.772347 O\n0.466895 0.398782 0.227653 O\n0.423915 0.782869 0.459038 O\n0.576085 0.217131 0.540962 O\n",
"nsites": 56,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.6436878058311761,
"density_atomic": 0.07131088534584083,
"volume": 785.293854204913,
"volume_molar": 8.444910942830187,
"formula_full": "H26 Ru2 C10 S2 N4 Cl6 O6",
"formula_reduced": "H13RuC5SN2(ClO)3",
"formula_anonymous": "ABC2D3E3F5G13",
"energy": -310.93017806,
"energy_per_atom": -5.552324608214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.68017806,
"band_gap": 1.8271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0200505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.656000Z",
"spacegroup": 2
},
{
"id": "mp-1204104",
"created_at": "2022-09-04T14:46:04.924753Z",
"structure_string": "Si4 Ag4 H64 C28 S12 O12 F12\n1.0\n0.000000 -8.563719 0.000000\n-14.150947 -4.281860 0.000000\n-4.418647 -4.281860 -15.185035\nSi Ag H C S O F\n4 4 64 28 12 12 12\ndirect\n0.286002 0.970514 0.706553 Si\n0.963070 0.529486 0.793447 Si\n0.713998 0.029486 0.293447 Si\n0.036930 0.470514 0.206553 Si\n0.043718 0.250000 0.750000 Ag\n0.956282 0.750000 0.250000 Ag\n0.404014 0.250000 0.750000 Ag\n0.595986 0.750000 0.250000 Ag\n0.330882 0.946870 0.857825 H\n0.135576 0.553130 0.642175 H\n0.669118 0.053130 0.142175 H\n0.864424 0.446870 0.357825 H\n0.247864 0.136113 0.928330 H\n0.312308 0.363887 0.571670 H\n0.752136 0.863887 0.071670 H\n0.687692 0.636113 0.428330 H\n0.032155 0.139096 0.975259 H\n0.146510 0.360904 0.524741 H\n0.967845 0.860904 0.024741 H\n0.853490 0.639096 0.475259 H\n0.179835 0.022860 0.990081 H\n0.192775 0.477140 0.509919 H\n0.820165 0.977140 0.009919 H\n0.807225 0.522860 0.490081 H\n0.627006 0.930972 0.869239 H\n0.427218 0.569028 0.630761 H\n0.372994 0.069028 0.130761 H\n0.572782 0.430972 0.369239 H\n0.700186 0.040854 0.844477 H\n0.585517 0.459146 0.655523 H\n0.299814 0.959146 0.155523 H\n0.414483 0.540854 0.344477 H\n0.512572 0.026171 0.922001 H\n0.460745 0.473829 0.577999 H\n0.487428 0.973829 0.077999 H\n0.539255 0.526171 0.422001 H\n0.304608 0.046593 0.546809 H\n0.898010 0.453407 0.953191 H\n0.695392 0.953407 0.453191 H\n0.101990 0.546593 0.046809 H\n0.201456 0.136249 0.603800 H\n0.941505 0.363751 0.896200 H\n0.798544 0.863751 0.396200 H\n0.058495 0.636249 0.103800 H\n0.422864 0.096278 0.588505 H\n0.107647 0.403722 0.911495 H\n0.577136 0.903722 0.411495 H\n0.892353 0.596278 0.088505 H\n0.582136 0.876965 0.698107 H\n0.157208 0.623035 0.801893 H\n0.417864 0.123035 0.301893 H\n0.842792 0.376965 0.198107 H\n0.444108 0.796882 0.756988 H\n0.997978 0.703118 0.743012 H\n0.555892 0.203118 0.243012 H\n0.002022 0.296882 0.256988 H\n0.471815 0.841719 0.640266 H\n0.953800 0.658281 0.859734 H\n0.528185 0.158281 0.359734 H\n0.046200 0.341719 0.140266 H\n0.076666 0.906224 0.678497 H\n0.661388 0.593776 0.821503 H\n0.923334 0.093776 0.321503 H\n0.338612 0.406224 0.178497 H\n0.066795 0.877055 0.793874 H\n0.737724 0.622945 0.706126 H\n0.933205 0.122945 0.206126 H\n0.262276 0.377055 0.293874 H\n0.977336 0.998424 0.733365 H\n0.709125 0.501576 0.766635 H\n0.022664 0.001576 0.266635 H\n0.290875 0.498424 0.233365 H\n0.301876 0.013679 0.803413 C\n0.118967 0.486321 0.696587 C\n0.698124 0.986321 0.196587 C\n0.881033 0.513679 0.303413 C\n0.147866 0.096861 0.945428 C\n0.190155 0.403139 0.554572 C\n0.852134 0.903139 0.054572 C\n0.809845 0.596861 0.445428 C\n0.589596 0.010421 0.861542 C\n0.461559 0.489579 0.638458 C\n0.410404 0.989579 0.138458 C\n0.538441 0.510421 0.361542 C\n0.839063 0.170484 0.506005 C\n0.515552 0.329516 0.993995 C\n0.160937 0.829516 0.493995 C\n0.484448 0.670484 0.006005 C\n0.306121 0.072545 0.602139 C\n0.980805 0.427455 0.897861 C\n0.693879 0.927455 0.397861 C\n0.019195 0.572545 0.102139 C\n0.462824 0.861307 0.700760 C\n0.024890 0.638693 0.799240 C\n0.537176 0.138693 0.299240 C\n0.975110 0.361307 0.200760 C\n0.082106 0.934892 0.731354 C\n0.748351 0.565108 0.768646 C\n0.917894 0.065108 0.268646 C\n0.251649 0.434892 0.231354 C\n0.105245 0.083372 0.848101 S\n0.036717 0.416628 0.651899 S\n0.894755 0.916628 0.151899 S\n0.963283 0.583372 0.348101 S\n0.482543 0.068497 0.768917 S\n0.319957 0.431503 0.731083 S\n0.517457 0.931503 0.231083 S\n0.680043 0.568497 0.268917 S\n0.788496 0.256535 0.576212 S\n0.621243 0.243465 0.923788 S\n0.211504 0.743465 0.423788 S\n0.378757 0.756535 0.076212 S\n0.606677 0.277115 0.596762 O\n0.480554 0.222885 0.903238 O\n0.393323 0.722885 0.403238 O\n0.519446 0.777115 0.096762 O\n0.869925 0.199013 0.651700 O\n0.720638 0.300987 0.848300 O\n0.130075 0.800987 0.348300 O\n0.279362 0.699013 0.151700 O\n0.858609 0.339555 0.517669 O\n0.715833 0.160445 0.982331 O\n0.141391 0.660445 0.482331 O\n0.284167 0.839555 0.017669 O\n0.764127 0.213748 0.434008 F\n0.411883 0.286252 0.065992 F\n0.235873 0.786252 0.565992 F\n0.588117 0.713748 0.934008 F\n0.786154 0.086102 0.550835 F\n0.423090 0.413898 0.949165 F\n0.213846 0.913898 0.449165 F\n0.576910 0.586102 0.050835 F\n0.005013 0.146005 0.476372 F\n0.627390 0.353995 0.023628 F\n0.994987 0.853995 0.523628 F\n0.372610 0.646005 0.976372 F\n",
"nsites": 136,
"nelements": 7,
"elements": [
"Si",
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S-Si",
"density": 1.578587286203843,
"density_atomic": 0.07390523432276286,
"volume": 1840.1944225770746,
"volume_molar": 8.148463116563283,
"formula_full": "Si4 Ag4 H64 C28 S12 O12 F12",
"formula_reduced": "SiAgH16C7S3(OF)3",
"formula_anonymous": "ABC3D3E3F7G16",
"energy": -717.06395608,
"energy_per_atom": -5.272529088823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.27595608,
"band_gap": 3.2777000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1893858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.599000Z",
"spacegroup": 15
},
{
"id": "mp-1210416",
"created_at": "2022-09-04T14:46:15.873774Z",
"structure_string": "Na8 Ca2 Zr4 Ti2 Si8 O32 F4\n1.0\n7.197009 0.000000 0.000000\n0.000000 5.723267 0.000000\n0.000000 4.222525 18.255334\nNa Ca Zr Ti Si O F\n8 2 4 2 8 32 4\ndirect\n0.654056 0.000000 0.750000 Na\n0.345944 0.000000 0.250000 Na\n0.887451 0.704047 0.930485 Na\n0.112549 0.295953 0.069515 Na\n0.887451 0.295953 0.569515 Na\n0.112549 0.704047 0.430485 Na\n0.888828 0.500000 0.750000 Na\n0.111172 0.500000 0.250000 Na\n0.149538 0.000000 0.750000 Ca\n0.850462 0.000000 0.250000 Ca\n0.382864 0.699229 0.925288 Zr\n0.617136 0.300771 0.074712 Zr\n0.382864 0.300771 0.574712 Zr\n0.617136 0.699229 0.425288 Zr\n0.396368 0.500000 0.750000 Ti\n0.603632 0.500000 0.250000 Ti\n0.882849 0.771391 0.103943 Si\n0.117151 0.228609 0.896057 Si\n0.882849 0.228609 0.396057 Si\n0.117151 0.771391 0.603943 Si\n0.660888 0.779055 0.604911 Si\n0.339112 0.220945 0.395089 Si\n0.660888 0.220945 0.895089 Si\n0.339112 0.779055 0.104911 Si\n0.822287 0.577312 0.056584 O\n0.177713 0.422688 0.943416 O\n0.822287 0.422688 0.443416 O\n0.177713 0.577312 0.556584 O\n0.381896 0.726237 0.815461 O\n0.618104 0.273763 0.184539 O\n0.381896 0.273763 0.684539 O\n0.618104 0.726237 0.315461 O\n0.888344 0.764090 0.609250 O\n0.111656 0.235910 0.390750 O\n0.888344 0.235910 0.890750 O\n0.111656 0.764090 0.109250 O\n0.598369 0.942129 0.922790 O\n0.401631 0.057871 0.077210 O\n0.598369 0.057871 0.577210 O\n0.401631 0.942129 0.422790 O\n0.178277 0.949068 0.930436 O\n0.821723 0.050932 0.069564 O\n0.178277 0.050932 0.569564 O\n0.821723 0.949068 0.430436 O\n0.589507 0.680763 0.689263 O\n0.410493 0.319237 0.310737 O\n0.589507 0.319237 0.810737 O\n0.410493 0.680763 0.189263 O\n0.592843 0.599762 0.551598 O\n0.407157 0.400238 0.448402 O\n0.592843 0.400238 0.948402 O\n0.407157 0.599762 0.051598 O\n0.806910 0.695129 0.188637 O\n0.193090 0.304871 0.811363 O\n0.806910 0.304871 0.311363 O\n0.193090 0.695129 0.688637 O\n0.909883 0.794193 0.809342 F\n0.090117 0.205807 0.190658 F\n0.909883 0.205807 0.690658 F\n0.090117 0.794193 0.309342 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Zr",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti-Zr",
"density": 3.3949983208898233,
"density_atomic": 0.07979311405295438,
"volume": 751.9445845938691,
"volume_molar": 7.5471935535733445,
"formula_full": "Na8 Ca2 Zr4 Ti2 Si8 O32 F4",
"formula_reduced": "Na4CaZr2TiSi4(O8F)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -471.80081504,
"energy_per_atom": -7.863346917333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.96881504,
"band_gap": 3.3247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.325000Z",
"spacegroup": 13
},
{
"id": "mp-728749",
"created_at": "2022-09-04T14:44:21.134493Z",
"structure_string": "V8 P4 H40 C8 N8 O32 F4\n1.0\n8.409974 0.000000 0.000000\n0.000000 9.286775 0.000000\n0.000000 0.000000 12.612998\nV P H C N O F\n8 4 40 8 8 32 4\ndirect\n0.254836 0.567053 0.105544 V\n0.245164 0.432947 0.605544 V\n0.754836 0.932947 0.894456 V\n0.745164 0.067053 0.394456 V\n0.522796 0.293160 0.003828 V\n0.977204 0.706840 0.503828 V\n0.022796 0.206840 0.996172 V\n0.477204 0.793160 0.496172 V\n0.258584 0.567296 0.364463 P\n0.241416 0.432704 0.864463 P\n0.758584 0.932704 0.635537 P\n0.741416 0.067296 0.135537 P\n0.388133 0.166412 0.677896 H\n0.111867 0.833588 0.177896 H\n0.888133 0.333588 0.322104 H\n0.611867 0.666412 0.822104 H\n0.456829 0.994547 0.693082 H\n0.043171 0.005453 0.193082 H\n0.956829 0.505453 0.306918 H\n0.543171 0.494547 0.806918 H\n0.430664 0.101510 0.798606 H\n0.069336 0.898490 0.298606 H\n0.930664 0.398490 0.201394 H\n0.569336 0.601510 0.701394 H\n0.226495 0.739115 0.912719 H\n0.273505 0.260885 0.412719 H\n0.726495 0.760885 0.087281 H\n0.773505 0.239115 0.587281 H\n0.194488 0.917900 0.935006 H\n0.305512 0.082100 0.435006 H\n0.694488 0.582100 0.064994 H\n0.805512 0.417900 0.564994 H\n0.377018 0.855542 0.899040 H\n0.122982 0.144458 0.399040 H\n0.877018 0.644458 0.100960 H\n0.622982 0.355542 0.600960 H\n0.292098 0.792167 0.727431 H\n0.207902 0.207833 0.227431 H\n0.792098 0.707833 0.272569 H\n0.707902 0.292167 0.772569 H\n0.091181 0.818165 0.762440 H\n0.408819 0.181835 0.262440 H\n0.591181 0.681835 0.237560 H\n0.908819 0.318165 0.737560 H\n0.149084 0.087456 0.788099 H\n0.350916 0.912544 0.288099 H\n0.649084 0.412544 0.211901 H\n0.850916 0.587456 0.711901 H\n0.161192 0.020449 0.657150 H\n0.338808 0.979551 0.157150 H\n0.661192 0.479551 0.342850 H\n0.838808 0.520449 0.842850 H\n0.211408 0.860520 0.773517 C\n0.288592 0.139480 0.273517 C\n0.711408 0.639480 0.226483 C\n0.788592 0.360520 0.726483 C\n0.216171 0.015395 0.735648 C\n0.283829 0.984605 0.235648 C\n0.716171 0.484605 0.264352 C\n0.783829 0.515395 0.764352 C\n0.382569 0.072316 0.725751 N\n0.117431 0.927684 0.225751 N\n0.882569 0.427684 0.274249 N\n0.617431 0.572316 0.774249 N\n0.254011 0.843676 0.887941 N\n0.245989 0.156324 0.387941 N\n0.754011 0.656324 0.112059 N\n0.745989 0.343676 0.612059 N\n0.232782 0.555989 0.946648 O\n0.267218 0.444011 0.446648 O\n0.732782 0.944011 0.053352 O\n0.767218 0.055989 0.553352 O\n0.100242 0.327029 0.880327 O\n0.399758 0.672971 0.380327 O\n0.600242 0.172971 0.119673 O\n0.899758 0.827029 0.619673 O\n0.232142 0.502426 0.753687 O\n0.267858 0.497574 0.253687 O\n0.732142 0.997574 0.246313 O\n0.767858 0.002426 0.746313 O\n0.403089 0.350862 0.872118 O\n0.096911 0.649138 0.372118 O\n0.903089 0.149138 0.127882 O\n0.596911 0.850862 0.627882 O\n0.912922 0.167653 0.378456 O\n0.587078 0.832347 0.878456 O\n0.412922 0.332347 0.621544 O\n0.087078 0.667653 0.121544 O\n0.603434 0.186625 0.393679 O\n0.896566 0.813375 0.893679 O\n0.103434 0.313375 0.606321 O\n0.396566 0.686625 0.106321 O\n0.883134 0.121371 0.921499 O\n0.616866 0.878629 0.421499 O\n0.383134 0.378629 0.078501 O\n0.116866 0.621371 0.578501 O\n0.173906 0.096271 0.010459 O\n0.326094 0.903729 0.510459 O\n0.673906 0.403729 0.989541 O\n0.826094 0.596271 0.489541 O\n0.548838 0.123433 0.917225 F\n0.951162 0.876567 0.417225 F\n0.048838 0.376567 0.082775 F\n0.451162 0.623433 0.582775 F\n",
"nsites": 104,
"nelements": 7,
"elements": [
"V",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-P-V",
"density": 2.3057503935357175,
"density_atomic": 0.10557362544956952,
"volume": 985.0945210712574,
"volume_molar": 5.7042094882652865,
"formula_full": "V8 P4 H40 C8 N8 O32 F4",
"formula_reduced": "V2PH10C2N2O8F",
"formula_anonymous": "ABC2D2E2F8G10",
"energy": -679.6173537300001,
"energy_per_atom": -6.5347822474038475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.29735373,
"band_gap": 2.7561,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.373000Z",
"spacegroup": 19
},
{
"id": "mp-1198212",
"created_at": "2022-09-04T14:46:10.784642Z",
"structure_string": "Cs2 Mo4 H4 C14 S14 O42 F42\n1.0\n12.006639 0.000000 0.000000\n0.000000 15.895410 0.000000\n-4.772155 0.000000 11.105185\nCs Mo H C S O F\n2 4 4 14 14 42 42\ndirect\n0.041878 0.750000 0.095910 Cs\n0.958122 0.250000 0.904090 Cs\n0.972751 0.840506 0.556975 Mo\n0.027249 0.340506 0.443025 Mo\n0.027249 0.159494 0.443025 Mo\n0.972751 0.659494 0.556975 Mo\n0.167900 0.993787 0.211473 H\n0.832100 0.493787 0.788527 H\n0.832100 0.006213 0.788527 H\n0.167900 0.506213 0.211473 H\n0.652569 0.750000 0.645463 C\n0.347431 0.250000 0.354537 C\n0.338903 0.750000 0.789369 C\n0.661097 0.250000 0.210631 C\n0.637485 0.750000 0.214723 C\n0.362515 0.250000 0.785277 C\n0.292527 0.952733 0.522416 C\n0.707473 0.452733 0.477584 C\n0.707473 0.047267 0.477584 C\n0.292527 0.547267 0.522416 C\n0.342638 0.981752 0.077967 C\n0.657362 0.481752 0.922033 C\n0.657362 0.018248 0.922033 C\n0.342638 0.518248 0.077967 C\n0.821507 0.750000 0.700707 S\n0.178493 0.250000 0.299293 S\n0.185455 0.750000 0.796070 S\n0.814545 0.250000 0.203930 S\n0.804362 0.750000 0.307543 S\n0.195638 0.250000 0.692457 S\n0.131944 0.934726 0.415001 S\n0.868056 0.434726 0.584999 S\n0.868056 0.065274 0.584999 S\n0.131944 0.565274 0.415001 S\n0.179990 0.011385 0.039029 S\n0.820010 0.511385 0.960971 S\n0.820010 0.988615 0.960971 S\n0.179990 0.488615 0.039029 S\n0.820932 0.828206 0.380480 O\n0.179068 0.328206 0.619520 O\n0.179068 0.171794 0.619520 O\n0.820932 0.671794 0.380480 O\n0.096309 0.859615 0.465992 O\n0.903691 0.359615 0.534008 O\n0.903691 0.140385 0.534008 O\n0.096309 0.640385 0.465992 O\n0.847168 0.827345 0.645985 O\n0.152832 0.327345 0.354015 O\n0.152832 0.172655 0.354015 O\n0.847168 0.672655 0.645985 O\n0.128211 0.828105 0.730162 O\n0.871789 0.328105 0.269838 O\n0.871789 0.171895 0.269838 O\n0.128211 0.671895 0.730162 O\n0.207517 0.750000 0.921580 O\n0.792483 0.250000 0.078420 O\n0.066626 0.010850 0.420381 O\n0.933374 0.510850 0.579619 O\n0.933374 0.989150 0.579619 O\n0.066626 0.489150 0.420381 O\n0.866277 0.750000 0.829511 O\n0.133723 0.250000 0.170489 O\n0.140300 0.916960 0.300143 O\n0.859700 0.416960 0.699857 O\n0.859700 0.083040 0.699857 O\n0.140300 0.583040 0.300143 O\n0.861927 0.750000 0.223591 O\n0.138073 0.250000 0.776409 O\n0.187836 0.040599 0.166052 O\n0.812164 0.540599 0.833948 O\n0.812164 0.959401 0.833948 O\n0.187836 0.459401 0.166052 O\n0.110330 0.935277 0.001774 O\n0.889670 0.435277 0.998226 O\n0.889670 0.064723 0.998226 O\n0.110330 0.564723 0.001774 O\n0.156658 0.083665 0.962360 O\n0.843342 0.583665 0.037640 O\n0.843342 0.916335 0.037640 O\n0.156658 0.416335 0.962360 O\n0.617488 0.819224 0.687504 F\n0.382512 0.319224 0.312496 F\n0.382512 0.180776 0.312496 F\n0.617488 0.680776 0.687504 F\n0.600108 0.750000 0.524156 F\n0.399892 0.250000 0.475844 F\n0.298048 0.964075 0.635051 F\n0.701952 0.464075 0.364949 F\n0.701952 0.035925 0.364949 F\n0.298048 0.535925 0.635051 F\n0.334406 0.022446 0.487421 F\n0.665594 0.522446 0.512579 F\n0.665594 0.977554 0.512579 F\n0.334406 0.477554 0.487421 F\n0.362617 0.886697 0.521448 F\n0.637383 0.386697 0.478552 F\n0.637383 0.113303 0.478552 F\n0.362617 0.613303 0.521448 F\n0.400447 0.819095 0.845136 F\n0.599553 0.319095 0.154864 F\n0.599553 0.180905 0.154864 F\n0.400447 0.680905 0.845136 F\n0.609797 0.819275 0.144758 F\n0.390203 0.319275 0.855242 F\n0.390203 0.180725 0.855242 F\n0.609797 0.680725 0.144758 F\n0.328223 0.750000 0.673815 F\n0.671777 0.250000 0.326185 F\n0.572405 0.750000 0.283567 F\n0.427595 0.250000 0.716433 F\n0.417565 0.046477 0.129740 F\n0.582435 0.546477 0.870260 F\n0.582435 0.953523 0.870260 F\n0.417565 0.453523 0.129740 F\n0.356227 0.959003 0.976705 F\n0.643773 0.459003 0.023295 F\n0.643773 0.040997 0.023295 F\n0.356227 0.540997 0.976705 F\n0.371835 0.916109 0.155692 F\n0.628165 0.416109 0.844308 F\n0.628165 0.083891 0.844308 F\n0.371835 0.583891 0.155692 F\n",
"nsites": 122,
"nelements": 7,
"elements": [
"Cs",
"Mo",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-Cs-F-H-Mo-O-S",
"density": 2.1471928038014267,
"density_atomic": 0.057562658770432054,
"volume": 2119.4295504409047,
"volume_molar": 10.461887773490695,
"formula_full": "Cs2 Mo4 H4 C14 S14 O42 F42",
"formula_reduced": "CsMo2H2C7S7(OF)21",
"formula_anonymous": "AB2C2D7E7F21G21",
"energy": -747.5416887700001,
"energy_per_atom": -6.127390891557377,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -686.47568877,
"band_gap": 2.2331000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1515212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.500000Z",
"spacegroup": 11
},
{
"id": "mp-1204389",
"created_at": "2022-09-04T14:46:17.799030Z",
"structure_string": "Na2 Ce2 Mo16 H80 C24 S12 O68\n1.0\n0.000000 -9.631814 0.000000\n-11.856091 4.815907 0.000000\n3.290552 0.000000 -23.517307\nNa Ce Mo H C S O\n2 2 16 80 24 12 68\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.922166 0.000000 0.250000 Ce\n0.077834 0.000000 0.750000 Ce\n0.747851 0.395938 0.370892 Mo\n0.351913 0.604062 0.129108 Mo\n0.252149 0.604062 0.629108 Mo\n0.648087 0.395938 0.870892 Mo\n0.903740 0.652074 0.444449 Mo\n0.251666 0.347926 0.055551 Mo\n0.096260 0.347926 0.555551 Mo\n0.748334 0.652074 0.944449 Mo\n0.902397 0.538023 0.559175 Mo\n0.364373 0.461977 0.940825 Mo\n0.097603 0.461977 0.440825 Mo\n0.635627 0.538023 0.059175 Mo\n0.745433 0.282116 0.488388 Mo\n0.463316 0.717884 0.011612 Mo\n0.254567 0.717884 0.511612 Mo\n0.536684 0.282116 0.988388 Mo\n0.190512 0.792102 0.333227 H\n0.398410 0.207898 0.166773 H\n0.809488 0.207898 0.666773 H\n0.601590 0.792102 0.833227 H\n0.109079 0.641465 0.314671 H\n0.467614 0.358535 0.185329 H\n0.890921 0.358535 0.685329 H\n0.532386 0.641465 0.814671 H\n0.207679 0.727962 0.261705 H\n0.479718 0.272038 0.238295 H\n0.792321 0.272038 0.738295 H\n0.520282 0.727962 0.761705 H\n0.788957 0.605597 0.207422 H\n0.183360 0.394403 0.292578 H\n0.211043 0.394403 0.792578 H\n0.816640 0.605597 0.707422 H\n0.977517 0.620640 0.190701 H\n0.356877 0.379360 0.309299 H\n0.022483 0.379360 0.809299 H\n0.643123 0.620640 0.690701 H\n0.882785 0.536012 0.245238 H\n0.346773 0.463988 0.254762 H\n0.117215 0.463988 0.754762 H\n0.653227 0.536012 0.745238 H\n0.946134 0.891617 0.027673 H\n0.054517 0.108383 0.472327 H\n0.053866 0.108383 0.972327 H\n0.945483 0.891617 0.527673 H\n0.131274 0.000329 0.047311 H\n0.130945 0.999671 0.452689 H\n0.868726 0.999671 0.952689 H\n0.869055 0.000329 0.547311 H\n0.106144 0.853862 0.021341 H\n0.252283 0.146138 0.478659 H\n0.893856 0.146138 0.978659 H\n0.747717 0.853862 0.521341 H\n0.239323 0.886245 0.176643 H\n0.353078 0.113755 0.323357 H\n0.760677 0.113755 0.823357 H\n0.646922 0.886245 0.676643 H\n0.270885 0.850918 0.103256 H\n0.419967 0.149082 0.396744 H\n0.729115 0.149082 0.896744 H\n0.580033 0.850918 0.603256 H\n0.295267 0.995952 0.130535 H\n0.299315 0.004048 0.369465 H\n0.704733 0.004048 0.869465 H\n0.700685 0.995952 0.630535 H\n0.961079 0.373711 0.164277 H\n0.587368 0.626289 0.335723 H\n0.038921 0.626289 0.835723 H\n0.412632 0.373711 0.664277 H\n0.827139 0.334746 0.105628 H\n0.492393 0.665254 0.394372 H\n0.172861 0.665254 0.894372 H\n0.507607 0.334746 0.605628 H\n0.763426 0.314141 0.176876 H\n0.449284 0.685859 0.323124 H\n0.236574 0.685859 0.823124 H\n0.550716 0.314141 0.676876 H\n0.657389 0.008078 0.094213 H\n0.649312 0.991922 0.405787 H\n0.342611 0.991922 0.905787 H\n0.350688 0.008078 0.594213 H\n0.590503 0.105845 0.136410 H\n0.484658 0.894155 0.363590 H\n0.409497 0.894155 0.863590 H\n0.515342 0.105845 0.636410 H\n0.658409 0.131888 0.066496 H\n0.526521 0.868112 0.433504 H\n0.341591 0.868112 0.933504 H\n0.473479 0.131888 0.566496 H\n0.779734 0.149339 0.343397 H\n0.630396 0.850661 0.156603 H\n0.220266 0.850661 0.656603 H\n0.369604 0.149339 0.843397 H\n0.779207 0.176338 0.281396 H\n0.602869 0.823662 0.218604 H\n0.220793 0.823662 0.718604 H\n0.397131 0.176338 0.781396 H\n0.137292 0.723097 0.298422 C\n0.414195 0.276903 0.201578 C\n0.862708 0.276903 0.701578 C\n0.585805 0.723097 0.798422 C\n0.897626 0.611237 0.224496 C\n0.286388 0.388763 0.275504 C\n0.102374 0.388763 0.775504 C\n0.713612 0.611237 0.724496 C\n0.058586 0.910134 0.045887 C\n0.148452 0.089866 0.454113 C\n0.941414 0.089866 0.954113 C\n0.851548 0.910134 0.545887 C\n0.232548 0.905515 0.133420 C\n0.327033 0.094485 0.366580 C\n0.767452 0.094485 0.866580 C\n0.672967 0.905515 0.633420 C\n0.850315 0.313560 0.147087 C\n0.536755 0.686440 0.352913 C\n0.149685 0.686440 0.852913 C\n0.463245 0.313560 0.647087 C\n0.671019 0.097233 0.105287 C\n0.573786 0.902767 0.394713 C\n0.328981 0.902767 0.894713 C\n0.426214 0.097233 0.605287 C\n0.858709 0.174240 0.135686 S\n0.684469 0.825760 0.364314 S\n0.141291 0.825760 0.864314 S\n0.315531 0.174240 0.635686 S\n0.037404 0.871118 0.116326 S\n0.166285 0.128882 0.383674 S\n0.962596 0.128882 0.883674 S\n0.833715 0.871118 0.616326 S\n0.962690 0.732858 0.278911 S\n0.229832 0.267142 0.221089 S\n0.037310 0.267142 0.721089 S\n0.770168 0.732858 0.778911 S\n0.576056 0.401365 0.390217 O\n0.174692 0.598635 0.109783 O\n0.423944 0.598635 0.609783 O\n0.825308 0.401365 0.890217 O\n0.725263 0.645297 0.462520 O\n0.079966 0.354703 0.037480 O\n0.274737 0.354703 0.537480 O\n0.920034 0.645297 0.962520 O\n0.723553 0.536530 0.569147 O\n0.187023 0.463470 0.930853 O\n0.276447 0.463470 0.430853 O\n0.812977 0.536530 0.069147 O\n0.576014 0.297003 0.503018 O\n0.279011 0.702997 0.996982 O\n0.423986 0.702997 0.496982 O\n0.720989 0.297003 0.003018 O\n0.723991 0.341113 0.299039 O\n0.382878 0.658887 0.200961 O\n0.276009 0.658887 0.700961 O\n0.617122 0.341113 0.799039 O\n0.858191 0.558611 0.370955 O\n0.299580 0.441389 0.129045 O\n0.141809 0.441389 0.629045 O\n0.700420 0.558611 0.870955 O\n0.996433 0.784847 0.424143 O\n0.211586 0.215153 0.075857 O\n0.003567 0.215153 0.575857 O\n0.788414 0.784847 0.924143 O\n0.994006 0.679028 0.524426 O\n0.314978 0.320972 0.975574 O\n0.005994 0.320972 0.475574 O\n0.685022 0.679028 0.024426 O\n0.004106 0.589426 0.626335 O\n0.414680 0.410574 0.873665 O\n0.995894 0.410574 0.373665 O\n0.585320 0.589426 0.126335 O\n0.863062 0.374822 0.560170 O\n0.488240 0.625178 0.939830 O\n0.136938 0.625178 0.439830 O\n0.511760 0.374822 0.060170 O\n0.719719 0.145758 0.500119 O\n0.573961 0.854242 0.999881 O\n0.280281 0.854242 0.499881 O\n0.426039 0.145758 0.000119 O\n0.733579 0.261180 0.405765 O\n0.472399 0.738820 0.094235 O\n0.266421 0.738820 0.594235 O\n0.527601 0.261180 0.905765 O\n0.865907 0.471324 0.468176 O\n0.394582 0.528676 0.031824 O\n0.134093 0.528676 0.531824 O\n0.605418 0.471324 0.968176 O\n0.997277 0.962726 0.153039 O\n0.034550 0.037274 0.346961 O\n0.002723 0.037274 0.846961 O\n0.965450 0.962726 0.653039 O\n0.005025 0.837867 0.247431 O\n0.167158 0.162133 0.252569 O\n0.994975 0.162133 0.752569 O\n0.832842 0.837867 0.747431 O\n0.859271 0.138678 0.194974 O\n0.720593 0.861322 0.305026 O\n0.140729 0.861322 0.805026 O\n0.279407 0.138678 0.694974 O\n0.790070 0.120825 0.303951 O\n0.669245 0.879175 0.196049 O\n0.209930 0.879175 0.696049 O\n0.330755 0.120825 0.803951 O\n",
"nsites": 204,
"nelements": 7,
"elements": [
"Na",
"Ce",
"Mo",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Ce-H-Mo-Na-O-S",
"density": 2.2895590913203447,
"density_atomic": 0.07596140124665983,
"volume": 2685.5744714026096,
"volume_molar": 7.927895827573092,
"formula_full": "Na2 Ce2 Mo16 H80 C24 S12 O68",
"formula_reduced": "NaCeMo8H40C12(S3O17)2",
"formula_anonymous": "ABC6D8E12F34G40",
"energy": -1276.25489629,
"energy_per_atom": -6.256151452401961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1178.30689629,
"band_gap": 0.1445999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3228695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.129000Z",
"spacegroup": 15
},
{
"id": "mp-542554",
"created_at": "2022-09-04T14:46:27.660603Z",
"structure_string": "Cu6 As8 H36 C16 I6 N4 O8\n1.0\n9.408170 6.291103 0.000000\n-9.408170 6.291103 0.000000\n0.000000 2.934925 10.868182\nCu As H C I N O\n6 8 36 16 6 4 8\ndirect\n0.873850 0.126150 0.750000 Cu\n0.126150 0.873850 0.250000 Cu\n0.146371 0.456563 0.745700 Cu\n0.543437 0.853629 0.754300 Cu\n0.853629 0.543437 0.254300 Cu\n0.456563 0.146371 0.245700 Cu\n0.881476 0.259809 0.562197 As\n0.740191 0.118524 0.937803 As\n0.118524 0.740191 0.437803 As\n0.259809 0.881476 0.062197 As\n0.170965 0.482378 0.529541 As\n0.517622 0.829035 0.970459 As\n0.829035 0.517622 0.470459 As\n0.482378 0.170965 0.029541 As\n0.868032 0.120721 0.403920 H\n0.879279 0.131968 0.096080 H\n0.131968 0.879279 0.596080 H\n0.120721 0.868032 0.903920 H\n0.713335 0.128778 0.453242 H\n0.871222 0.286665 0.046758 H\n0.286665 0.871222 0.546758 H\n0.128778 0.713335 0.953242 H\n0.843968 0.265581 0.345785 H\n0.734419 0.156032 0.154215 H\n0.156032 0.734419 0.654215 H\n0.265581 0.843968 0.845785 H\n0.402537 0.501044 0.465964 H\n0.498956 0.597463 0.034036 H\n0.597463 0.498956 0.534036 H\n0.501044 0.402537 0.965964 H\n0.284769 0.345499 0.453879 H\n0.654501 0.715231 0.046121 H\n0.715231 0.654501 0.546121 H\n0.345499 0.284769 0.953879 H\n0.323093 0.489215 0.337764 H\n0.510785 0.676907 0.162236 H\n0.676907 0.510785 0.662236 H\n0.489215 0.323093 0.837764 H\n0.843110 0.665203 0.829446 H\n0.334797 0.156890 0.670554 H\n0.156890 0.334797 0.170554 H\n0.665203 0.843110 0.329446 H\n0.730653 0.496697 0.883176 H\n0.503303 0.269347 0.616824 H\n0.269347 0.503303 0.116824 H\n0.496697 0.730653 0.383176 H\n0.816343 0.583459 0.986550 H\n0.416541 0.183657 0.513450 H\n0.183657 0.416541 0.013450 H\n0.583459 0.816343 0.486550 H\n0.819631 0.185079 0.424888 C\n0.814921 0.180369 0.075112 C\n0.180369 0.814921 0.575112 C\n0.185079 0.819631 0.924888 C\n0.311809 0.451349 0.435830 C\n0.548651 0.688191 0.064170 C\n0.688191 0.548651 0.564170 C\n0.451349 0.311809 0.935830 C\n0.927684 0.530590 0.856409 C\n0.469410 0.072316 0.643591 C\n0.072316 0.469410 0.143591 C\n0.530590 0.927684 0.356409 C\n0.824073 0.571644 0.890713 C\n0.428356 0.175927 0.609287 C\n0.175927 0.428356 0.109287 C\n0.571644 0.824073 0.390713 C\n0.394733 0.605267 0.750000 I\n0.605267 0.394733 0.250000 I\n0.106240 0.207851 0.802915 I\n0.792149 0.893760 0.697085 I\n0.893760 0.792149 0.197085 I\n0.207851 0.106240 0.302915 I\n0.012058 0.498361 0.828090 N\n0.501639 0.987942 0.671910 N\n0.987942 0.501639 0.171910 N\n0.498361 0.012058 0.328090 N\n0.793725 0.364420 0.578696 O\n0.635580 0.206275 0.921304 O\n0.206275 0.635580 0.421304 O\n0.364420 0.793725 0.078696 O\n0.040027 0.373939 0.465914 O\n0.626061 0.959973 0.034086 O\n0.959973 0.626061 0.534086 O\n0.373939 0.040027 0.965914 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "As-C-Cu-H-I-N-O",
"density": 2.7809153143879164,
"density_atomic": 0.06529206975590833,
"volume": 1286.5268372411915,
"volume_molar": 9.223387744504839,
"formula_full": "Cu6 As8 H36 C16 I6 N4 O8",
"formula_reduced": "Cu3As4H18C8I3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -446.29117965,
"energy_per_atom": -5.312990233928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.07717965000006,
"band_gap": 2.778,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.967000Z",
"spacegroup": 15
}
]
}