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=12122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12120",
"results": [
{
"id": "mp-772514",
"created_at": "2022-09-04T14:44:27.565469Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.607648 0.000000 0.000000\n0.000000 8.987391 0.000000\n0.000000 0.192701 10.383852\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.249994 0.082500 0.629380 Na\n0.252208 0.083293 0.131049 Na\n0.001952 0.259737 0.374714 Na\n0.000582 0.261050 0.874643 Na\n0.498730 0.260820 0.874496 Na\n0.501952 0.740263 0.625286 Na\n0.500582 0.738950 0.125357 Na\n0.998730 0.739180 0.125504 Na\n0.749994 0.917500 0.370620 Na\n0.752208 0.916707 0.868951 Na\n0.495859 0.269877 0.372062 Li\n0.995859 0.730123 0.627938 Li\n0.749335 0.355301 0.641301 Fe\n0.748006 0.354713 0.144069 Fe\n0.249335 0.644699 0.358699 Fe\n0.248006 0.645287 0.855931 Fe\n0.249046 0.414780 0.598137 P\n0.249263 0.413617 0.101621 P\n0.749046 0.585220 0.401863 P\n0.749263 0.586383 0.898379 P\n0.753752 0.056481 0.614910 C\n0.749342 0.059933 0.116486 C\n0.253752 0.943519 0.385090 C\n0.249342 0.940067 0.883514 C\n0.268012 0.087410 0.391664 O\n0.249823 0.083505 0.891191 O\n0.749588 0.120395 0.726645 O\n0.749122 0.122854 0.228475 O\n0.743387 0.139378 0.510857 O\n0.748959 0.143122 0.012513 O\n0.061618 0.317893 0.637694 O\n0.436905 0.324753 0.646818 O\n0.060576 0.318986 0.142475 O\n0.436070 0.318210 0.145365 O\n0.261427 0.428073 0.447981 O\n0.736155 0.428340 0.343374 O\n0.250733 0.433265 0.951994 O\n0.749560 0.432846 0.835574 O\n0.236155 0.571660 0.656626 O\n0.761427 0.571927 0.552019 O\n0.249560 0.567154 0.164426 O\n0.750733 0.566735 0.048006 O\n0.561618 0.682107 0.362306 O\n0.936905 0.675247 0.353182 O\n0.560576 0.681014 0.857525 O\n0.936070 0.681790 0.854635 O\n0.243387 0.860622 0.489143 O\n0.248959 0.856878 0.987487 O\n0.249588 0.879605 0.273355 O\n0.249122 0.877146 0.771525 O\n0.768012 0.912590 0.608336 O\n0.749823 0.916495 0.108809 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.927331283637009,
"density_atomic": 0.08432654724296591,
"volume": 616.6504108151727,
"volume_molar": 7.1414530262323,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.84057522,
"energy_per_atom": -7.054626446538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.58057522,
"band_gap": 3.6439,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.239000Z",
"spacegroup": 4
},
{
"id": "mp-1204154",
"created_at": "2022-09-04T14:44:27.334777Z",
"structure_string": "K4 Co2 C8 S8 N8 O6\n1.0\n5.734296 0.000000 0.000000\n0.000000 12.550264 0.000000\n0.000000 0.000000 12.888746\nK Co C S N O\n4 2 8 8 8 6\ndirect\n0.215824 0.651816 0.137525 K\n0.215824 0.348184 0.862475 K\n0.784176 0.848184 0.637525 K\n0.784176 0.151816 0.362475 K\n0.251196 0.500000 0.500000 Co\n0.748804 0.000000 0.000000 Co\n0.929387 0.663321 0.385289 C\n0.929387 0.336679 0.614711 C\n0.070613 0.836679 0.885289 C\n0.070613 0.163321 0.114711 C\n0.437123 0.922979 0.181733 C\n0.437123 0.077021 0.818267 C\n0.562877 0.577021 0.681733 C\n0.562877 0.422979 0.318267 C\n0.746386 0.739513 0.313203 S\n0.746386 0.260487 0.686797 S\n0.253614 0.760487 0.813203 S\n0.253614 0.239513 0.186797 S\n0.261475 0.888226 0.273190 S\n0.261475 0.111774 0.726810 S\n0.738525 0.611774 0.773190 S\n0.738525 0.388226 0.226810 S\n0.054010 0.609600 0.435567 N\n0.054010 0.390400 0.564433 N\n0.945990 0.890400 0.935567 N\n0.945990 0.109600 0.064433 N\n0.567381 0.948246 0.114252 N\n0.567381 0.051754 0.885748 N\n0.432619 0.551754 0.614252 N\n0.432619 0.448246 0.385748 N\n0.760402 0.696561 0.201376 O\n0.760402 0.303439 0.798624 O\n0.239598 0.803439 0.701376 O\n0.239598 0.196561 0.298624 O\n0.842593 0.000000 0.500000 O\n0.157407 0.500000 0.000000 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Co",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-K-N-O-S",
"density": 1.4946786331773259,
"density_atomic": 0.03881136052039962,
"volume": 927.5634638233838,
"volume_molar": 15.516438174937738,
"formula_full": "K4 Co2 C8 S8 N8 O6",
"formula_reduced": "K2CoC4S4N4O3",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -230.45653816,
"energy_per_atom": -6.401570504444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.17053816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.767000Z",
"spacegroup": 18
},
{
"id": "mp-1221479",
"created_at": "2022-09-04T14:44:29.402205Z",
"structure_string": "Na6 Mn4 Cu2 H20 S8 O34\n1.0\n-7.657902 0.000000 1.452647\n0.021722 0.000000 -7.879864\n0.000000 -14.567968 0.000000\nNa Mn Cu H S O\n6 4 2 20 8 34\ndirect\n0.150327 0.783937 0.751808 Na\n0.849673 0.216063 0.251808 Na\n0.467081 0.192588 0.401582 Na\n0.532919 0.807412 0.901582 Na\n0.513641 0.802643 0.592228 Na\n0.486359 0.197357 0.092228 Na\n0.763942 0.343401 0.613923 Mn\n0.236058 0.656599 0.113923 Mn\n0.235305 0.656882 0.385287 Mn\n0.764695 0.343118 0.885287 Mn\n0.305494 0.279042 0.749742 Cu\n0.694506 0.720958 0.249742 Cu\n0.692191 0.561909 0.474440 H\n0.307809 0.438091 0.974440 H\n0.308173 0.438102 0.525550 H\n0.691827 0.561898 0.025550 H\n0.864292 0.129711 0.481481 H\n0.135708 0.870289 0.981481 H\n0.135656 0.871285 0.518086 H\n0.864344 0.128715 0.018086 H\n0.045671 0.198161 0.535257 H\n0.954329 0.801839 0.035257 H\n0.954097 0.802456 0.464314 H\n0.045903 0.197544 0.964314 H\n0.807824 0.444664 0.429512 H\n0.192176 0.555336 0.929512 H\n0.191371 0.554595 0.570301 H\n0.808629 0.445405 0.070301 H\n0.883262 0.011401 0.747508 H\n0.116738 0.988599 0.247508 H\n0.811292 0.825712 0.707222 H\n0.188708 0.174288 0.207222 H\n0.051760 0.384743 0.749692 S\n0.948240 0.615257 0.249692 S\n0.512493 0.526306 0.749353 S\n0.487507 0.473694 0.249353 S\n0.349356 0.132457 0.620514 S\n0.650644 0.867543 0.120514 S\n0.650498 0.867080 0.380062 S\n0.349502 0.132920 0.880062 S\n0.035389 0.496799 0.665386 O\n0.964611 0.503201 0.165386 O\n0.964410 0.504566 0.334443 O\n0.035590 0.495434 0.834443 O\n0.917515 0.188316 0.537885 O\n0.082485 0.811684 0.037885 O\n0.081853 0.808738 0.462894 O\n0.918147 0.191262 0.962894 O\n0.634724 0.542182 0.665420 O\n0.365276 0.457818 0.165420 O\n0.372871 0.466102 0.334960 O\n0.627129 0.533898 0.834960 O\n0.545282 0.131413 0.606834 O\n0.454718 0.868587 0.106834 O\n0.454728 0.867607 0.394478 O\n0.545273 0.132393 0.894478 O\n0.441601 0.692544 0.749514 O\n0.558399 0.307456 0.249514 O\n0.874331 0.253052 0.749512 O\n0.125669 0.746948 0.249512 O\n0.890656 0.888507 0.752724 O\n0.109344 0.111493 0.252724 O\n0.288424 0.215581 0.534512 O\n0.711576 0.784419 0.034512 O\n0.712281 0.784888 0.466326 O\n0.287719 0.215112 0.966326 O\n0.714248 0.440921 0.476021 O\n0.285752 0.559079 0.976021 O\n0.285770 0.559025 0.524152 O\n0.714230 0.440975 0.024152 O\n0.263748 0.942342 0.618218 O\n0.736252 0.057658 0.118218 O\n0.735426 0.057148 0.381758 O\n0.264574 0.942852 0.881758 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mn-Na-O-S",
"density": 2.4672097042995764,
"density_atomic": 0.08422312925120021,
"volume": 878.6185060791419,
"volume_molar": 7.1502220512831185,
"formula_full": "Na6 Mn4 Cu2 H20 S8 O34",
"formula_reduced": "Na3Mn2CuH10S4O17",
"formula_anonymous": "AB2C3D4E10F17",
"energy": -442.30303407,
"energy_per_atom": -5.977068027972973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.27303407,
"band_gap": 3.9056,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9987753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.058000Z",
"spacegroup": 4
},
{
"id": "mp-1214744",
"created_at": "2022-09-04T14:44:27.617037Z",
"structure_string": "Ba2 Ca2 Tb1 Ti3 Cu2 O14\n1.0\n3.913338 0.000000 0.000000\n0.000000 3.913338 0.000000\n0.000000 0.000000 19.692372\nBa Ca Tb Ti Cu O\n2 2 1 3 2 14\ndirect\n0.500000 0.500000 0.307043 Ba\n0.500000 0.500000 0.692957 Ba\n0.500000 0.500000 0.102380 Ca\n0.500000 0.500000 0.897620 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.198948 Ti\n0.000000 0.000000 0.801052 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.412556 Cu\n0.000000 0.000000 0.587444 Cu\n0.000000 0.500000 0.428692 O\n0.000000 0.500000 0.571308 O\n0.500000 0.000000 0.571308 O\n0.500000 0.000000 0.428692 O\n0.000000 0.000000 0.098142 O\n0.000000 0.000000 0.901858 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.297671 O\n0.000000 0.000000 0.702329 O\n0.000000 0.500000 0.193549 O\n0.000000 0.500000 0.806451 O\n0.500000 0.000000 0.806451 O\n0.500000 0.000000 0.193549 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Tb",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Tb-Ti",
"density": 5.552617723170505,
"density_atomic": 0.07958266718612818,
"volume": 301.57320492750927,
"volume_molar": 7.56715120632411,
"formula_full": "Ba2 Ca2 Tb1 Ti3 Cu2 O14",
"formula_reduced": "Ba2Ca2TbTi3(CuO7)2",
"formula_anonymous": "AB2C2D2E3F14",
"energy": -186.10155244,
"energy_per_atom": -7.754231351666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.48355244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2623391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.036000Z",
"spacegroup": 123
},
{
"id": "mp-707294",
"created_at": "2022-09-04T14:44:24.941717Z",
"structure_string": "Zn4 P8 H60 C20 N4 O36\n1.0\n10.461894 0.000000 0.000000\n0.000000 10.659129 0.000000\n0.000000 0.000000 11.909916\nZn P H C N O\n4 8 60 20 4 36\ndirect\n0.447199 0.705627 0.377656 Zn\n0.052801 0.294373 0.877656 Zn\n0.947199 0.794373 0.622344 Zn\n0.552801 0.205627 0.122344 Zn\n0.690142 0.655837 0.542581 P\n0.809858 0.344163 0.042581 P\n0.190142 0.844163 0.457419 P\n0.309858 0.155837 0.957419 P\n0.486594 0.933580 0.201628 P\n0.013406 0.066420 0.701628 P\n0.986594 0.566420 0.798372 P\n0.513406 0.433580 0.298372 P\n0.717459 0.547792 0.382655 H\n0.782541 0.452208 0.882655 H\n0.217459 0.952208 0.617345 H\n0.282541 0.047792 0.117345 H\n0.464655 0.813928 0.045491 H\n0.035345 0.186072 0.545491 H\n0.964655 0.686072 0.954509 H\n0.535345 0.313928 0.454509 H\n0.753223 0.545661 0.693480 H\n0.746777 0.454339 0.193480 H\n0.253223 0.954339 0.306520 H\n0.246777 0.045661 0.806520 H\n0.731671 0.971438 0.688973 H\n0.768329 0.028562 0.188973 H\n0.231671 0.528562 0.311027 H\n0.268329 0.471439 0.811027 H\n0.469747 0.043763 0.485659 H\n0.030253 0.956237 0.985659 H\n0.969747 0.456237 0.514341 H\n0.530253 0.543763 0.014341 H\n0.638554 0.021071 0.493164 H\n0.861446 0.978929 0.993164 H\n0.138554 0.478929 0.506836 H\n0.361446 0.521071 0.006836 H\n0.530756 0.880444 0.626972 H\n0.969244 0.119556 0.126972 H\n0.030756 0.619556 0.373028 H\n0.469244 0.380444 0.873028 H\n0.449526 0.010656 0.691079 H\n0.050474 0.989344 0.191079 H\n0.949526 0.489344 0.308921 H\n0.550474 0.510656 0.808921 H\n0.574591 0.172140 0.790780 H\n0.925409 0.827860 0.290780 H\n0.074591 0.327860 0.209220 H\n0.425409 0.672140 0.709220 H\n0.745869 0.156920 0.796762 H\n0.754131 0.843080 0.296762 H\n0.245869 0.343080 0.203238 H\n0.254131 0.656920 0.703238 H\n0.764190 0.178921 0.591403 H\n0.735810 0.821079 0.091403 H\n0.264190 0.321079 0.408597 H\n0.235810 0.678921 0.908597 H\n0.681321 0.311153 0.647046 H\n0.818679 0.688847 0.147046 H\n0.181321 0.188847 0.352954 H\n0.318679 0.811153 0.852954 H\n0.625529 0.832476 0.812657 H\n0.874471 0.167524 0.312657 H\n0.125529 0.667524 0.187343 H\n0.374471 0.332476 0.687343 H\n0.713361 0.952417 0.883921 H\n0.786639 0.047583 0.383921 H\n0.213361 0.547583 0.116079 H\n0.286639 0.452417 0.616079 H\n0.542666 0.964873 0.872584 H\n0.957334 0.035127 0.372584 H\n0.042666 0.535127 0.127416 H\n0.457334 0.464873 0.627416 H\n0.553905 0.056076 0.538876 C\n0.946095 0.943924 0.038876 C\n0.053905 0.443924 0.461124 C\n0.446095 0.556076 0.961124 C\n0.535843 0.981004 0.645985 C\n0.964157 0.018996 0.145985 C\n0.035843 0.518996 0.354015 C\n0.464157 0.481004 0.854015 C\n0.660515 0.142442 0.744865 C\n0.839485 0.857558 0.244865 C\n0.160515 0.357558 0.255135 C\n0.339485 0.642442 0.755135 C\n0.675404 0.209702 0.633296 C\n0.824596 0.790298 0.133296 C\n0.175404 0.290298 0.366704 C\n0.324596 0.709702 0.866704 C\n0.630268 0.932806 0.831404 C\n0.869732 0.067194 0.331404 C\n0.130268 0.567194 0.168596 C\n0.369732 0.432806 0.668596 C\n0.646351 0.003399 0.724340 N\n0.853649 0.996601 0.224340 N\n0.146351 0.496601 0.275660 N\n0.353649 0.503399 0.775660 N\n0.575038 0.049060 0.208501 O\n0.924962 0.950940 0.708501 O\n0.075038 0.450940 0.791499 O\n0.424962 0.549060 0.291499 O\n0.525530 0.841579 0.293952 O\n0.974470 0.158421 0.793952 O\n0.025530 0.658421 0.706048 O\n0.474470 0.341579 0.206048 O\n0.765709 0.608928 0.435626 O\n0.734291 0.391072 0.935626 O\n0.265709 0.891072 0.564374 O\n0.234291 0.108928 0.064374 O\n0.550850 0.686172 0.514396 O\n0.949150 0.313828 0.014396 O\n0.050850 0.813828 0.485604 O\n0.449150 0.186172 0.985604 O\n0.763415 0.766261 0.592141 O\n0.736585 0.233739 0.092141 O\n0.263415 0.733739 0.407859 O\n0.236585 0.266261 0.907859 O\n0.342461 0.963575 0.203214 O\n0.157539 0.036425 0.703214 O\n0.842461 0.536425 0.796786 O\n0.657539 0.463575 0.296786 O\n0.521504 0.876899 0.079872 O\n0.978496 0.123101 0.579872 O\n0.021504 0.623101 0.920128 O\n0.478496 0.376899 0.420128 O\n0.684999 0.544125 0.630952 O\n0.815001 0.455875 0.130952 O\n0.184999 0.955875 0.369048 O\n0.315001 0.044125 0.869048 O\n0.566991 0.188196 0.560973 O\n0.933009 0.811804 0.060973 O\n0.066991 0.311804 0.439027 O\n0.433009 0.688196 0.939027 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8030604033306499,
"density_atomic": 0.09938782786218726,
"volume": 1328.1304445352532,
"volume_molar": 6.059233700479294,
"formula_full": "Zn4 P8 H60 C20 N4 O36",
"formula_reduced": "ZnP2H15C5NO9",
"formula_anonymous": "ABC2D5E9F15",
"energy": -790.58060477,
"energy_per_atom": -5.989247005833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -764.40460477,
"band_gap": 4.7839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.706000Z",
"spacegroup": 19
},
{
"id": "mp-1219608",
"created_at": "2022-09-04T14:44:57.788593Z",
"structure_string": "Rb1 La1 Ti1 Nb1 O6 F1\n1.0\n3.872434 0.000000 0.000000\n0.000000 3.915958 0.000000\n0.000000 0.000000 11.289405\nRb La Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.502072 Rb\n0.500000 0.500000 0.000254 La\n0.000000 0.000000 0.794030 Ti\n0.000000 0.000000 0.205124 Nb\n0.000000 0.000000 0.643127 O\n0.000000 0.000000 0.365400 O\n0.500000 0.000000 0.834063 O\n0.500000 0.000000 0.164655 O\n0.000000 0.500000 0.163319 O\n0.000000 0.000000 0.997676 O\n0.000000 0.500000 0.830279 F\n",
"nsites": 11,
"nelements": 6,
"elements": [
"Rb",
"La",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-La-Nb-O-Rb-Ti",
"density": 4.657203304210191,
"density_atomic": 0.06425391316564914,
"volume": 171.19579894910933,
"volume_molar": 9.372410898110877,
"formula_full": "Rb1 La1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbLaTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -91.85064906000002,
"energy_per_atom": -8.350059005454547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.26664906,
"band_gap": 1.0761000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.394000Z",
"spacegroup": 25
},
{
"id": "mp-757236",
"created_at": "2022-09-04T14:44:57.697247Z",
"structure_string": "Li6 Mn1 Ni1 P2 C2 O14\n1.0\n8.515213 0.102122 0.000275\n0.454047 4.978701 0.000006\n0.000212 -0.000006 6.499774\nLi Mn Ni P C O\n6 1 1 2 2 14\ndirect\n0.102368 0.791051 0.249886 Li\n0.271171 0.263783 0.018139 Li\n0.271162 0.263788 0.481754 Li\n0.728753 0.733947 0.517651 Li\n0.728708 0.733996 0.982336 Li\n0.895468 0.208306 0.749993 Li\n0.658717 0.220606 0.250017 Mn\n0.333036 0.792119 0.750113 Ni\n0.407876 0.729416 0.250019 P\n0.586298 0.264769 0.750056 P\n0.043740 0.683425 0.749984 C\n0.963987 0.322587 0.249954 C\n0.071393 0.933197 0.750033 O\n0.107225 0.389937 0.249843 O\n0.166538 0.502632 0.749939 O\n0.307263 0.839756 0.062476 O\n0.307282 0.839824 0.437578 O\n0.422462 0.160072 0.750070 O\n0.422003 0.415089 0.250039 O\n0.563310 0.579536 0.750008 O\n0.576365 0.817144 0.249983 O\n0.691913 0.159679 0.934692 O\n0.691915 0.159580 0.565421 O\n0.844571 0.509983 0.250052 O\n0.901360 0.611568 0.749986 O\n0.935123 0.074211 0.249976 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Ni-O-P",
"density": 2.8066592611226433,
"density_atomic": 0.09445800965648574,
"volume": 275.2545823753208,
"volume_molar": 6.375468614996912,
"formula_full": "Li6 Mn1 Ni1 P2 C2 O14",
"formula_reduced": "Li6MnNiP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -186.13889481,
"energy_per_atom": -7.159188261923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.31189481,
"band_gap": 2.3725,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9998694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.317000Z",
"spacegroup": 6
},
{
"id": "mp-1238563",
"created_at": "2022-09-04T14:44:30.205025Z",
"structure_string": "H32 Au2 C24 S4 N6 O8\n1.0\n5.902412 0.000000 0.000000\n-1.520488 9.061487 0.000000\n-1.905361 -4.128313 16.095752\nH Au C S N O\n32 2 24 4 6 8\ndirect\n0.933336 0.914290 0.292309 H\n0.066664 0.085710 0.707691 H\n0.890673 0.949639 0.396878 H\n0.109327 0.050361 0.603122 H\n0.276740 0.775844 0.934886 H\n0.723260 0.224156 0.065114 H\n0.077396 0.627653 0.952434 H\n0.922604 0.372347 0.047566 H\n0.378897 0.399715 0.353608 H\n0.621103 0.600285 0.646392 H\n0.325802 0.539367 0.440912 H\n0.674198 0.460633 0.559088 H\n0.131258 0.357286 0.404120 H\n0.868742 0.642714 0.595880 H\n0.111782 0.344814 0.218098 H\n0.888218 0.655186 0.781902 H\n0.880598 0.295500 0.274737 H\n0.119402 0.704500 0.725263 H\n0.865057 0.436174 0.215703 H\n0.134943 0.563826 0.784297 H\n0.814144 0.490843 0.393010 H\n0.185856 0.509157 0.606990 H\n0.012951 0.671315 0.427981 H\n0.987049 0.328685 0.572019 H\n0.818966 0.628310 0.330601 H\n0.181034 0.371690 0.669399 H\n0.147723 0.687706 0.264593 H\n0.852277 0.312294 0.735407 H\n0.358503 0.716311 0.356689 H\n0.641497 0.283689 0.643311 H\n0.372891 0.578492 0.262801 H\n0.627109 0.421508 0.737199 H\n0.115761 0.982892 0.149634 Au\n0.884239 0.017108 0.850366 Au\n0.404750 0.083521 0.337731 C\n0.595250 0.916479 0.662269 C\n0.213890 0.038943 0.378135 C\n0.786110 0.961057 0.621865 C\n0.608675 0.776076 0.073348 C\n0.391325 0.223924 0.926652 C\n0.387138 0.689818 0.031530 C\n0.612862 0.310182 0.968470 C\n0.548999 0.167013 0.418141 C\n0.451001 0.832987 0.581859 C\n0.348928 0.116193 0.460915 C\n0.651072 0.883807 0.539085 C\n0.610149 0.687583 0.136913 C\n0.389851 0.312417 0.863087 C\n0.376012 0.592624 0.091060 C\n0.623988 0.407376 0.908940 C\n0.246004 0.446995 0.386112 C\n0.753996 0.553005 0.613888 C\n0.980901 0.387434 0.253687 C\n0.019099 0.612566 0.746313 C\n0.922672 0.581423 0.373465 C\n0.077328 0.418577 0.626535 C\n0.257191 0.633153 0.301279 C\n0.742809 0.366847 0.698721 C\n0.463832 0.061183 0.239560 S\n0.536168 0.938817 0.760440 S\n0.783539 0.922837 0.052023 S\n0.216461 0.077163 0.947977 S\n0.997791 0.962355 0.353684 N\n0.002209 0.037645 0.646316 N\n0.243145 0.692162 0.965297 N\n0.756855 0.307838 0.034703 N\n0.101679 0.512159 0.328432 N\n0.898321 0.487841 0.671568 N\n0.744833 0.250021 0.440638 O\n0.255167 0.749979 0.559362 O\n0.311575 0.134260 0.533706 O\n0.688425 0.865740 0.466294 O\n0.742786 0.692177 0.200731 O\n0.257214 0.307823 0.799269 O\n0.235616 0.483044 0.098940 O\n0.764384 0.516956 0.901060 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"O"
],
"chemical_system": "Au-C-H-N-O-S",
"density": 2.0344827405085266,
"density_atomic": 0.08828223669781207,
"volume": 860.8753339603994,
"volume_molar": 6.821463734107282,
"formula_full": "H32 Au2 C24 S4 N6 O8",
"formula_reduced": "H16AuC12S2N3O4",
"formula_anonymous": "AB2C3D4E12F16",
"energy": -468.7964009399999,
"energy_per_atom": -6.168373696578946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.1224009399999,
"band_gap": 2.3215,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161947,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.571000Z",
"spacegroup": 2
},
{
"id": "mp-690847",
"created_at": "2022-09-04T14:44:31.620384Z",
"structure_string": "As4 H8 C8 N4 Cl8 O4\n1.0\n2.765248 -7.231618 0.000000\n2.765248 7.231618 0.000000\n0.000000 0.000000 17.456933\nAs H C N Cl O\n4 8 8 4 8 4\ndirect\n0.373560 0.626440 0.708054 As\n0.626440 0.373560 0.291946 As\n0.126440 0.873560 0.208054 As\n0.873560 0.126440 0.791946 As\n0.839142 0.514074 0.840062 H\n0.514074 0.839142 0.159938 H\n0.014074 0.339142 0.340062 H\n0.339142 0.014074 0.659938 H\n0.160858 0.485926 0.159938 H\n0.485926 0.160858 0.840062 H\n0.985926 0.660858 0.659938 H\n0.660858 0.985926 0.340062 H\n0.637331 0.362669 0.863296 C\n0.362669 0.637331 0.136704 C\n0.862669 0.137331 0.363296 C\n0.137331 0.862669 0.636704 C\n0.531224 0.468776 0.974117 C\n0.468776 0.531224 0.025883 C\n0.968776 0.031224 0.474117 C\n0.031224 0.968776 0.525883 C\n0.585625 0.414375 0.921267 N\n0.414375 0.585625 0.078733 N\n0.914375 0.085625 0.421267 N\n0.085625 0.914375 0.578733 N\n0.251912 0.748088 0.838899 Cl\n0.748088 0.251912 0.161101 Cl\n0.248088 0.751912 0.338899 Cl\n0.751912 0.248088 0.661101 Cl\n0.458756 0.541244 0.595578 Cl\n0.541244 0.458756 0.404422 Cl\n0.041244 0.958756 0.095578 Cl\n0.958756 0.041244 0.904422 Cl\n0.690632 0.809368 0.750000 O\n0.809368 0.690632 0.250000 O\n0.309368 0.190632 0.250000 O\n0.190632 0.309368 0.750000 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"As",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "As-C-Cl-H-N-O",
"density": 1.9205051469856749,
"density_atomic": 0.05156262230709995,
"volume": 698.180162086965,
"volume_molar": 11.679275588686997,
"formula_full": "As4 H8 C8 N4 Cl8 O4",
"formula_reduced": "AsH2C2NCl2O",
"formula_anonymous": "ABCD2E2F2",
"energy": -201.98044228,
"energy_per_atom": -5.610567841111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.87644228,
"band_gap": 0.4762,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.295000Z",
"spacegroup": 64
},
{
"id": "mp-1235151",
"created_at": "2022-09-04T14:44:08.377529Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.075784 -6.154398 -0.138011\n4.730452 -3.187037 -2.477065\n4.637240 -3.005911 5.527580\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.944734 0.515029 0.482839 Ba\n0.601587 0.133010 0.109744 Li\n0.597189 0.092000 0.739045 V\n0.378982 0.880108 0.285141 V\n0.041582 0.012586 0.975189 Ni\n0.005250 0.504919 0.007994 Ni\n0.506877 0.560308 0.976006 Ni\n0.267444 0.737189 0.720758 H\n0.757770 0.258734 0.261225 H\n0.249201 0.225949 0.810201 O\n0.717168 0.224557 0.832825 O\n0.742401 0.777637 0.174927 O\n0.251069 0.766368 0.176876 O\n0.729537 0.748033 0.811702 O\n0.246279 0.243082 0.202047 O\n0.388252 0.773430 0.521481 O\n0.702225 0.162317 0.500523 O\n0.208566 0.710225 0.866036 O\n0.788886 0.299519 0.120439 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Li",
"V",
"Ni",
"H",
"O"
],
"chemical_system": "Ba-H-Li-Ni-O-V",
"density": 4.2246356629958886,
"density_atomic": 0.08273736280069759,
"volume": 229.6423206740136,
"volume_molar": 7.278623050273516,
"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
"formula_reduced": "BaLiV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -131.32294690999998,
"energy_per_atom": -6.911734047894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.42994691,
"band_gap": 1.2119999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9946798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.807000Z",
"spacegroup": 1
},
{
"id": "mp-1201326",
"created_at": "2022-09-04T14:44:02.026290Z",
"structure_string": "Si8 Te4 H88 Pt2 C32 Cl4\n1.0\n3.442701 12.629466 0.000000\n-3.442701 12.629466 0.000000\n0.000000 1.938567 20.873463\nSi Te H Pt C Cl\n8 4 88 2 32 4\ndirect\n0.392227 0.933073 0.358429 Si\n0.066927 0.607773 0.141571 Si\n0.607773 0.066927 0.641571 Si\n0.933073 0.392227 0.858429 Si\n0.395125 0.755873 0.612892 Si\n0.244127 0.604875 0.887108 Si\n0.604875 0.244127 0.387108 Si\n0.755873 0.395125 0.112892 Si\n0.698842 0.626746 0.494063 Te\n0.373254 0.301158 0.005937 Te\n0.301158 0.373254 0.505937 Te\n0.626746 0.698842 0.994063 Te\n0.321034 0.016473 0.474439 H\n0.983527 0.678966 0.025561 H\n0.678966 0.983527 0.525561 H\n0.016473 0.321034 0.974439 H\n0.491604 0.964422 0.439871 H\n0.035578 0.508396 0.060129 H\n0.508396 0.035578 0.560129 H\n0.964422 0.491604 0.939871 H\n0.680224 0.632517 0.620804 H\n0.367483 0.319776 0.879196 H\n0.319776 0.367483 0.379196 H\n0.632517 0.680224 0.120804 H\n0.460163 0.887976 0.592169 H\n0.112024 0.539837 0.907831 H\n0.539837 0.112024 0.407831 H\n0.887976 0.460163 0.092169 H\n0.580397 0.702592 0.268222 H\n0.297408 0.419603 0.231778 H\n0.419603 0.297408 0.731778 H\n0.702592 0.580397 0.768222 H\n0.667281 0.570466 0.342742 H\n0.429534 0.332719 0.157258 H\n0.332719 0.429534 0.657258 H\n0.570466 0.667281 0.842742 H\n0.742607 0.633106 0.314867 H\n0.366894 0.257393 0.185133 H\n0.257393 0.366894 0.685133 H\n0.633106 0.742607 0.814867 H\n0.433613 0.072849 0.304575 H\n0.927151 0.566387 0.195425 H\n0.566387 0.927151 0.695425 H\n0.072849 0.433613 0.804575 H\n0.181902 0.271358 0.334412 H\n0.728642 0.818098 0.165588 H\n0.818098 0.728642 0.665588 H\n0.271358 0.181902 0.834412 H\n0.262769 0.146269 0.263356 H\n0.853731 0.737231 0.236644 H\n0.737231 0.853731 0.736644 H\n0.146269 0.262769 0.763356 H\n0.134520 0.045686 0.314302 H\n0.954314 0.865480 0.185698 H\n0.865480 0.954314 0.685698 H\n0.045686 0.134520 0.814302 H\n0.051168 0.156270 0.389702 H\n0.843730 0.948832 0.110298 H\n0.948832 0.843730 0.610298 H\n0.156270 0.051168 0.889702 H\n0.230726 0.900756 0.385929 H\n0.099244 0.769274 0.114071 H\n0.769274 0.099244 0.614071 H\n0.900756 0.230726 0.885929 H\n0.656889 0.431122 0.674619 H\n0.568878 0.343111 0.825381 H\n0.343111 0.568878 0.325381 H\n0.431122 0.656889 0.174619 H\n0.668198 0.395450 0.592666 H\n0.604550 0.331802 0.907334 H\n0.331802 0.604550 0.407334 H\n0.395450 0.668198 0.092666 H\n0.476549 0.503388 0.644864 H\n0.496612 0.523451 0.855136 H\n0.523451 0.496612 0.355136 H\n0.503388 0.476549 0.144864 H\n0.129117 0.886935 0.563566 H\n0.113065 0.870883 0.936434 H\n0.870883 0.113065 0.436434 H\n0.886935 0.129117 0.063566 H\n0.302771 0.790792 0.504023 H\n0.209208 0.697229 0.995977 H\n0.697229 0.209208 0.495977 H\n0.790791 0.302771 0.004023 H\n0.116546 0.030592 0.537368 H\n0.969408 0.883454 0.962632 H\n0.883454 0.969408 0.462632 H\n0.030592 0.116546 0.037368 H\n0.145042 0.929312 0.700381 H\n0.070688 0.854958 0.799619 H\n0.854958 0.070688 0.299619 H\n0.929312 0.145042 0.200381 H\n0.140888 0.066731 0.675757 H\n0.933269 0.859112 0.824243 H\n0.859112 0.933269 0.324243 H\n0.066731 0.140888 0.175757 H\n0.333779 0.849049 0.726628 H\n0.150951 0.666221 0.773372 H\n0.666221 0.150951 0.273372 H\n0.849049 0.333779 0.226628 H\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.453672 0.915387 0.442232 C\n0.084613 0.546328 0.057768 C\n0.546328 0.084613 0.557768 C\n0.915387 0.453672 0.942232 C\n0.551856 0.740002 0.588599 C\n0.259998 0.448144 0.911401 C\n0.448144 0.259998 0.411401 C\n0.740002 0.551856 0.088599 C\n0.617386 0.685875 0.317410 C\n0.314125 0.382614 0.182590 C\n0.382614 0.314125 0.682590 C\n0.685875 0.617386 0.817410 C\n0.308919 0.125146 0.311232 C\n0.874854 0.691081 0.188768 C\n0.691081 0.874854 0.688768 C\n0.125146 0.308919 0.811232 C\n0.182721 0.016423 0.362965 C\n0.983577 0.817279 0.137035 C\n0.817279 0.983577 0.637035 C\n0.016423 0.182721 0.862965 C\n0.565709 0.496958 0.632971 C\n0.503042 0.434291 0.867029 C\n0.434291 0.503042 0.367029 C\n0.496958 0.565709 0.132971 C\n0.220354 0.876613 0.548279 C\n0.123387 0.779646 0.951721 C\n0.779646 0.123387 0.451721 C\n0.876613 0.220354 0.048279 C\n0.240247 0.915031 0.686069 C\n0.084969 0.759753 0.813931 C\n0.759753 0.084969 0.313931 C\n0.915031 0.240247 0.186069 C\n0.902123 0.677653 0.405729 Cl\n0.322347 0.097877 0.094271 Cl\n0.097877 0.322347 0.594271 Cl\n0.677653 0.902123 0.905729 Cl\n",
"nsites": 138,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pt",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Pt-Si-Te",
"density": 1.5919000137267088,
"density_atomic": 0.07602742659198161,
"volume": 1815.1344348482057,
"volume_molar": 7.921010916651409,
"formula_full": "Si8 Te4 H88 Pt2 C32 Cl4",
"formula_reduced": "Si4Te2H44Pt(C8Cl)2",
"formula_anonymous": "AB2C2D4E16F44",
"energy": -699.74643015,
"energy_per_atom": -5.070626305434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.29043015,
"band_gap": 2.1648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1927452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.266000Z",
"spacegroup": 15
},
{
"id": "mp-1202532",
"created_at": "2022-09-04T14:44:03.331725Z",
"structure_string": "Ni2 H48 C12 S12 Br4 N24\n1.0\n0.000000 -9.064394 0.000000\n-11.841597 -4.532197 0.000000\n-0.493858 -4.532197 -12.390361\nNi H C S Br N\n2 48 12 12 4 24\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.831951 0.581707 0.237037 H\n0.349305 0.081707 0.737037 H\n0.168049 0.418293 0.762963 H\n0.650695 0.918293 0.262963 H\n0.884047 0.546703 0.102526 H\n0.466724 0.046703 0.602526 H\n0.115953 0.453297 0.897474 H\n0.533276 0.953297 0.397474 H\n0.013270 0.612452 0.298457 H\n0.075821 0.112452 0.798457 H\n0.986730 0.387548 0.701543 H\n0.924179 0.887548 0.201543 H\n0.212814 0.609528 0.211037 H\n0.966621 0.109528 0.711037 H\n0.787186 0.390472 0.788963 H\n0.033379 0.890472 0.288963 H\n0.494194 0.132811 0.889764 H\n0.483231 0.632811 0.389764 H\n0.505806 0.867189 0.110236 H\n0.516769 0.367189 0.610236 H\n0.657655 0.040563 0.935289 H\n0.366494 0.540563 0.435289 H\n0.342345 0.959437 0.064711 H\n0.633506 0.459437 0.564711 H\n0.794022 0.251469 0.975313 H\n0.979197 0.751469 0.475313 H\n0.205978 0.748531 0.024687 H\n0.020803 0.248531 0.524687 H\n0.822861 0.105259 0.984562 H\n0.087317 0.605259 0.484562 H\n0.177139 0.894741 0.015438 H\n0.912683 0.394741 0.515438 H\n0.219103 0.240405 0.155930 H\n0.384562 0.740405 0.655930 H\n0.780897 0.759595 0.844070 H\n0.615438 0.259595 0.344070 H\n0.331541 0.315100 0.054221 H\n0.299137 0.815100 0.554221 H\n0.668459 0.684900 0.945779 H\n0.700863 0.184900 0.445779 H\n0.318059 0.301421 0.367815 H\n0.012705 0.801421 0.867815 H\n0.681941 0.698579 0.632185 H\n0.987295 0.198579 0.132185 H\n0.223496 0.225595 0.326298 H\n0.224612 0.725595 0.826298 H\n0.776504 0.774405 0.673702 H\n0.775388 0.274405 0.173702 H\n0.065275 0.576450 0.142148 C\n0.216127 0.076450 0.642148 C\n0.934725 0.423550 0.857852 C\n0.783873 0.923550 0.357852 C\n0.636797 0.207418 0.924310 C\n0.231474 0.707418 0.424310 C\n0.363203 0.792582 0.075690 C\n0.768526 0.292582 0.575690 C\n0.347878 0.314133 0.205274 C\n0.132715 0.814133 0.705274 C\n0.652122 0.685867 0.794726 C\n0.867285 0.185867 0.294726 C\n0.204122 0.558818 0.013577 S\n0.223483 0.058818 0.513577 S\n0.795878 0.441182 0.986423 S\n0.776517 0.941182 0.486423 S\n0.525209 0.342555 0.892317 S\n0.239919 0.842555 0.392317 S\n0.474791 0.657445 0.107683 S\n0.760081 0.157445 0.607683 S\n0.477491 0.393562 0.173053 S\n0.955894 0.893562 0.673053 S\n0.522509 0.606438 0.826947 S\n0.044106 0.106438 0.326947 S\n0.196162 0.106105 0.951469 Br\n0.746263 0.606105 0.451469 Br\n0.803838 0.893895 0.048531 Br\n0.253737 0.393895 0.548531 Br\n0.916177 0.566131 0.162000 N\n0.355692 0.066131 0.662000 N\n0.083823 0.433869 0.838000 N\n0.644308 0.933869 0.338000 N\n0.099127 0.602927 0.223261 N\n0.074684 0.102927 0.723261 N\n0.900873 0.397073 0.776739 N\n0.925316 0.897073 0.276739 N\n0.598949 0.119816 0.908599 N\n0.372637 0.619816 0.408599 N\n0.401051 0.880184 0.091401 N\n0.627363 0.380184 0.591401 N\n0.763993 0.185888 0.961820 N\n0.088298 0.685888 0.461820 N\n0.236007 0.814112 0.038180 N\n0.911702 0.314112 0.538180 N\n0.290364 0.291362 0.133796 N\n0.284477 0.791362 0.633796 N\n0.709636 0.708638 0.866204 N\n0.715523 0.208638 0.366204 N\n0.302671 0.271405 0.306230 N\n0.119694 0.771405 0.806230 N\n0.697329 0.728595 0.693770 N\n0.880306 0.228595 0.193770 N\n",
"nsites": 102,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Ni-S",
"density": 1.686147638300644,
"density_atomic": 0.07669501916487903,
"volume": 1329.942949498719,
"volume_molar": 7.8520623967165255,
"formula_full": "Ni2 H48 C12 S12 Br4 N24",
"formula_reduced": "NiH24C6S6(BrN6)2",
"formula_anonymous": "AB2C6D6E12F24",
"energy": -584.11509668,
"energy_per_atom": -5.726618594901961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.27909668,
"band_gap": 1.0839,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.250614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.298000Z",
"spacegroup": 15
}
]
}