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=total_magnetization&page=65",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=63",
"results": [
{
"id": "mp-722900",
"created_at": "2022-09-04T14:40:08.728216Z",
"structure_string": "Ca16 H48 N16 O80\n1.0\n8.887239 0.000000 0.000000\n0.000000 14.182362 0.000000\n0.000000 0.000000 14.641834\nCa H N O\n16 48 16 80\ndirect\n0.485735 0.268387 0.053032 Ca\n0.014265 0.768387 0.946968 Ca\n0.985735 0.731613 0.446968 Ca\n0.514265 0.231613 0.553032 Ca\n0.514265 0.731613 0.946968 Ca\n0.985735 0.231613 0.053032 Ca\n0.014265 0.268387 0.553032 Ca\n0.485735 0.768387 0.446968 Ca\n0.486837 0.271189 0.801348 Ca\n0.013163 0.771189 0.198652 Ca\n0.986837 0.728811 0.698652 Ca\n0.513163 0.228811 0.301348 Ca\n0.513163 0.728811 0.198652 Ca\n0.986837 0.228811 0.801348 Ca\n0.013163 0.271189 0.301348 Ca\n0.486837 0.771189 0.698652 Ca\n0.591572 0.403738 0.191119 H\n0.908428 0.903738 0.808881 H\n0.091572 0.596262 0.308881 H\n0.408428 0.096262 0.691119 H\n0.408428 0.596262 0.808881 H\n0.091572 0.096262 0.191119 H\n0.908428 0.403738 0.691119 H\n0.591572 0.903738 0.308881 H\n0.740182 0.333542 0.179651 H\n0.759818 0.833542 0.820349 H\n0.240182 0.666458 0.320349 H\n0.259818 0.166458 0.679651 H\n0.259818 0.666458 0.820349 H\n0.240182 0.166458 0.179651 H\n0.759818 0.333542 0.679651 H\n0.740182 0.833542 0.320349 H\n0.415222 0.101533 0.162222 H\n0.084778 0.601533 0.837778 H\n0.915222 0.898467 0.337778 H\n0.584778 0.398467 0.662222 H\n0.584778 0.898467 0.837778 H\n0.915222 0.398467 0.162222 H\n0.084778 0.101533 0.662222 H\n0.415222 0.601533 0.337778 H\n0.429038 0.115353 0.925221 H\n0.070962 0.615353 0.074779 H\n0.929038 0.884647 0.574779 H\n0.570962 0.384647 0.425221 H\n0.570962 0.884647 0.074779 H\n0.929038 0.384647 0.925221 H\n0.070962 0.115353 0.425221 H\n0.429038 0.615353 0.574779 H\n0.604038 0.410327 0.927850 H\n0.895962 0.910327 0.072150 H\n0.104038 0.589673 0.572150 H\n0.395962 0.089673 0.427850 H\n0.395962 0.589673 0.072150 H\n0.104038 0.089673 0.927850 H\n0.895962 0.410327 0.427850 H\n0.604038 0.910327 0.572150 H\n0.756010 0.331024 0.925805 H\n0.743990 0.831024 0.074195 H\n0.256010 0.668976 0.574195 H\n0.243990 0.168976 0.425805 H\n0.243990 0.668976 0.074195 H\n0.256010 0.168976 0.925805 H\n0.743990 0.331024 0.425805 H\n0.756010 0.831024 0.574195 H\n0.737798 0.088108 0.055202 N\n0.762202 0.588108 0.944798 N\n0.237798 0.911892 0.444798 N\n0.262202 0.411892 0.555202 N\n0.262202 0.911892 0.944798 N\n0.237798 0.411892 0.055202 N\n0.762202 0.088108 0.555202 N\n0.737798 0.588108 0.444798 N\n0.730498 0.090527 0.810213 N\n0.769502 0.590527 0.189787 N\n0.230498 0.909473 0.689787 N\n0.269502 0.409473 0.310213 N\n0.269502 0.909473 0.189787 N\n0.230498 0.409473 0.810213 N\n0.769502 0.090527 0.310213 N\n0.730498 0.590527 0.689787 N\n0.872249 0.058571 0.062905 O\n0.627751 0.558571 0.937095 O\n0.372249 0.941429 0.437095 O\n0.127751 0.441429 0.562905 O\n0.127751 0.941429 0.937095 O\n0.372249 0.441429 0.062905 O\n0.627751 0.058571 0.562905 O\n0.872249 0.558571 0.437095 O\n0.626817 0.035689 0.054305 O\n0.873183 0.535689 0.945695 O\n0.126817 0.964311 0.445695 O\n0.373183 0.464311 0.554305 O\n0.373183 0.964311 0.945695 O\n0.126817 0.464311 0.054305 O\n0.873183 0.035689 0.554305 O\n0.626817 0.535689 0.445695 O\n0.721188 0.178869 0.047683 O\n0.778812 0.678869 0.952317 O\n0.221188 0.821131 0.452317 O\n0.278812 0.321131 0.547683 O\n0.278812 0.821131 0.952317 O\n0.221188 0.321131 0.047683 O\n0.778812 0.178869 0.547683 O\n0.721188 0.678869 0.452317 O\n0.862337 0.056117 0.813672 O\n0.637663 0.556117 0.186328 O\n0.362337 0.943883 0.686328 O\n0.137663 0.443883 0.313672 O\n0.137663 0.943883 0.186328 O\n0.362337 0.443883 0.813672 O\n0.637663 0.056117 0.313672 O\n0.862337 0.556117 0.686328 O\n0.614413 0.043024 0.819238 O\n0.885587 0.543024 0.180762 O\n0.114413 0.956976 0.680762 O\n0.385587 0.456976 0.319238 O\n0.385587 0.956976 0.180762 O\n0.114413 0.456976 0.819238 O\n0.885587 0.043024 0.319238 O\n0.614413 0.543024 0.680762 O\n0.720982 0.180815 0.796575 O\n0.779018 0.680815 0.203425 O\n0.220982 0.819185 0.703425 O\n0.279018 0.319185 0.296575 O\n0.279018 0.819185 0.203425 O\n0.220982 0.319185 0.796575 O\n0.779018 0.180815 0.296575 O\n0.720982 0.680815 0.703425 O\n0.615594 0.336529 0.184870 O\n0.884406 0.836529 0.815130 O\n0.115594 0.663471 0.315130 O\n0.384406 0.163471 0.684870 O\n0.384406 0.663471 0.815130 O\n0.115594 0.163471 0.184870 O\n0.884406 0.336529 0.684870 O\n0.615594 0.836529 0.315130 O\n0.395080 0.168882 0.171099 O\n0.104920 0.668882 0.828901 O\n0.895080 0.831118 0.328901 O\n0.604920 0.331118 0.671099 O\n0.604920 0.831118 0.828901 O\n0.895080 0.331118 0.171099 O\n0.104920 0.168882 0.671099 O\n0.395080 0.668882 0.328901 O\n0.389920 0.179861 0.926126 O\n0.110080 0.679861 0.073874 O\n0.889920 0.820139 0.573874 O\n0.610080 0.320139 0.426126 O\n0.610080 0.820139 0.073874 O\n0.889920 0.320139 0.926126 O\n0.110080 0.179861 0.426126 O\n0.389920 0.679861 0.573874 O\n0.616102 0.341655 0.925874 O\n0.883898 0.841655 0.074126 O\n0.116102 0.658345 0.574126 O\n0.383898 0.158345 0.425874 O\n0.383898 0.658345 0.074126 O\n0.116102 0.158345 0.925874 O\n0.883898 0.341655 0.425874 O\n0.616102 0.841655 0.574126 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 1.9738453169966734,
"density_atomic": 0.08669799977075031,
"volume": 1845.4866366361075,
"volume_molar": 6.946112685326008,
"formula_full": "Ca16 H48 N16 O80",
"formula_reduced": "CaH3NO5",
"formula_anonymous": "ABC3D5",
"energy": -984.24337012,
"energy_per_atom": -6.15152106325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -929.28337012,
"band_gap": 3.4121,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.265000Z",
"spacegroup": 61
},
{
"id": "mp-755022",
"created_at": "2022-09-04T14:39:35.971570Z",
"structure_string": "Li4 Co2 O2 F6\n1.0\n4.609739 2.723536 -0.022353\n-4.609733 2.723526 0.022358\n-0.298702 0.000006 6.024537\nLi Co O F\n4 2 2 6\ndirect\n0.276467 0.688131 0.683267 Li\n0.311869 0.723533 0.183268 Li\n0.664034 0.359709 0.837954 Li\n0.640293 0.335964 0.337956 Li\n0.912940 0.951616 0.026360 Co\n0.048385 0.087055 0.526361 Co\n0.973189 0.183637 0.794655 O\n0.816361 0.026812 0.294654 O\n0.498730 0.698207 0.937076 F\n0.301793 0.501270 0.437074 F\n0.419555 0.099621 0.598941 F\n0.900379 0.580461 0.098943 F\n0.901424 0.665412 0.621741 F\n0.334583 0.098574 0.121748 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.2019032925242006,
"density_atomic": 0.09257003444270594,
"volume": 151.23684553304312,
"volume_molar": 6.505496942131164,
"formula_full": "Li4 Co2 O2 F6",
"formula_reduced": "Li2CoOF3",
"formula_anonymous": "ABC2D3",
"energy": -77.76703495,
"energy_per_atom": -5.554788210714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.34503495,
"band_gap": 0.9122,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.152000Z",
"spacegroup": 9
},
{
"id": "mp-584134",
"created_at": "2022-09-04T14:42:20.893341Z",
"structure_string": "Li2 Bi2 P4 O14\n1.0\n-6.578126 0.000000 0.000000\n-0.234128 -6.672792 0.000000\n2.878653 0.638191 6.123565\nLi Bi P O\n2 2 4 14\ndirect\n0.770042 0.651188 0.921512 Li\n0.229958 0.348812 0.078488 Li\n0.807693 0.143557 0.247655 Bi\n0.192307 0.856443 0.752345 Bi\n0.260647 0.853522 0.234948 P\n0.739353 0.146478 0.765052 P\n0.685060 0.642079 0.357814 P\n0.314940 0.357921 0.642186 P\n0.684664 0.970737 0.864883 O\n0.139073 0.922407 0.380976 O\n0.865113 0.309598 0.955314 O\n0.721462 0.754984 0.192954 O\n0.406517 0.573824 0.733616 O\n0.485088 0.759354 0.404481 O\n0.134887 0.690402 0.044686 O\n0.593483 0.426176 0.266384 O\n0.315336 0.029263 0.135117 O\n0.278538 0.245016 0.807046 O\n0.879072 0.648325 0.587309 O\n0.514912 0.240646 0.595519 O\n0.860927 0.077593 0.619024 O\n0.120928 0.351675 0.412691 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.817025290462875,
"density_atomic": 0.08184809454327382,
"volume": 268.7906190457299,
"volume_molar": 7.357704285731466,
"formula_full": "Li2 Bi2 P4 O14",
"formula_reduced": "LiBiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.79609748,
"energy_per_atom": -7.172549885454544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.17809748,
"band_gap": 3.6507,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.378000Z",
"spacegroup": 2
},
{
"id": "mp-1101213",
"created_at": "2022-09-04T14:40:59.811461Z",
"structure_string": "V2 Ni2 P4 O16\n1.0\n-0.038453 -0.000006 4.804090\n9.923059 0.000003 -0.090213\n0.000002 5.827286 -0.000007\nV Ni P O\n2 2 4 16\ndirect\n0.549833 0.778172 0.250002 V\n0.450161 0.221833 0.750002 V\n0.050466 0.726029 0.749998 Ni\n0.949533 0.273992 0.250000 Ni\n0.421892 0.089905 0.250002 P\n0.578064 0.910158 0.750002 P\n0.889980 0.403220 0.749999 P\n0.109959 0.596769 0.249996 P\n0.676920 0.058894 0.750002 O\n0.323181 0.941160 0.249999 O\n0.734146 0.103158 0.250004 O\n0.265864 0.896851 0.750000 O\n0.204305 0.372297 0.749999 O\n0.795677 0.627640 0.249994 O\n0.157946 0.447577 0.250000 O\n0.842109 0.552323 0.749997 O\n0.281220 0.166240 0.039636 O\n0.281217 0.166239 0.460367 O\n0.718801 0.833803 0.539644 O\n0.718800 0.833806 0.960365 O\n0.733820 0.325526 0.951490 O\n0.733817 0.325526 0.548508 O\n0.266144 0.674440 0.048538 O\n0.266144 0.674442 0.451455 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-V",
"density": 3.5817644954326147,
"density_atomic": 0.08640120585823063,
"volume": 277.7739009728618,
"volume_molar": 6.969973046303645,
"formula_full": "V2 Ni2 P4 O16",
"formula_reduced": "VNi(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -188.02822166,
"energy_per_atom": -7.834509235833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.55422166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.966000Z",
"spacegroup": 11
},
{
"id": "mp-1245046",
"created_at": "2022-09-04T14:42:01.699372Z",
"structure_string": "Ga50 N50\n1.0\n11.806677 0.150982 0.163350\n0.140906 11.855036 0.383672\n0.154919 0.377080 11.333906\nGa N\n50 50\ndirect\n0.041534 0.939263 0.481230 Ga\n0.056324 0.837061 0.220810 Ga\n0.825067 0.847305 0.927531 Ga\n0.197640 0.909128 0.810701 Ga\n0.161938 0.094948 0.119524 Ga\n0.233552 0.520232 0.768753 Ga\n0.609301 0.773961 0.755092 Ga\n0.934969 0.080096 0.220971 Ga\n0.352993 0.163621 0.573464 Ga\n0.453314 0.094059 0.121688 Ga\n0.414573 0.893158 0.679498 Ga\n0.327621 0.074099 0.870432 Ga\n0.530192 0.338721 0.118665 Ga\n0.796407 0.340909 0.297092 Ga\n0.121392 0.209273 0.381156 Ga\n0.687058 0.054572 0.898212 Ga\n0.215208 0.007952 0.583229 Ga\n0.503320 0.510289 0.824087 Ga\n0.146839 0.754684 0.664518 Ga\n0.901912 0.190784 0.438058 Ga\n0.784632 0.927164 0.447919 Ga\n0.488413 0.399304 0.554908 Ga\n0.897980 0.539603 0.435781 Ga\n0.865973 0.143172 0.984496 Ga\n0.325768 0.307188 0.340563 Ga\n0.368676 0.752841 0.883885 Ga\n0.933339 0.590718 0.170352 Ga\n0.090462 0.374917 0.195573 Ga\n0.538084 0.886959 0.309547 Ga\n0.676250 0.150753 0.117616 Ga\n0.888541 0.350188 0.839489 Ga\n0.764820 0.225441 0.635181 Ga\n0.504166 0.085264 0.720363 Ga\n0.003693 0.711808 0.436522 Ga\n0.333903 0.883279 0.085860 Ga\n0.014892 0.511674 0.714969 Ga\n0.753840 0.531811 0.701761 Ga\n0.873012 0.766895 0.690346 Ga\n0.895158 0.628720 0.939968 Ga\n0.772700 0.797708 0.213690 Ga\n0.677301 0.428959 0.463618 Ga\n0.731387 0.403490 0.015675 Ga\n0.007557 0.953080 0.963039 Ga\n0.330853 0.315784 0.756804 Ga\n0.584648 0.892179 0.014399 Ga\n0.394367 0.675907 0.623996 Ga\n0.277541 0.841919 0.436723 Ga\n0.634023 0.693501 0.499130 Ga\n0.611364 0.306233 0.810293 Ga\n0.651459 0.658629 0.966497 Ga\n0.601632 0.168174 0.456913 N\n0.316234 0.348647 0.961987 N\n0.396923 0.049551 0.379876 N\n0.993289 0.799019 0.581033 N\n0.120435 0.818574 0.373309 N\n0.890421 0.610836 0.759500 N\n0.484123 0.380511 0.726975 N\n0.633160 0.605601 0.790616 N\n0.753669 0.021286 0.201124 N\n0.281010 0.557916 0.116174 N\n0.575393 0.388636 0.954175 N\n0.529480 0.771762 0.919603 N\n0.173243 0.519901 0.417586 N\n0.754467 0.557219 0.525741 N\n0.043408 0.286680 0.637271 N\n0.960787 0.025285 0.712413 N\n0.072117 0.188828 0.216412 N\n0.639216 0.561748 0.278130 N\n0.374682 0.307687 0.500650 N\n0.716474 0.795026 0.056061 N\n0.110407 0.729883 0.083448 N\n0.098062 0.751490 0.983938 N\n0.272183 0.315174 0.046334 N\n0.045819 0.975699 0.129554 N\n0.377055 0.672434 0.306103 N\n0.367157 0.607985 0.803027 N\n0.756380 0.363377 0.734467 N\n0.484435 0.927445 0.147353 N\n0.404605 0.588291 0.347327 N\n0.139778 0.522356 0.933905 N\n0.590328 0.553266 0.195383 N\n0.918676 0.024516 0.400313 N\n0.713447 0.945199 0.281326 N\n0.216270 0.516061 0.504597 N\n0.306818 0.061586 0.047009 N\n0.922636 0.740774 0.253912 N\n0.357533 0.593505 0.069310 N\n0.063021 0.480032 0.982257 N\n0.095908 0.179392 0.950305 N\n0.904099 0.466640 0.287380 N\n0.699381 0.310823 0.160311 N\n0.605504 0.154912 0.360162 N\n0.371575 0.110617 0.299533 N\n0.135890 0.261504 0.638615 N\n0.907915 0.103074 0.732057 N\n0.645121 0.154071 0.757640 N\n0.756660 0.842008 0.772728 N\n0.105997 0.248957 0.877326 N\n0.407762 0.357151 0.212163 N\n0.768028 0.555309 0.024300 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.388335575388051,
"density_atomic": 0.06312497129748489,
"volume": 1584.1591361481435,
"volume_molar": 9.540029304124124,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -563.4648252999999,
"energy_per_atom": -5.634648252999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.4148253,
"band_gap": 0.0411999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.441000Z",
"spacegroup": 1
},
{
"id": "mp-625830",
"created_at": "2022-09-04T14:39:47.676751Z",
"structure_string": "Zn4 H8 O8\n1.0\n4.871765 0.000000 0.000000\n0.000000 5.063481 0.000000\n0.000000 0.000000 8.752255\nZn H O\n4 8 8\ndirect\n0.067570 0.642226 0.123390 Zn\n0.932430 0.142226 0.376610 Zn\n0.567570 0.857774 0.876610 Zn\n0.432430 0.357774 0.623390 Zn\n0.257409 0.175215 0.158357 H\n0.742591 0.675215 0.341643 H\n0.757409 0.324785 0.841643 H\n0.242591 0.824785 0.658357 H\n0.030919 0.641940 0.847283 H\n0.969081 0.141940 0.652717 H\n0.530919 0.858060 0.152717 H\n0.469081 0.358060 0.347283 H\n0.188286 0.316113 0.228961 O\n0.811714 0.816113 0.271039 O\n0.688286 0.183887 0.771039 O\n0.311714 0.683887 0.728961 O\n0.879131 0.611773 0.922884 O\n0.120869 0.111773 0.577116 O\n0.379131 0.888227 0.077116 O\n0.620869 0.388227 0.422884 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"H",
"O"
],
"chemical_system": "H-O-Zn",
"density": 3.0587462109941654,
"density_atomic": 0.0926348744991593,
"volume": 215.90140978904773,
"volume_molar": 6.500943400160438,
"formula_full": "Zn4 H8 O8",
"formula_reduced": "Zn(HO)2",
"formula_anonymous": "AB2C2",
"energy": -101.51179033,
"energy_per_atom": -5.0755895165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.01579033,
"band_gap": 2.9697,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.123000Z",
"spacegroup": 19
},
{
"id": "mp-1032040",
"created_at": "2022-09-04T14:40:36.887950Z",
"structure_string": "Ba1 Mg6 Zn1 O8\n1.0\n8.844736 0.000000 0.000000\n0.000000 4.658433 0.000000\n0.000000 0.000000 4.658433\nBa Mg Zn O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.264909 -0.000000 0.500000 Mg\n0.735091 0.000000 0.500000 Mg\n0.264909 0.500000 -0.000000 Mg\n0.735091 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Zn\n0.254431 0.000000 0.000000 O\n0.745569 -0.000000 -0.000000 O\n0.282540 0.500000 0.500000 O\n0.717460 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Zn",
"O"
],
"chemical_system": "Ba-Mg-O-Zn",
"density": 4.122903751442383,
"density_atomic": 0.08335955756263282,
"volume": 191.93959838352407,
"volume_molar": 7.2242954930215655,
"formula_full": "Ba1 Mg6 Zn1 O8",
"formula_reduced": "BaMg6ZnO8",
"formula_anonymous": "ABC6D8",
"energy": -92.23752555,
"energy_per_atom": -5.764845346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.74152555,
"band_gap": 2.8727,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.603000Z",
"spacegroup": 123
},
{
"id": "mp-1200316",
"created_at": "2022-09-04T14:40:28.120842Z",
"structure_string": "Sn4 Hg1 B44 H124 C24 N8 Cl2\n1.0\n-7.898025 -7.898025 10.755277\n-7.898025 7.898025 -10.755277\n7.898025 -7.898025 -10.755277\nSn Hg B H C N Cl\n4 1 44 124 24 8 2\ndirect\n0.768362 0.947378 0.947378 Sn\n0.231638 0.179017 0.179017 Sn\n-0.000000 0.052622 0.820983 Sn\n-0.000000 0.820983 0.052622 Sn\n-0.000000 -0.000000 -0.000000 Hg\n0.669415 0.943010 0.026494 B\n0.330585 0.357079 0.273595 B\n0.083484 0.056990 0.726405 B\n0.916516 0.642921 0.973506 B\n0.916516 0.973506 0.642921 B\n0.083484 0.726405 0.056990 B\n0.669415 0.026494 0.943010 B\n0.330585 0.273595 0.357079 B\n0.605981 0.810089 0.945072 B\n0.394019 0.339091 0.204108 B\n0.134984 0.189911 0.795892 B\n0.865016 0.660909 0.054928 B\n0.865016 0.054928 0.660909 B\n0.134984 0.795892 0.189911 B\n0.605981 0.945072 0.810089 B\n0.394019 0.204108 0.339091 B\n0.566927 0.811402 0.811402 B\n0.433073 0.244475 0.244475 B\n0.000000 0.188598 0.755525 B\n0.000000 0.755525 0.188598 B\n0.457495 0.759769 0.839527 B\n0.542505 0.382032 0.302274 B\n0.079758 0.240231 0.697726 B\n0.920242 0.617968 0.160473 B\n0.920242 0.160473 0.617968 B\n0.079758 0.697726 0.240231 B\n0.457495 0.839527 0.759769 B\n0.542505 0.302274 0.382032 B\n0.518171 0.837641 0.966566 B\n0.481829 0.448395 0.319469 B\n0.128925 0.162359 0.680531 B\n0.871075 0.551605 0.033434 B\n0.871075 0.033434 0.551605 B\n0.128925 0.680531 0.162359 B\n0.518171 0.966566 0.837641 B\n0.481829 0.319469 0.448395 B\n0.555796 0.965368 0.965368 B\n0.444204 0.409572 0.409572 B\n-0.000000 0.034632 0.590428 B\n-0.000000 0.590428 0.034632 B\n0.425058 0.852949 0.852949 B\n0.574942 0.427891 0.427891 B\n-0.000000 0.147051 0.572109 B\n0.000000 0.572109 0.147051 B\n0.544652 0.269191 0.917630 H\n0.455348 0.372979 0.724540 H\n0.648439 0.730809 0.275460 H\n0.351561 0.627021 0.082370 H\n0.351561 0.082370 0.627021 H\n0.648439 0.275460 0.730809 H\n0.544652 0.917630 0.269191 H\n0.455348 0.724540 0.372979 H\n0.435656 0.160196 0.025700 H\n0.564344 0.590044 0.724540 H\n0.865504 0.839804 0.275460 H\n0.134496 0.409956 0.974300 H\n0.134496 0.974300 0.409956 H\n0.865504 0.275460 0.839804 H\n0.435656 0.025700 0.160196 H\n0.564344 0.724540 0.590044 H\n0.735746 0.978017 0.120699 H\n0.264254 0.384954 0.242271 H\n0.142683 0.021983 0.757729 H\n0.857317 0.615046 0.879301 H\n0.857317 0.879301 0.615046 H\n0.142683 0.757729 0.021983 H\n0.735746 0.120699 0.978017 H\n0.264254 0.242271 0.384954 H\n0.627020 0.749852 0.981168 H\n0.372980 0.354148 0.122832 H\n0.231316 0.250148 0.877168 H\n0.768684 0.645852 0.018832 H\n0.768684 0.018832 0.645852 H\n0.231316 0.877168 0.250148 H\n0.627020 0.981168 0.749852 H\n0.372980 0.122832 0.354148 H\n0.559701 0.751820 0.751820 H\n0.440299 0.192119 0.192119 H\n-0.000000 0.248180 0.807881 H\n0.000000 0.807881 0.248180 H\n0.380577 0.666970 0.802982 H\n0.619423 0.422404 0.286393 H\n0.136012 0.333030 0.713607 H\n0.863988 0.577596 0.197018 H\n0.863988 0.197018 0.577596 H\n0.136012 0.713607 0.333030 H\n0.380577 0.802982 0.666970 H\n0.619423 0.286393 0.422404 H\n0.484697 0.800178 0.020106 H\n0.515303 0.535408 0.315481 H\n0.219928 0.199822 0.684519 H\n0.780072 0.464592 0.979894 H\n0.780072 0.979894 0.464592 H\n0.219928 0.684519 0.199822 H\n0.484697 0.020106 0.800178 H\n0.515303 0.315481 0.535408 H\n0.548336 0.017543 0.017543 H\n0.451664 0.469207 0.469207 H\n-0.000000 0.982457 0.530793 H\n0.000000 0.530793 0.982457 H\n0.326601 0.826325 0.826325 H\n0.673399 0.499724 0.499724 H\n0.000000 0.173675 0.500276 H\n0.000000 0.500276 0.173675 H\n0.359024 0.162971 0.895939 H\n0.640976 0.536915 0.803947 H\n0.732968 0.837029 0.196053 H\n0.267032 0.463085 0.104061 H\n0.267032 0.104061 0.463085 H\n0.732968 0.196053 0.837029 H\n0.359024 0.895939 0.162971 H\n0.640976 0.803947 0.536915 H\n0.438733 0.101555 0.925186 H\n0.561267 0.486453 0.662822 H\n0.823631 0.898445 0.337178 H\n0.176369 0.513547 0.074814 H\n0.176369 0.074814 0.513547 H\n0.823631 0.337178 0.898445 H\n0.438733 0.925186 0.101555 H\n0.561267 0.662822 0.486453 H\n0.467469 0.348555 0.966305 H\n0.532531 0.498836 0.881085 H\n0.617751 0.651445 0.118915 H\n0.382249 0.501164 0.033695 H\n0.382249 0.033695 0.501164 H\n0.617751 0.118915 0.651445 H\n0.467469 0.966305 0.348555 H\n0.532531 0.881085 0.498836 H\n0.551476 0.353567 0.097893 H\n0.448524 0.546417 0.802092 H\n0.744326 0.646433 0.197908 H\n0.255674 0.453583 0.902107 H\n0.255674 0.902107 0.453583 H\n0.744326 0.197908 0.646433 H\n0.551476 0.097893 0.353567 H\n0.448524 0.802092 0.546417 H\n0.630083 0.429108 0.043678 H\n0.369917 0.413595 0.799025 H\n0.614569 0.570892 0.200975 H\n0.385431 0.586405 0.956322 H\n0.385431 0.956322 0.586405 H\n0.614569 0.200975 0.570892 H\n0.630083 0.043678 0.429108 H\n0.369917 0.799025 0.413595 H\n0.653257 0.206229 0.034418 H\n0.346743 0.381162 0.552972 H\n0.828189 0.793771 0.447028 H\n0.171811 0.618838 0.965582 H\n0.171811 0.965582 0.618838 H\n0.828189 0.447028 0.793771 H\n0.653257 0.034418 0.206229 H\n0.346743 0.552972 0.381162 H\n0.735422 0.348048 0.081632 H\n0.264578 0.346210 0.612626 H\n0.733584 0.651952 0.387374 H\n0.266416 0.653790 0.918368 H\n0.266416 0.918368 0.653790 H\n0.733584 0.387374 0.651952 H\n0.735422 0.081632 0.348048 H\n0.264578 0.612626 0.346210 H\n0.659442 0.272612 0.137011 H\n0.340558 0.477569 0.613170 H\n0.864399 0.727388 0.386830 H\n0.135601 0.522431 0.862989 H\n0.135601 0.862989 0.522431 H\n0.864399 0.386830 0.727388 H\n0.659442 0.137011 0.272612 H\n0.340558 0.613170 0.477569 H\n0.436372 0.164725 0.955744 C\n0.563628 0.519373 0.728354 C\n0.791019 0.835275 0.271646 C\n0.208981 0.480627 0.044256 C\n0.208981 0.044256 0.480627 C\n0.791019 0.271646 0.835275 C\n0.436372 0.955744 0.164725 C\n0.563628 0.728354 0.519373 C\n0.549323 0.356651 0.026383 C\n0.450677 0.477060 0.807328 C\n0.669731 0.643349 0.192672 C\n0.330269 0.522940 0.973617 C\n0.330269 0.973617 0.522940 C\n0.669731 0.192672 0.643349 C\n0.549323 0.026383 0.356651 C\n0.450677 0.807328 0.477060 C\n0.657384 0.273727 0.065477 C\n0.342616 0.408093 0.616342 C\n0.791750 0.726273 0.383658 C\n0.208250 0.591907 0.934523 C\n0.208250 0.934523 0.591907 C\n0.791750 0.383658 0.726273 C\n0.657384 0.065477 0.273727 C\n0.342616 0.616342 0.408093 C\n0.547302 0.266494 0.986137 N\n0.452698 0.438835 0.719192 N\n0.719642 0.733506 0.280808 N\n0.280358 0.561165 0.013863 N\n0.280358 0.013863 0.561165 N\n0.719642 0.280808 0.733506 N\n0.547302 0.986137 0.266494 N\n0.452698 0.719192 0.438835 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n",
"nsites": 207,
"nelements": 7,
"elements": [
"Sn",
"Hg",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-Hg-N-Sn",
"density": 1.0811891857090015,
"density_atomic": 0.07713504654154345,
"volume": 2683.605044414069,
"volume_molar": 7.8072692375398915,
"formula_full": "Sn4 Hg1 B44 H124 C24 N8 Cl2",
"formula_reduced": "Sn4HgB44H124C24(N4Cl)2",
"formula_anonymous": "AB2C4D8E24F44G124",
"energy": -1058.6891647900002,
"energy_per_atom": -5.114440409613527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.46116479,
"band_gap": 2.3413,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.503000Z",
"spacegroup": 121
},
{
"id": "mp-759813",
"created_at": "2022-09-04T14:41:13.672381Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n1.462476 0.856895 4.850532\n-2.920937 5.194417 -0.036553\n-6.173440 -6.853961 4.933557\nLi Ti V O\n8 4 4 16\ndirect\n0.999987 0.500002 0.500004 Li\n0.500007 0.749999 0.999997 Li\n0.999987 0.000002 0.500004 Li\n0.500012 0.249998 0.999996 Li\n0.500014 0.250008 0.499996 Li\n0.999990 0.500012 0.000006 Li\n0.500013 0.750006 0.499996 Li\n0.999991 0.000012 0.000006 Li\n0.249985 0.624972 0.250011 Ti\n0.750026 0.874959 0.749983 Ti\n0.249984 0.124967 0.250011 Ti\n0.750025 0.374953 0.749983 Ti\n0.749981 0.375008 0.249993 V\n0.250021 0.625012 0.750000 V\n0.749980 0.875008 0.249993 V\n0.250022 0.125012 0.750001 V\n0.895171 0.684019 0.368009 O\n0.395247 0.934019 0.868014 O\n0.895170 0.184011 0.368009 O\n0.395247 0.434014 0.868014 O\n0.604763 0.065999 0.131989 O\n0.104825 0.315996 0.631986 O\n0.604763 0.566004 0.131989 O\n0.104825 0.816005 0.631987 O\n0.364843 0.432249 0.364533 O\n0.864838 0.682251 0.864536 O\n0.364825 0.932251 0.364537 O\n0.864822 0.182251 0.864537 O\n0.135166 0.317749 0.135472 O\n0.635161 0.567749 0.635472 O\n0.135183 0.817748 0.135470 O\n0.635179 0.067746 0.635467 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.8821285635272407,
"density_atomic": 0.10585308084044974,
"volume": 302.3057972987387,
"volume_molar": 5.689150199678226,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.38095769,
"energy_per_atom": -7.8244049278125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.58895769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.718000Z",
"spacegroup": 10
},
{
"id": "mp-1024045",
"created_at": "2022-09-04T14:41:46.081067Z",
"structure_string": "Mg3 Zn1 O4\n1.0\n4.280078 0.000000 0.000000\n0.000000 4.280078 0.000000\n0.000000 0.000000 4.280078\nMg Zn O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Zn",
"density": 4.284856651718768,
"density_atomic": 0.102031656143447,
"volume": 78.40703858371901,
"volume_molar": 5.902227786573838,
"formula_full": "Mg3 Zn1 O4",
"formula_reduced": "Mg3ZnO4",
"formula_anonymous": "AB3C4",
"energy": -47.49456326,
"energy_per_atom": -5.9368204075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.74656326,
"band_gap": 2.8325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.495000Z",
"spacegroup": 221
},
{
"id": "mp-2247",
"created_at": "2022-09-04T14:40:33.941808Z",
"structure_string": "Ag2 N6\n1.0\n-2.706668 3.182683 3.342178\n2.706668 -3.182683 3.342178\n2.706668 3.182683 -3.342178\nAg N\n2 6\ndirect\n0.750000 0.500000 0.250000 Ag\n0.250000 0.500000 0.750000 Ag\n0.906584 0.093463 0.186879 N\n0.593416 0.280294 0.686879 N\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.093416 0.906537 0.813121 N\n0.406584 0.719706 0.313121 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ag",
"N"
],
"chemical_system": "Ag-N",
"density": 4.322439136641746,
"density_atomic": 0.06946596076247445,
"volume": 115.16431806585773,
"volume_molar": 8.669196674025077,
"formula_full": "Ag2 N6",
"formula_reduced": "AgN3",
"formula_anonymous": "AB3",
"energy": -52.85054684999999,
"energy_per_atom": -6.606318356249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.68454685,
"band_gap": 1.5714,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.822000Z",
"spacegroup": 72
},
{
"id": "mp-15317",
"created_at": "2022-09-04T14:43:23.375791Z",
"structure_string": "Rb2 Na1 Ho1 F6\n1.0\n0.000000 4.489571 4.489571\n4.489571 0.000000 4.489571\n4.489571 4.489571 0.000000\nRb Na Ho F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ho\n0.741738 0.741738 0.258262 F\n0.741738 0.258262 0.741738 F\n0.258262 0.741738 0.258262 F\n0.741738 0.258262 0.258262 F\n0.258262 0.258262 0.741738 F\n0.258262 0.741738 0.741738 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Ho",
"F"
],
"chemical_system": "F-Ho-Na-Rb",
"density": 4.338348027879336,
"density_atomic": 0.05525295023104006,
"volume": 180.9858108605066,
"volume_molar": 10.899220285647077,
"formula_full": "Rb2 Na1 Ho1 F6",
"formula_reduced": "Rb2NaHoF6",
"formula_anonymous": "ABC2D6",
"energy": -55.31736262,
"energy_per_atom": -5.531736262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.545362620000006,
"band_gap": 6.4819,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.327000Z",
"spacegroup": 225
}
]
}