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=71",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=69",
"results": [
{
"id": "mp-698125",
"created_at": "2022-09-04T14:48:24.718306Z",
"structure_string": "Np2 H32 C8 N16 Cl2 O12\n1.0\n6.114212 5.321894 0.000000\n-6.114212 5.321894 0.000000\n0.000000 1.844027 11.650921\nNp H C N Cl O\n2 32 8 16 2 12\ndirect\n0.220283 0.779717 0.750000 Np\n0.779717 0.220283 0.250000 Np\n0.836749 0.819994 0.835359 H\n0.180006 0.163251 0.664641 H\n0.163251 0.180006 0.164641 H\n0.819994 0.836749 0.335359 H\n0.647059 0.875446 0.794185 H\n0.124554 0.352941 0.705815 H\n0.352941 0.124554 0.205815 H\n0.875446 0.647059 0.294185 H\n0.826276 0.012535 0.507102 H\n0.987465 0.173724 0.992898 H\n0.173724 0.987465 0.492898 H\n0.012535 0.826276 0.007102 H\n0.641190 0.985304 0.605901 H\n0.014696 0.358810 0.894099 H\n0.358810 0.014696 0.394099 H\n0.985304 0.641190 0.105901 H\n0.084624 0.420481 0.440044 H\n0.579519 0.915376 0.059956 H\n0.915376 0.579519 0.559956 H\n0.420481 0.084624 0.940044 H\n0.283527 0.455941 0.357981 H\n0.544059 0.716473 0.142019 H\n0.716473 0.544059 0.642019 H\n0.455941 0.283527 0.857981 H\n0.462401 0.765008 0.512941 H\n0.234992 0.537599 0.987059 H\n0.537599 0.234992 0.487059 H\n0.765008 0.462401 0.012941 H\n0.490504 0.652238 0.393533 H\n0.347762 0.509496 0.106467 H\n0.509496 0.347762 0.606467 H\n0.652238 0.490504 0.893533 H\n0.850285 0.909241 0.667658 C\n0.090759 0.149715 0.832342 C\n0.149715 0.090759 0.332342 C\n0.909241 0.850285 0.167658 C\n0.262431 0.593875 0.493512 C\n0.406125 0.737569 0.006488 C\n0.737569 0.406125 0.506488 C\n0.593875 0.262431 0.993512 C\n0.771601 0.870717 0.775489 N\n0.129283 0.228399 0.724511 N\n0.228399 0.129283 0.224511 N\n0.870717 0.771601 0.275489 N\n0.762201 0.966552 0.585360 N\n0.033448 0.237799 0.914640 N\n0.237799 0.033448 0.414640 N\n0.966552 0.762201 0.085360 N\n0.206646 0.476633 0.427608 N\n0.523367 0.793354 0.072392 N\n0.793354 0.523367 0.572392 N\n0.476633 0.206646 0.927608 N\n0.415511 0.683747 0.460282 N\n0.316253 0.584489 0.039718 N\n0.584489 0.316253 0.539718 N\n0.683747 0.415511 0.960282 N\n0.456831 0.543169 0.750000 Cl\n0.543169 0.456831 0.250000 Cl\n0.062071 0.621863 0.842256 O\n0.378137 0.937929 0.657744 O\n0.937929 0.378137 0.157744 O\n0.621863 0.062071 0.342256 O\n0.003351 0.891368 0.643772 O\n0.108632 0.996649 0.856228 O\n0.996649 0.108632 0.356228 O\n0.891368 0.003351 0.143772 O\n0.172215 0.618419 0.583734 O\n0.381581 0.827785 0.916266 O\n0.827785 0.381581 0.416266 O\n0.618419 0.172215 0.083734 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Np",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Np-O",
"density": 2.385711074398535,
"density_atomic": 0.09495886827707724,
"volume": 758.2230212549887,
"volume_molar": 6.34184133537502,
"formula_full": "Np2 H32 C8 N16 Cl2 O12",
"formula_reduced": "NpH16C4N8ClO6",
"formula_anonymous": "ABC4D6E8F16",
"energy": -475.02364871,
"energy_per_atom": -6.597550676527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.77564871,
"band_gap": 0.4292999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.878000Z",
"spacegroup": 15
},
{
"id": "mp-1234827",
"created_at": "2022-09-04T14:48:21.812001Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.366577 -0.145399 -0.104644\n4.272931 -7.601906 -0.045901\n4.274826 -2.588789 -7.254128\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.731099 0.122124 0.398878 Mg\n0.048313 0.642107 0.647626 Mn\n0.443609 0.848479 0.857217 Mn\n0.954834 0.359071 0.342077 Mn\n0.558133 0.146691 0.139336 V\n0.006911 0.997125 0.992513 Cr\n0.490037 0.508858 0.506339 Cr\n0.266866 0.242339 0.552337 P\n0.222778 0.951720 0.258127 P\n0.253826 0.555473 0.941544 P\n0.747435 0.447988 0.054192 P\n0.740986 0.043229 0.763909 P\n0.773457 0.744981 0.435998 P\n0.014504 0.084446 0.333809 O\n0.060021 0.535041 0.085351 O\n0.087472 0.291282 0.514949 O\n0.243164 0.083379 0.751576 O\n0.459435 0.178033 0.397879 O\n0.293285 0.396522 0.569710 O\n0.206857 0.930563 0.099818 O\n0.287858 0.753159 0.398507 O\n0.566582 0.601686 0.005025 O\n0.295181 0.565179 0.744159 O\n0.773564 0.236066 0.089240 O\n0.559846 0.982689 0.869329 O\n0.369898 0.044139 0.194919 O\n0.234838 0.758628 0.915841 O\n0.703828 0.424253 0.261809 O\n0.430241 0.398291 0.000381 O\n0.689122 0.232065 0.597276 O\n0.776918 0.084874 0.896776 O\n0.695423 0.606494 0.452645 O\n0.640693 0.848573 0.580615 O\n0.780965 0.908994 0.235823 O\n0.980586 0.656332 0.437956 O\n0.937956 0.469952 0.909771 O\n0.923473 0.897745 0.688172 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.345086105368852,
"density_atomic": 0.08155869655239258,
"volume": 453.6610020027911,
"volume_molar": 7.383811922657973,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.24679697,
"energy_per_atom": -8.16883235054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.05679697,
"band_gap": 0.3837999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.087000Z",
"spacegroup": 1
},
{
"id": "mp-667200",
"created_at": "2022-09-04T14:47:26.054864Z",
"structure_string": "Na4 Ca8 Ti4 Si8 O32 F4\n1.0\n-5.803613 0.000000 0.000000\n-0.006480 -7.631872 0.000000\n0.109371 3.808756 19.067321\nNa Ca Ti Si O F\n4 8 4 8 32 4\ndirect\n0.737020 0.995795 0.508126 Na\n0.020644 0.004913 0.003515 Na\n0.020268 0.498670 0.003379 Na\n0.733213 0.519565 0.508979 Na\n0.909199 0.334462 0.669359 Ca\n0.538206 0.659313 0.326091 Ca\n0.217433 0.663144 0.823600 Ca\n0.530193 0.160354 0.322871 Ca\n0.808167 0.835434 0.177057 Ca\n0.225102 0.157391 0.822288 Ca\n0.820881 0.339799 0.176855 Ca\n0.942971 0.836000 0.673786 Ca\n0.257892 0.262531 0.516550 Ti\n0.463640 0.262191 0.025614 Ti\n0.595569 0.735550 0.971780 Ti\n0.181245 0.733747 0.474327 Ti\n0.713198 0.943324 0.847585 Si\n0.422149 0.100122 0.647846 Si\n0.311275 0.057935 0.153199 Si\n0.312909 0.594737 0.151843 Si\n0.043506 0.936321 0.347115 Si\n0.044001 0.402853 0.349547 Si\n0.425497 0.549466 0.648954 Si\n0.713615 0.404915 0.844367 Si\n0.296488 0.722792 0.950176 O\n0.290048 0.904118 0.311394 O\n0.335703 0.481532 0.072645 O\n0.322654 0.221060 0.942175 O\n0.328030 0.096407 0.074531 O\n0.763927 0.273695 0.047181 O\n0.685825 0.608191 0.665910 O\n0.938213 0.400566 0.795808 O\n0.481306 0.725284 0.453501 O\n0.388326 0.480386 0.565331 O\n0.390184 0.092337 0.564551 O\n0.680103 0.054298 0.666142 O\n0.948646 0.896814 0.804867 O\n0.031348 0.514571 0.429595 O\n0.196602 0.085019 0.693155 O\n0.732806 0.911453 0.927158 O\n0.544241 0.100132 0.197978 O\n0.751457 0.527802 0.921214 O\n0.465042 0.908304 0.812719 O\n0.289441 0.403557 0.313619 O\n0.056378 0.090528 0.183303 O\n0.959604 0.273452 0.545336 O\n0.201947 0.611403 0.694858 O\n0.055418 0.589303 0.179316 O\n0.403559 0.217949 0.435459 O\n0.028450 0.898896 0.426207 O\n0.808051 0.409639 0.306137 O\n0.057608 0.781705 0.558555 O\n0.541519 0.596542 0.198463 O\n0.458581 0.404038 0.814112 O\n0.806514 0.889015 0.304186 O\n0.729042 0.774515 0.056080 O\n0.314934 0.816977 0.132201 F\n0.998264 0.178195 0.366454 F\n0.748043 0.186507 0.866571 F\n0.456908 0.337490 0.674481 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.7855483416246014,
"density_atomic": 0.07104475970070159,
"volume": 844.5380103017997,
"volume_molar": 8.47654462534628,
"formula_full": "Na4 Ca8 Ti4 Si8 O32 F4",
"formula_reduced": "NaCa2TiSi2O8F",
"formula_anonymous": "ABCD2E2F8",
"energy": -454.44892231,
"energy_per_atom": -7.5741487051666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.61692231,
"band_gap": 3.6176,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.485000Z",
"spacegroup": 1
},
{
"id": "mp-1221113",
"created_at": "2022-09-04T14:47:23.550480Z",
"structure_string": "Na2 Lu2 P4 H4 C2 O14\n1.0\n6.687110 0.000000 0.000000\n-1.737828 6.664766 0.000000\n-1.396625 -2.430784 8.258428\nNa Lu P H C O\n2 2 4 4 2 14\ndirect\n0.461007 0.692784 0.553671 Na\n0.538993 0.307216 0.446329 Na\n0.822108 0.632715 0.264892 Lu\n0.177892 0.367285 0.735108 Lu\n0.974840 0.192243 0.309311 P\n0.025160 0.807757 0.690689 P\n0.259993 0.504405 0.166375 P\n0.740007 0.495595 0.833625 P\n0.206566 0.137233 0.126910 H\n0.793434 0.862767 0.873090 H\n0.976551 0.191908 0.038006 H\n0.023449 0.808092 0.961994 H\n0.104038 0.238123 0.147682 C\n0.895962 0.761877 0.852318 C\n0.153016 0.656809 0.254370 O\n0.846984 0.343191 0.745630 O\n0.150529 0.274575 0.468101 O\n0.849471 0.725425 0.531899 O\n0.868180 0.955792 0.268305 O\n0.131820 0.044208 0.731695 O\n0.812855 0.317355 0.311777 O\n0.187145 0.682645 0.688223 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.268089 0.516101 0.994955 O\n0.731911 0.483899 0.005045 O\n0.481688 0.540544 0.275569 O\n0.518312 0.459456 0.724431 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Lu",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Lu-Na-O-P",
"density": 3.482275513538197,
"density_atomic": 0.07607417852542347,
"volume": 368.06181207257583,
"volume_molar": 7.916143002434711,
"formula_full": "Na2 Lu2 P4 H4 C2 O14",
"formula_reduced": "NaLuP2H2CO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -192.40807719,
"energy_per_atom": -6.8717170425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.79007719,
"band_gap": 0.1746,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.001000Z",
"spacegroup": 2
},
{
"id": "mp-1221128",
"created_at": "2022-09-04T14:47:29.464092Z",
"structure_string": "Na1 Ca3 Mg1 Fe1 Si4 O14\n1.0\n5.084402 0.000000 0.000000\n0.097017 7.887902 0.000000\n0.106581 0.059583 7.933427\nNa Ca Mg Fe Si O\n1 3 1 1 4 14\ndirect\n0.503351 0.822625 0.333399 Na\n0.496140 0.349370 0.180246 Ca\n0.513023 0.165370 0.652629 Ca\n0.491315 0.663512 0.831940 Ca\n0.999969 0.500531 0.500153 Mg\n0.003676 0.001109 0.000717 Fe\n0.939813 0.633841 0.134164 Si\n0.062836 0.144932 0.363668 Si\n0.935412 0.356923 0.855034 Si\n0.060459 0.862488 0.645822 Si\n0.257213 0.625747 0.122015 O\n0.747298 0.162748 0.365637 O\n0.251760 0.349651 0.850896 O\n0.745433 0.870243 0.666593 O\n0.794809 0.576123 0.308307 O\n0.197971 0.093858 0.179329 O\n0.782077 0.410172 0.682778 O\n0.219838 0.928020 0.816913 O\n0.198148 0.680178 0.604462 O\n0.787726 0.180136 0.918810 O\n0.224608 0.313296 0.421340 O\n0.801344 0.815151 0.073597 O\n0.175163 0.996067 0.497500 O\n0.810620 0.497910 0.994051 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 2.9211099593353347,
"density_atomic": 0.07543085400185617,
"volume": 318.17218984965245,
"volume_molar": 7.9836571383002095,
"formula_full": "Na1 Ca3 Mg1 Fe1 Si4 O14",
"formula_reduced": "NaCa3MgFe(Si2O7)2",
"formula_anonymous": "ABCD3E4F14",
"energy": -183.28289653,
"energy_per_atom": -7.636787355416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.40889653,
"band_gap": 3.132000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.001316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.487000Z",
"spacegroup": 1
},
{
"id": "mp-1202066",
"created_at": "2022-09-04T14:47:19.717133Z",
"structure_string": "Ag8 H64 C16 S16 Br8 N32\n1.0\n6.215998 0.000000 0.000000\n0.000000 8.590120 0.000000\n-1.817837 0.000000 38.531734\nAg H C S Br N\n8 64 16 16 8 32\ndirect\n0.710080 0.809844 0.591705 Ag\n0.289920 0.309844 0.908295 Ag\n0.289920 0.190156 0.408295 Ag\n0.710080 0.690156 0.091705 Ag\n0.378524 0.748870 0.656662 Ag\n0.621476 0.248870 0.843338 Ag\n0.621476 0.251130 0.343338 Ag\n0.378524 0.751130 0.156662 Ag\n0.352846 0.990683 0.787161 H\n0.647154 0.490683 0.712839 H\n0.647154 0.009317 0.212839 H\n0.352846 0.509317 0.287161 H\n0.618389 0.988170 0.773759 H\n0.381611 0.488170 0.726241 H\n0.381611 0.011830 0.226241 H\n0.618389 0.511830 0.273759 H\n0.078275 0.896876 0.752843 H\n0.921725 0.396876 0.747157 H\n0.921725 0.103124 0.247157 H\n0.078275 0.603124 0.252843 H\n0.122650 0.821672 0.711413 H\n0.877350 0.321672 0.788587 H\n0.877350 0.178328 0.288587 H\n0.122650 0.678328 0.211413 H\n0.018693 0.461309 0.579716 H\n0.981307 0.961309 0.920284 H\n0.981307 0.538691 0.420284 H\n0.018693 0.038691 0.079716 H\n0.113256 0.494668 0.622720 H\n0.886744 0.994668 0.877280 H\n0.886744 0.505332 0.377280 H\n0.113256 0.005332 0.122720 H\n0.262909 0.460128 0.534725 H\n0.737091 0.960128 0.965275 H\n0.737091 0.539872 0.465275 H\n0.262909 0.039872 0.034725 H\n0.527489 0.524039 0.544625 H\n0.472511 0.024039 0.955375 H\n0.472511 0.475961 0.455375 H\n0.527489 0.975961 0.044625 H\n0.854190 0.273382 0.649715 H\n0.145810 0.773382 0.850285 H\n0.145810 0.726618 0.350285 H\n0.854190 0.226618 0.149715 H\n0.744937 0.126666 0.621869 H\n0.255063 0.626666 0.878131 H\n0.255063 0.873334 0.378131 H\n0.744937 0.373334 0.121869 H\n0.186395 0.249195 0.675065 H\n0.813605 0.749195 0.824935 H\n0.813605 0.750805 0.324935 H\n0.186395 0.250805 0.175065 H\n0.336190 0.074715 0.670742 H\n0.663810 0.574715 0.829258 H\n0.663810 0.925285 0.329258 H\n0.336190 0.425285 0.170742 H\n0.767685 0.231117 0.493316 H\n0.232315 0.731117 0.006684 H\n0.232315 0.768883 0.506684 H\n0.767685 0.268883 0.993316 H\n0.497566 0.193631 0.502342 H\n0.502434 0.693631 0.997658 H\n0.502434 0.806369 0.497658 H\n0.497566 0.306369 0.002342 H\n0.039514 0.156360 0.530016 H\n0.960486 0.656360 0.969984 H\n0.960486 0.843640 0.469984 H\n0.039514 0.343640 0.030016 H\n0.991082 0.060094 0.568986 H\n0.008918 0.560094 0.931014 H\n0.008918 0.939906 0.431014 H\n0.991082 0.439906 0.068986 H\n0.390661 0.905111 0.738102 C\n0.609339 0.405111 0.761898 C\n0.609339 0.094889 0.261898 C\n0.390661 0.594889 0.238102 C\n0.340500 0.509674 0.586317 C\n0.659500 0.009674 0.913683 C\n0.659500 0.490326 0.413683 C\n0.340500 0.990326 0.086317 C\n0.042832 0.080330 0.644524 C\n0.957168 0.580330 0.855476 C\n0.957168 0.919670 0.355476 C\n0.042832 0.419670 0.144524 C\n0.721300 0.124899 0.540039 C\n0.278700 0.624899 0.959961 C\n0.278700 0.875101 0.459961 C\n0.721300 0.375101 0.040039 C\n0.572321 0.875444 0.706557 S\n0.427679 0.375444 0.793443 S\n0.427679 0.124556 0.293443 S\n0.572321 0.624556 0.206557 S\n0.549056 0.560407 0.616023 S\n0.450944 0.060407 0.883977 S\n0.450944 0.439593 0.383977 S\n0.549056 0.939593 0.116023 S\n0.067536 0.899968 0.625311 S\n0.932464 0.399968 0.874689 S\n0.932464 0.100032 0.374689 S\n0.067536 0.600032 0.125311 S\n0.533371 0.055982 0.567568 S\n0.466629 0.555982 0.932432 S\n0.466629 0.944018 0.432432 S\n0.533371 0.444018 0.067568 S\n0.848826 0.675202 0.525896 Br\n0.151174 0.175202 0.974104 Br\n0.151174 0.324798 0.474104 Br\n0.848826 0.824798 0.025896 Br\n0.038761 0.509279 0.685791 Br\n0.961239 0.009279 0.814209 Br\n0.961239 0.490721 0.314209 Br\n0.038761 0.990721 0.185791 Br\n0.460054 0.961923 0.768960 N\n0.539946 0.461923 0.731040 N\n0.539946 0.038077 0.231040 N\n0.460054 0.538077 0.268960 N\n0.180027 0.875615 0.733379 N\n0.819973 0.375615 0.766621 N\n0.819973 0.124385 0.266621 N\n0.180027 0.624385 0.233379 N\n0.144731 0.479278 0.597162 N\n0.855269 0.979278 0.902838 N\n0.855269 0.520722 0.402838 N\n0.144731 0.020722 0.097162 N\n0.379194 0.494481 0.552852 N\n0.620806 0.994481 0.947148 N\n0.620806 0.505519 0.447148 N\n0.379194 0.005519 0.052852 N\n0.862908 0.164344 0.639340 N\n0.137092 0.664344 0.860660 N\n0.137092 0.835656 0.360660 N\n0.862908 0.335656 0.139340 N\n0.203672 0.140837 0.664278 N\n0.796328 0.640837 0.835722 N\n0.796328 0.859163 0.335722 N\n0.203672 0.359163 0.164278 N\n0.657181 0.188580 0.509686 N\n0.342819 0.688580 0.990314 N\n0.342819 0.811420 0.490314 N\n0.657181 0.311420 0.009686 N\n0.933913 0.122037 0.548000 N\n0.066087 0.622037 0.952000 N\n0.066087 0.877963 0.452000 N\n0.933913 0.377963 0.048000 N\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Ag-Br-C-H-N-S",
"density": 2.195366997811742,
"density_atomic": 0.06998965322787241,
"volume": 2057.4469704995477,
"volume_molar": 8.604330043461003,
"formula_full": "Ag8 H64 C16 S16 Br8 N32",
"formula_reduced": "AgH8C2S2BrN4",
"formula_anonymous": "ABC2D2E4F8",
"energy": -795.6327034799999,
"energy_per_atom": -5.525227107499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -771.76070348,
"band_gap": 2.9647,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.02328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.369000Z",
"spacegroup": 14
},
{
"id": "mp-766468",
"created_at": "2022-09-04T14:47:19.434836Z",
"structure_string": "Li6 Ca3 Mn1 C6 O18 F2\n1.0\n6.718473 0.000000 0.000000\n1.592388 7.567092 0.000000\n0.799822 3.692573 7.793205\nLi Ca Mn C O F\n6 3 1 6 18 2\ndirect\n0.517210 0.437775 0.321840 Li\n0.688832 0.049420 0.768067 Li\n0.181075 0.048924 0.785587 Li\n0.023579 0.769975 0.662678 Li\n0.677577 0.839966 0.216045 Li\n0.182752 0.820893 0.228456 Li\n0.022361 0.382618 0.368163 Ca\n0.846513 0.276538 0.024035 Ca\n0.347027 0.309501 0.968247 Ca\n0.525988 0.755604 0.631897 Mn\n0.993210 0.685428 0.003407 C\n0.800078 0.050923 0.395071 C\n0.313726 0.058389 0.384232 C\n0.493285 0.686561 0.995601 C\n0.802667 0.440833 0.620878 C\n0.309112 0.455837 0.604316 C\n0.966267 0.703773 0.146136 O\n0.476645 0.707745 0.135771 O\n0.253087 0.523970 0.446787 O\n0.904771 0.264637 0.665656 O\n0.381108 0.273229 0.693807 O\n0.537579 0.511357 0.001715 O\n0.774236 0.242857 0.316874 O\n0.981462 0.835608 0.857082 O\n0.312075 0.235355 0.267168 O\n0.738999 0.966381 0.553034 O\n0.206574 0.030555 0.523687 O\n0.466130 0.837400 0.845796 O\n0.886026 0.953151 0.311400 O\n0.421708 0.910627 0.362998 O\n0.033900 0.507691 0.011775 O\n0.787809 0.522153 0.726938 O\n0.289715 0.574567 0.680544 O\n0.717736 0.538639 0.471296 O\n0.148002 0.092815 0.007963 F\n0.642397 0.097866 0.995057 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"Ca",
"Mn",
"C",
"O",
"F"
],
"chemical_system": "C-Ca-F-Li-Mn-O",
"density": 2.5770062722971336,
"density_atomic": 0.09086294524450293,
"volume": 396.20111260016574,
"volume_molar": 6.627719081518911,
"formula_full": "Li6 Ca3 Mn1 C6 O18 F2",
"formula_reduced": "Li6Ca3MnC6(O9F)2",
"formula_anonymous": "AB2C3D6E6F18",
"energy": -263.36184890000004,
"energy_per_atom": -7.31560691388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.4038489,
"band_gap": 4.4177,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0179051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.635000Z",
"spacegroup": 1
},
{
"id": "mp-1234362",
"created_at": "2022-09-04T14:47:22.686651Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.132699 -0.086343 -2.571947\n-0.754543 7.622217 -1.532391\n0.109850 0.007324 10.885962\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.750148 0.104442 0.779513 K\n0.223751 0.968052 0.185806 K\n0.410290 0.515503 0.283088 Mg\n0.710621 0.296639 0.338747 Fe\n0.336320 0.683782 0.677472 Fe\n0.498899 0.499384 0.992282 Fe\n0.011965 0.994766 0.508982 Fe\n0.650653 0.727913 0.517758 P\n0.321805 0.288996 0.482863 P\n0.307059 0.086640 0.818120 P\n0.700377 0.888500 0.203818 P\n0.061605 0.595624 0.843452 P\n0.940860 0.410616 0.148166 P\n0.675476 0.555370 0.434195 O\n0.260581 0.449335 0.553850 O\n0.797460 0.880495 0.554052 O\n0.202455 0.115248 0.454037 O\n0.602624 0.051081 0.233248 O\n0.410197 0.927844 0.788543 O\n0.443920 0.250612 0.876411 O\n0.559856 0.724229 0.146890 O\n0.880593 0.873014 0.315742 O\n0.126699 0.099603 0.705575 O\n0.919709 0.366561 0.269005 O\n0.106955 0.650736 0.732444 O\n0.800544 0.475428 0.042284 O\n0.204947 0.543066 0.956870 O\n0.360367 0.312408 0.356917 O\n0.570981 0.718676 0.625995 O\n0.863990 0.195444 0.495156 F\n0.167410 0.793503 0.532892 F\n0.505516 0.380553 0.162609 F\n0.490888 0.597699 0.826064 F\n0.777083 0.915566 0.087007 F\n0.229993 0.053380 0.933971 F\n0.890096 0.449246 0.779532 F\n0.131070 0.551684 0.202765 F\n0.522166 0.259955 0.582504 F\n0.459612 0.772073 0.394787 F\n0.028753 0.253833 0.079778 F\n0.960707 0.747503 0.903066 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.7863483785405423,
"density_atomic": 0.0690945304028363,
"volume": 593.3899508537216,
"volume_molar": 8.715799535635595,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.16816377,
"energy_per_atom": -6.882150335853658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.60816377,
"band_gap": 1.5774000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.514000Z",
"spacegroup": 1
},
{
"id": "mp-1204695",
"created_at": "2022-09-04T14:47:29.476169Z",
"structure_string": "Tc3 H36 C12 S6 Cl12 O6\n1.0\n9.168869 0.000000 0.000000\n-0.219425 9.434004 0.000000\n-2.940181 -3.852020 13.615817\nTc H C S Cl O\n3 36 12 6 12 6\ndirect\n0.500000 0.500000 0.500000 Tc\n0.842473 0.795123 0.143985 Tc\n0.157527 0.204877 0.856015 Tc\n0.462845 0.830557 0.950797 H\n0.537155 0.169443 0.049203 H\n0.407930 0.693596 0.833575 H\n0.592070 0.306404 0.166425 H\n0.391186 0.647118 0.944830 H\n0.608814 0.352882 0.055170 H\n0.703319 0.416074 0.854940 H\n0.296681 0.583926 0.145060 H\n0.523808 0.414988 0.890029 H\n0.476192 0.585012 0.109971 H\n0.540681 0.467254 0.780704 H\n0.459319 0.532746 0.219296 H\n0.993357 0.338666 0.156136 H\n0.006643 0.661334 0.843864 H\n0.074367 0.346982 0.282955 H\n0.925633 0.653018 0.717045 H\n0.874253 0.348981 0.243231 H\n0.125747 0.651019 0.756769 H\n0.998595 0.736910 0.417175 H\n0.001405 0.263090 0.582825 H\n0.873765 0.572034 0.387909 H\n0.126235 0.427966 0.612091 H\n0.075245 0.566040 0.427015 H\n0.924755 0.433960 0.572985 H\n0.387467 0.990853 0.177927 H\n0.612533 0.009147 0.822073 H\n0.393097 0.877602 0.261887 H\n0.606903 0.122398 0.738113 H\n0.402061 0.076775 0.307065 H\n0.597939 0.923225 0.692935 H\n0.794993 0.988769 0.418674 H\n0.205007 0.011231 0.581326 H\n0.629488 0.079291 0.441317 H\n0.370512 0.920709 0.558683 H\n0.621538 0.878744 0.400146 H\n0.378462 0.121256 0.599854 H\n0.455528 0.713023 0.912549 C\n0.544472 0.286977 0.087451 C\n0.597422 0.467907 0.855637 C\n0.402578 0.532093 0.144363 C\n0.984029 0.381655 0.232748 C\n0.015971 0.618345 0.767252 C\n0.985098 0.617004 0.387545 C\n0.014902 0.382996 0.612455 C\n0.431821 0.982774 0.252749 C\n0.568179 0.017226 0.747251 C\n0.672798 0.982946 0.396780 C\n0.327202 0.017054 0.603220 C\n0.642007 0.656306 0.923823 S\n0.357993 0.343694 0.076177 S\n0.009191 0.578260 0.263708 S\n0.990809 0.421740 0.736292 S\n0.631252 0.995184 0.272697 S\n0.368748 0.004816 0.727303 S\n0.708594 0.677768 0.564933 Cl\n0.291406 0.322232 0.435067 Cl\n0.613211 0.379652 0.367304 Cl\n0.386789 0.620348 0.632696 Cl\n0.618866 0.345438 0.594695 Cl\n0.381134 0.654562 0.405305 Cl\n0.033164 0.717779 0.063986 Cl\n0.966836 0.282221 0.936014 Cl\n0.003969 0.949444 0.280141 Cl\n0.996031 0.050556 0.719859 Cl\n0.787881 0.980579 0.066539 Cl\n0.212119 0.019421 0.933461 Cl\n0.685791 0.646484 0.032366 O\n0.314209 0.353516 0.967634 O\n0.859238 0.619320 0.206158 O\n0.140762 0.380680 0.793842 O\n0.659928 0.839089 0.210612 O\n0.340072 0.160911 0.789388 O\n",
"nsites": 75,
"nelements": 6,
"elements": [
"Tc",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-Tc",
"density": 1.6753151190348043,
"density_atomic": 0.06368039282775115,
"volume": 1177.756553777349,
"volume_molar": 9.456820997146274,
"formula_full": "Tc3 H36 C12 S6 Cl12 O6",
"formula_reduced": "TcH12C4S2(Cl2O)2",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -382.28355494,
"energy_per_atom": -5.097114065866666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.79355494,
"band_gap": 1.0245,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2504927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.238000Z",
"spacegroup": 2
},
{
"id": "mp-1205153",
"created_at": "2022-09-04T14:47:14.468339Z",
"structure_string": "In4 Sb4 H32 C8 Se14 N4\n1.0\n3.697762 10.623676 0.000000\n-3.697762 10.623676 0.000000\n0.000000 9.862732 15.091836\nIn Sb H C Se N\n4 4 32 8 14 4\ndirect\n0.269873 0.809736 0.109880 In\n0.190264 0.730127 0.390120 In\n0.730127 0.190264 0.890120 In\n0.809736 0.269873 0.609880 In\n0.230775 0.702670 0.954404 Sb\n0.297330 0.769225 0.545596 Sb\n0.769225 0.297330 0.045596 Sb\n0.702670 0.230775 0.454404 Sb\n0.146536 0.393598 0.913645 H\n0.606402 0.853464 0.586355 H\n0.853464 0.606402 0.086355 H\n0.393598 0.146536 0.413645 H\n0.291969 0.426913 0.839335 H\n0.573087 0.708031 0.660665 H\n0.708031 0.573087 0.160665 H\n0.426913 0.291969 0.339335 H\n0.999395 0.655192 0.789025 H\n0.344808 0.000605 0.710975 H\n0.000605 0.344808 0.210975 H\n0.655192 0.999395 0.289025 H\n0.041831 0.456641 0.800155 H\n0.543359 0.958169 0.699845 H\n0.958169 0.543359 0.199845 H\n0.456641 0.041831 0.300155 H\n0.205316 0.481653 0.718070 H\n0.518347 0.794684 0.781930 H\n0.794684 0.518347 0.281930 H\n0.481653 0.205316 0.218070 H\n0.472928 0.087340 0.902243 H\n0.912660 0.527072 0.597757 H\n0.527072 0.912660 0.097757 H\n0.087340 0.472928 0.402243 H\n0.500799 0.145354 0.784475 H\n0.854646 0.499201 0.715525 H\n0.499201 0.854646 0.215525 H\n0.145354 0.500799 0.284475 H\n0.339696 0.112642 0.859929 H\n0.887358 0.660303 0.640071 H\n0.660304 0.887358 0.140071 H\n0.112642 0.339697 0.359929 H\n0.111154 0.501978 0.784576 C\n0.498022 0.888846 0.715424 C\n0.888846 0.498022 0.215424 C\n0.501978 0.111154 0.284576 C\n0.398902 0.165223 0.848917 C\n0.834777 0.601098 0.651083 C\n0.601098 0.834777 0.151083 C\n0.165223 0.398902 0.348917 C\n0.424033 0.575967 0.250000 Se\n0.575967 0.424033 0.750000 Se\n0.054407 0.785328 0.112040 Se\n0.214672 0.945593 0.387960 Se\n0.945593 0.214672 0.887960 Se\n0.785328 0.054407 0.612040 Se\n0.945226 0.813322 0.926348 Se\n0.186678 0.054774 0.573652 Se\n0.054774 0.186678 0.073652 Se\n0.813322 0.945226 0.426348 Se\n0.413749 0.332968 0.016987 Se\n0.667032 0.586251 0.483013 Se\n0.586251 0.667032 0.983013 Se\n0.332968 0.413749 0.516987 Se\n0.234048 0.378009 0.850471 N\n0.621991 0.765952 0.649529 N\n0.765952 0.621991 0.149529 N\n0.378009 0.234048 0.350471 N\n",
"nsites": 66,
"nelements": 6,
"elements": [
"In",
"Sb",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-In-N-Sb-Se",
"density": 3.131540719011675,
"density_atomic": 0.0556619081649504,
"volume": 1185.7301011746372,
"volume_molar": 10.819141776731374,
"formula_full": "In4 Sb4 H32 C8 Se14 N4",
"formula_reduced": "In2Sb2H16C4Se7N2",
"formula_anonymous": "A2B2C2D4E7F16",
"energy": -317.88076591000004,
"energy_per_atom": -4.816375241060607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.82876591,
"band_gap": 2.162,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.886000Z",
"spacegroup": 15
},
{
"id": "mp-560589",
"created_at": "2022-09-04T14:47:05.562506Z",
"structure_string": "Nb4 Se8 S4 N8 Cl4 F24\n1.0\n8.543657 0.000000 0.000000\n0.000000 10.677697 0.000000\n0.000000 6.700667 11.968352\nNb Se S N Cl F\n4 8 4 8 4 24\ndirect\n0.191110 0.764961 0.322108 Nb\n0.808890 0.235039 0.677892 Nb\n0.691110 0.235039 0.177892 Nb\n0.308890 0.764961 0.822108 Nb\n0.176835 0.301621 0.977350 Se\n0.095809 0.319170 0.364023 Se\n0.595809 0.680830 0.135977 Se\n0.676835 0.698379 0.522650 Se\n0.323165 0.301621 0.477350 Se\n0.904191 0.680830 0.635977 Se\n0.404191 0.319170 0.864023 Se\n0.823165 0.698379 0.022650 Se\n0.229318 0.050994 0.950046 S\n0.729318 0.949006 0.549954 S\n0.270682 0.050994 0.450046 S\n0.770682 0.949006 0.049954 S\n0.118289 0.140096 0.389010 N\n0.624095 0.870638 0.503968 N\n0.881711 0.859904 0.610990 N\n0.381711 0.140096 0.889010 N\n0.875905 0.870638 0.003968 N\n0.618289 0.859904 0.110990 N\n0.375905 0.129362 0.496032 N\n0.124095 0.129362 0.996032 N\n0.812292 0.547474 0.813035 Cl\n0.687708 0.547474 0.313035 Cl\n0.312292 0.452526 0.686965 Cl\n0.187708 0.452526 0.186965 Cl\n0.653294 0.445295 0.102360 F\n0.763356 0.034021 0.748687 F\n0.489418 0.205464 0.248333 F\n0.010582 0.205464 0.748333 F\n0.285189 0.752928 0.198515 F\n0.594383 0.225196 0.052832 F\n0.714811 0.247072 0.801485 F\n0.094383 0.774804 0.447168 F\n0.390821 0.719288 0.399876 F\n0.153294 0.554705 0.397640 F\n0.609179 0.280712 0.600124 F\n0.736644 0.034021 0.248687 F\n0.346706 0.554705 0.897640 F\n0.989418 0.794536 0.251667 F\n0.109179 0.719288 0.899876 F\n0.785189 0.247072 0.301485 F\n0.236644 0.965979 0.251313 F\n0.846706 0.445295 0.602360 F\n0.510582 0.794536 0.751667 F\n0.905617 0.225196 0.552832 F\n0.890821 0.280712 0.100124 F\n0.263356 0.965979 0.751313 F\n0.405617 0.774804 0.947168 F\n0.214811 0.752928 0.698515 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Nb",
"Se",
"S",
"N",
"Cl",
"F"
],
"chemical_system": "Cl-F-N-Nb-S-Se",
"density": 2.800527144033072,
"density_atomic": 0.04762638217835144,
"volume": 1091.831829788587,
"volume_molar": 12.644548010067753,
"formula_full": "Nb4 Se8 S4 N8 Cl4 F24",
"formula_reduced": "NbSe2SN2ClF6",
"formula_anonymous": "ABCD2E2F6",
"energy": -296.73112654,
"energy_per_atom": -5.706367818076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.29912654,
"band_gap": 1.9763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.051000Z",
"spacegroup": 14
},
{
"id": "mp-1197384",
"created_at": "2022-09-04T14:47:14.508658Z",
"structure_string": "Co1 H12 Pd1 C4 N4 O12\n1.0\n7.432938 5.088616 0.000000\n-7.432938 5.088616 0.000000\n0.000000 5.011714 5.145383\nCo H Pd C N O\n1 12 1 4 4 12\ndirect\n0.500000 0.500000 0.500000 Co\n0.804187 0.995134 0.312358 H\n0.995134 0.804187 0.312358 H\n0.195813 0.004866 0.687642 H\n0.004866 0.195813 0.687642 H\n0.869284 0.187044 0.325511 H\n0.187044 0.869284 0.325511 H\n0.130716 0.812956 0.674489 H\n0.812956 0.130716 0.674489 H\n0.042230 0.213620 0.084990 H\n0.213620 0.042230 0.084990 H\n0.957770 0.786380 0.915010 H\n0.786380 0.957770 0.915010 H\n0.000000 0.000000 0.500000 Pd\n0.429422 0.780765 0.404940 C\n0.780765 0.429422 0.404940 C\n0.570578 0.219235 0.595060 C\n0.219235 0.570578 0.595060 C\n0.919448 0.111651 0.279409 N\n0.111651 0.919448 0.279409 N\n0.080552 0.888349 0.720591 N\n0.888349 0.080552 0.720591 N\n0.584211 0.776487 0.346240 O\n0.776487 0.584211 0.346240 O\n0.415789 0.223513 0.653760 O\n0.223513 0.415789 0.653760 O\n0.441646 0.937340 0.319481 O\n0.937340 0.441646 0.319481 O\n0.558354 0.062660 0.680519 O\n0.062660 0.558354 0.680519 O\n0.459144 0.459144 0.780221 O\n0.540856 0.540856 0.219779 O\n0.643229 0.356771 0.000000 O\n0.356771 0.643229 0.000000 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Co",
"H",
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-Pd",
"density": 2.020092065785011,
"density_atomic": 0.08735163226519341,
"volume": 389.2314215351854,
"volume_molar": 6.894136496175829,
"formula_full": "Co1 H12 Pd1 C4 N4 O12",
"formula_reduced": "CoH12PdC4(NO3)4",
"formula_anonymous": "ABC4D4E12F12",
"energy": -206.02387996,
"energy_per_atom": -6.05952588117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.69787996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.060112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.744000Z",
"spacegroup": 12
}
]
}