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=is_stable&page=1743",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1741",
"results": [
{
"id": "mp-758214",
"created_at": "2022-09-04T14:41:35.190508Z",
"structure_string": "V4 F20\n1.0\n3.929721 -4.502267 0.000000\n3.929721 4.502267 0.000000\n0.000000 0.000000 11.224281\nV F\n4 20\ndirect\n0.158524 0.158524 0.408097 V\n0.341476 0.341476 0.908097 V\n0.658524 0.658524 0.091903 V\n0.841476 0.841476 0.591903 V\n0.868051 0.131949 0.500000 F\n0.999188 0.999188 0.296321 F\n0.415043 0.107813 0.348149 F\n0.392187 0.084957 0.848149 F\n0.213776 0.213776 0.038482 F\n0.631949 0.368051 0.000000 F\n0.286224 0.286224 0.538482 F\n0.107813 0.415043 0.348149 F\n0.084957 0.392187 0.848149 F\n0.500812 0.500812 0.796321 F\n0.499188 0.499188 0.203679 F\n0.915043 0.607813 0.151851 F\n0.892187 0.584957 0.651851 F\n0.713776 0.713776 0.461518 F\n0.368051 0.631949 0.000000 F\n0.786224 0.786224 0.961518 F\n0.607813 0.915043 0.151851 F\n0.584957 0.892187 0.651851 F\n0.000812 0.000812 0.703679 F\n0.131949 0.868051 0.500000 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"V",
"F"
],
"chemical_system": "F-V",
"density": 2.4405215353005802,
"density_atomic": 0.06042682156086926,
"volume": 397.1746217997628,
"volume_molar": 9.966006161574734,
"formula_full": "V4 F20",
"formula_reduced": "VF5",
"formula_anonymous": "AB5",
"energy": -141.6873731,
"energy_per_atom": -5.903640545833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.64737309999998,
"band_gap": 3.1961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.093000Z",
"spacegroup": 64
},
{
"id": "mp-1186231",
"created_at": "2022-09-04T14:41:35.201788Z",
"structure_string": "Nb2 Ir6\n1.0\n2.796634 -4.843912 0.000000\n2.796634 4.843912 0.000000\n0.000000 0.000000 4.491002\nNb Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n0.163811 0.327621 0.250000 Ir\n0.672379 0.836189 0.250000 Ir\n0.163811 0.836189 0.250000 Ir\n0.836189 0.672379 0.750000 Ir\n0.327621 0.163811 0.750000 Ir\n0.836189 0.163811 0.750000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nb",
"Ir"
],
"chemical_system": "Ir-Nb",
"density": 18.275184593206422,
"density_atomic": 0.06574835099169861,
"volume": 121.67605543460824,
"volume_molar": 9.159379161859674,
"formula_full": "Nb2 Ir6",
"formula_reduced": "NbIr3",
"formula_anonymous": "AB3",
"energy": -78.13001429,
"energy_per_atom": -9.76625178625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.13001429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.865000Z",
"spacegroup": 194
},
{
"id": "mp-641183",
"created_at": "2022-09-04T14:41:35.350337Z",
"structure_string": "Ce16 Te12 N8\n1.0\n7.296035 0.000000 0.000000\n0.000000 11.447615 0.000000\n0.000000 0.000000 11.553836\nCe Te N\n16 12 8\ndirect\n0.150228 0.390546 0.551001 Ce\n0.349772 0.890546 0.051001 Ce\n0.219854 0.025405 0.750000 Ce\n0.150228 0.390546 0.948999 Ce\n0.280146 0.525405 0.250000 Ce\n0.849772 0.609454 0.448999 Ce\n0.913208 0.339547 0.250000 Ce\n0.086792 0.660453 0.750000 Ce\n0.586792 0.839547 0.750000 Ce\n0.413208 0.160453 0.250000 Ce\n0.719854 0.474595 0.750000 Ce\n0.849772 0.609454 0.051001 Ce\n0.780146 0.974595 0.250000 Ce\n0.650228 0.109454 0.948999 Ce\n0.349772 0.890546 0.448999 Ce\n0.650228 0.109454 0.551001 Ce\n0.920211 0.231458 0.750000 Te\n0.579789 0.731458 0.250000 Te\n0.432762 0.635784 0.923560 Te\n0.432762 0.635784 0.576440 Te\n0.567238 0.364216 0.423560 Te\n0.932762 0.864216 0.576440 Te\n0.067238 0.135784 0.423560 Te\n0.067238 0.135784 0.076440 Te\n0.932762 0.864216 0.923560 Te\n0.567238 0.364216 0.076440 Te\n0.420211 0.268542 0.750000 Te\n0.079789 0.768542 0.250000 Te\n0.554502 0.031964 0.379874 N\n0.445498 0.968036 0.879874 N\n0.945498 0.531964 0.879874 N\n0.054502 0.468036 0.379874 N\n0.445498 0.968036 0.620126 N\n0.945498 0.531964 0.620126 N\n0.054502 0.468036 0.120126 N\n0.554502 0.031964 0.120126 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ce",
"Te",
"N"
],
"chemical_system": "Ce-N-Te",
"density": 6.685351554516764,
"density_atomic": 0.03730562998250348,
"volume": 965.001797768438,
"volume_molar": 16.14271294392941,
"formula_full": "Ce16 Te12 N8",
"formula_reduced": "Ce4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -261.48596889000004,
"energy_per_atom": -7.263499135833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.53396889000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.5535176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.021000Z",
"spacegroup": 62
},
{
"id": "mp-1041677",
"created_at": "2022-09-04T14:41:35.351671Z",
"structure_string": "Mg2 Sn2 P4 O14\n1.0\n6.333439 0.000000 0.000000\n2.506678 6.274702 0.000000\n0.557372 0.184345 6.964782\nMg Sn P O\n2 2 4 14\ndirect\n0.355345 0.677777 0.659994 Mg\n0.644655 0.322223 0.340006 Mg\n0.257138 0.127234 0.144066 Sn\n0.742862 0.872766 0.855934 Sn\n0.191952 0.662362 0.136505 P\n0.808048 0.337638 0.863495 P\n0.224958 0.230132 0.601548 P\n0.775042 0.769868 0.398452 P\n0.150468 0.722817 0.921878 O\n0.849532 0.277183 0.078122 O\n0.225956 0.830523 0.253432 O\n0.774044 0.169477 0.746568 O\n0.374239 0.442948 0.168253 O\n0.625761 0.557052 0.831747 O\n0.630011 0.629565 0.433478 O\n0.369989 0.370435 0.566522 O\n0.083814 0.234385 0.429206 O\n0.916186 0.765615 0.570794 O\n0.048035 0.352416 0.776715 O\n0.647477 0.000797 0.328200 O\n0.352523 0.999203 0.671800 O\n0.951965 0.647584 0.223285 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn",
"density": 3.803128770149249,
"density_atomic": 0.07948450178319082,
"volume": 276.78351762220524,
"volume_molar": 7.576496832585729,
"formula_full": "Mg2 Sn2 P4 O14",
"formula_reduced": "MgSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -159.75606229,
"energy_per_atom": -7.261639195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.13806229,
"band_gap": 3.3807,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.556000Z",
"spacegroup": 2
},
{
"id": "mp-1228000",
"created_at": "2022-09-04T14:41:35.358181Z",
"structure_string": "Ca2 Mn7 Si10 H12 O35\n1.0\n8.996605 0.000000 0.000000\n0.847589 8.994053 0.000000\n1.094700 0.505806 9.340860\nCa Mn Si H O\n2 7 10 12 35\ndirect\n0.711050 0.898339 0.259906 Ca\n0.288942 0.102099 0.738930 Ca\n0.032439 0.660333 0.162766 Mn\n0.970609 0.335940 0.852824 Mn\n0.351752 0.438939 0.109211 Mn\n0.645832 0.560084 0.894062 Mn\n0.999701 0.995838 0.999276 Mn\n0.673095 0.223468 0.078033 Mn\n0.324591 0.774407 0.923300 Mn\n0.679890 0.919577 0.884403 Si\n0.319558 0.079556 0.115221 Si\n0.345154 0.444480 0.756493 Si\n0.654048 0.556270 0.242499 Si\n0.642243 0.228379 0.726472 Si\n0.358992 0.772744 0.273494 Si\n0.965821 0.716641 0.809457 Si\n0.034715 0.280569 0.186000 Si\n0.250038 0.735145 0.602844 Si\n0.752414 0.268109 0.397006 Si\n0.031492 0.939269 0.274294 H\n0.967523 0.065091 0.724952 H\n0.320787 0.220983 0.430763 H\n0.675069 0.781996 0.569440 H\n0.314751 0.047432 0.427411 H\n0.684969 0.954418 0.571797 H\n0.396142 0.447380 0.410972 H\n0.601415 0.550181 0.585494 H\n0.225320 0.464597 0.384177 H\n0.765884 0.542685 0.625792 H\n0.980648 0.476941 0.409771 H\n0.022517 0.617860 0.492859 H\n0.432520 0.209066 0.076139 O\n0.566611 0.790266 0.923374 O\n0.317930 0.127868 0.491482 O\n0.684960 0.873495 0.507676 O\n0.600771 0.467384 0.113180 O\n0.398323 0.530171 0.887967 O\n0.932427 0.233065 0.065943 O\n0.064207 0.758136 0.934915 O\n0.661130 0.437121 0.385549 O\n0.340156 0.566103 0.615685 O\n0.113706 0.431935 0.136443 O\n0.885855 0.561905 0.840581 O\n0.690209 0.152810 0.301241 O\n0.311753 0.848426 0.701116 O\n0.930723 0.297459 0.344237 O\n0.069291 0.712443 0.650237 O\n0.165840 0.144093 0.216049 O\n0.833292 0.853510 0.785018 O\n0.259715 0.786413 0.430864 O\n0.745226 0.220266 0.569955 O\n0.522831 0.687337 0.302740 O\n0.477577 0.312815 0.697839 O\n0.972605 0.892443 0.212121 O\n0.026644 0.108724 0.789099 O\n0.799064 0.646170 0.201142 O\n0.198535 0.355192 0.791239 O\n0.281793 0.691588 0.156091 O\n0.719864 0.309606 0.843651 O\n0.399057 0.944868 0.220838 O\n0.603526 0.055330 0.776986 O\n0.735517 0.993783 0.020494 O\n0.262897 0.005830 0.979203 O\n0.324091 0.408260 0.355478 O\n0.666433 0.595034 0.644802 O\n0.044016 0.561435 0.405608 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-Si",
"density": 2.8948677703389984,
"density_atomic": 0.08732185986077473,
"volume": 755.8244877654904,
"volume_molar": 6.8964870533010325,
"formula_full": "Ca2 Mn7 Si10 H12 O35",
"formula_reduced": "Ca2Mn7Si10H12O35",
"formula_anonymous": "A2B7C10D12E35",
"energy": -500.947764,
"energy_per_atom": -7.590117636363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.226764,
"band_gap": 2.7286,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0070227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.798000Z",
"spacegroup": 1
},
{
"id": "mp-758566",
"created_at": "2022-09-04T14:41:35.360550Z",
"structure_string": "Li4 Fe4 P16 O48\n1.0\n8.856715 0.000000 0.000000\n0.000000 7.441017 0.000000\n0.000000 6.182300 14.169118\nLi Fe P O\n4 4 16 48\ndirect\n0.573092 0.863867 0.075678 Li\n0.073092 0.136133 0.424322 Li\n0.926908 0.863867 0.575678 Li\n0.426908 0.136133 0.924322 Li\n0.653021 0.320423 0.646901 Fe\n0.846979 0.320423 0.146901 Fe\n0.153021 0.679577 0.853099 Fe\n0.346979 0.679577 0.353099 Fe\n0.277674 0.366765 0.569842 P\n0.048170 0.646357 0.216803 P\n0.229700 0.775061 0.041597 P\n0.039142 0.097839 0.692302 P\n0.729700 0.224939 0.458403 P\n0.548170 0.353643 0.283197 P\n0.539142 0.902161 0.807698 P\n0.222326 0.366765 0.069842 P\n0.777674 0.633235 0.930158 P\n0.460858 0.097839 0.192302 P\n0.451830 0.646357 0.716803 P\n0.270300 0.775061 0.541597 P\n0.960858 0.902161 0.307698 P\n0.770300 0.224939 0.958403 P\n0.951830 0.353643 0.783197 P\n0.722326 0.633235 0.430158 P\n0.365927 0.902559 0.031680 O\n0.122407 0.800079 0.119813 O\n0.066393 0.206008 0.762746 O\n0.292457 0.433890 0.463859 O\n0.162422 0.568965 0.295349 O\n0.784431 0.450134 0.407924 O\n0.408688 0.269035 0.630550 O\n0.455335 0.501375 0.301358 O\n0.128968 0.234371 0.597011 O\n0.622402 0.094701 0.766512 O\n0.955335 0.498625 0.198642 O\n0.878629 0.096292 0.663132 O\n0.639577 0.197485 0.545206 O\n0.284431 0.549866 0.092076 O\n0.662422 0.431035 0.204651 O\n0.792457 0.566110 0.036141 O\n0.139577 0.802515 0.954794 O\n0.378629 0.903708 0.836868 O\n0.622407 0.199921 0.380187 O\n0.122402 0.905299 0.733488 O\n0.865927 0.097441 0.468320 O\n0.628968 0.765629 0.902989 O\n0.433607 0.206008 0.262746 O\n0.908688 0.730965 0.869450 O\n0.091312 0.269035 0.130550 O\n0.566393 0.793992 0.737254 O\n0.371032 0.234371 0.097011 O\n0.134073 0.902559 0.531680 O\n0.877598 0.094701 0.266512 O\n0.377593 0.800079 0.619813 O\n0.621371 0.096292 0.163132 O\n0.860423 0.197485 0.045206 O\n0.207543 0.433890 0.963859 O\n0.337578 0.568965 0.795349 O\n0.715569 0.450134 0.907924 O\n0.360423 0.802515 0.454794 O\n0.121371 0.903708 0.336868 O\n0.044665 0.501375 0.801358 O\n0.377598 0.905299 0.233488 O\n0.871032 0.765629 0.402989 O\n0.544665 0.498625 0.698642 O\n0.591312 0.730965 0.369450 O\n0.215569 0.549866 0.592076 O\n0.837578 0.431035 0.704651 O\n0.707543 0.566110 0.536141 O\n0.933607 0.793992 0.237254 O\n0.877593 0.199921 0.880187 O\n0.634073 0.097441 0.968320 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.6935597768640567,
"density_atomic": 0.07710538550113791,
"volume": 933.7869142608389,
"volume_molar": 7.810272552117809,
"formula_full": "Li4 Fe4 P16 O48",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -542.9551989500001,
"energy_per_atom": -7.541044429861112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.95519895,
"band_gap": 2.1598,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9996745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.634000Z",
"spacegroup": 14
},
{
"id": "mp-1218920",
"created_at": "2022-09-04T14:41:45.220358Z",
"structure_string": "Sn1 Sb1\n1.0\n3.074971 0.000000 0.000000\n0.000000 3.074971 0.000000\n0.000000 0.000000 6.259245\nSn Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sn",
"Sb"
],
"chemical_system": "Sb-Sn",
"density": 6.746926843444053,
"density_atomic": 0.033792941458546805,
"volume": 59.18395717204328,
"volume_molar": 17.820706041192807,
"formula_full": "Sn1 Sb1",
"formula_reduced": "SnSb",
"formula_anonymous": "AB",
"energy": -8.24461333,
"energy_per_atom": -4.122306665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.05261333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.704000Z",
"spacegroup": 123
},
{
"id": "mp-769560",
"created_at": "2022-09-04T14:41:35.234830Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n1.725100 -5.677400 -0.024039\n-5.246275 -1.527473 2.545575\n-3.567463 -1.079225 -7.734248\nLi Ti V O\n4 2 6 16\ndirect\n0.749383 0.749496 0.749662 Li\n0.249656 0.250248 0.249458 Li\n0.250549 0.751224 0.748797 Li\n0.749552 0.248107 0.251424 Li\n0.000478 0.996705 0.000247 Ti\n0.499125 0.498676 0.500283 Ti\n0.999757 0.501508 0.499311 V\n0.250672 0.749736 0.249676 V\n0.250568 0.250145 0.751461 V\n0.500852 0.003402 0.999512 V\n0.750785 0.249254 0.749063 V\n0.750517 0.749460 0.251435 V\n0.001086 0.515347 0.268194 O\n0.499473 0.015179 0.768254 O\n0.001077 0.483962 0.730353 O\n0.500070 0.984364 0.230517 O\n0.498244 0.513613 0.270965 O\n0.997328 0.013480 0.770940 O\n0.503871 0.485293 0.729385 O\n0.002237 0.985636 0.229660 O\n0.254392 0.788175 0.006873 O\n0.755851 0.288055 0.506194 O\n0.748679 0.784769 0.011575 O\n0.249880 0.284294 0.511458 O\n0.248561 0.216842 0.990695 O\n0.748663 0.717222 0.490371 O\n0.744258 0.212875 0.991860 O\n0.244427 0.712944 0.492427 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7053932319132614,
"density_atomic": 0.091193852415653,
"volume": 307.0382406083541,
"volume_molar": 6.603669655879488,
"formula_full": "Li4 Ti2 V6 O16",
"formula_reduced": "Li2TiV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -231.63389813,
"energy_per_atom": -8.272639218928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.44189813,
"band_gap": 0.4448000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.649000Z",
"spacegroup": 12
},
{
"id": "mp-861893",
"created_at": "2022-09-04T14:41:35.237004Z",
"structure_string": "Li2 La1 Pb1\n1.0\n0.000000 3.566604 3.566604\n3.566604 0.000000 3.566604\n3.566604 3.566604 0.000000\nLi La Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"La",
"Pb"
],
"chemical_system": "La-Li-Pb",
"density": 6.58782129189273,
"density_atomic": 0.044082408907413516,
"volume": 90.73914287218783,
"volume_molar": 13.661097270451647,
"formula_full": "Li2 La1 Pb1",
"formula_reduced": "Li2LaPb",
"formula_anonymous": "ABC2",
"energy": -13.98260579,
"energy_per_atom": -3.4956514475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.98260579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.440000Z",
"spacegroup": 225
},
{
"id": "mp-8769",
"created_at": "2022-09-04T14:41:35.243969Z",
"structure_string": "Rb4 Co2 Se4\n1.0\n-3.274485 3.614011 6.889777\n3.274485 -3.614011 6.889777\n3.274485 3.614011 -6.889777\nRb Co Se\n4 2 4\ndirect\n0.472741 0.645251 0.827490 Rb\n0.527259 0.354749 0.172510 Rb\n0.182238 0.854749 0.327490 Rb\n0.817762 0.145251 0.672510 Rb\n0.000000 0.250000 0.250000 Co\n0.000000 0.750000 0.750000 Co\n0.923173 0.596475 0.326698 Se\n0.730223 0.903525 0.826698 Se\n0.269777 0.096475 0.173302 Se\n0.076827 0.403525 0.673302 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Co",
"Se"
],
"chemical_system": "Co-Rb-Se",
"density": 3.9489052839080494,
"density_atomic": 0.03066213333448714,
"volume": 326.13516779514265,
"volume_molar": 19.64031887248568,
"formula_full": "Rb4 Co2 Se4",
"formula_reduced": "Rb2CoSe2",
"formula_anonymous": "AB2C2",
"energy": -41.19060886,
"energy_per_atom": -4.119060886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.30260886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9995474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.851000Z",
"spacegroup": 72
},
{
"id": "mp-1204279",
"created_at": "2022-09-04T14:41:35.251203Z",
"structure_string": "Si16 Te8 H176 Pd8 C64 Cl16\n1.0\n13.097466 -0.031149 0.460921\n-0.049164 13.319476 1.498432\n-0.050004 0.079834 23.265264\nSi Te H Pd C Cl\n16 8 176 8 64 16\ndirect\n0.242571 0.355132 0.346160 Si\n0.757429 0.644868 0.653840 Si\n0.185063 0.419414 0.629166 Si\n0.814936 0.580586 0.370834 Si\n0.301514 0.913499 0.630720 Si\n0.698486 0.086501 0.369280 Si\n0.078792 0.828914 0.852093 Si\n0.921208 0.171086 0.147907 Si\n0.582868 0.725438 0.876325 Si\n0.417132 0.274562 0.123675 Si\n0.248973 0.887719 0.346266 Si\n0.751027 0.112281 0.653734 Si\n0.115593 0.708607 0.139446 Si\n0.884407 0.291393 0.860554 Si\n0.631520 0.703532 0.164355 Si\n0.368480 0.296468 0.835645 Si\n0.266448 0.846072 0.494085 Te\n0.733552 0.153928 0.505915 Te\n0.236692 0.339877 0.495604 Te\n0.763308 0.660123 0.504396 Te\n0.653469 0.736660 0.016282 Te\n0.346531 0.263340 0.983718 Te\n0.153727 0.762299 0.991695 Te\n0.846273 0.237701 0.008305 Te\n0.325817 0.018215 0.534044 H\n0.674183 0.981785 0.465956 H\n0.421514 0.923354 0.543592 H\n0.578486 0.076646 0.456408 H\n0.392194 0.927151 0.409851 H\n0.607806 0.072849 0.590149 H\n0.286950 0.010978 0.416804 H\n0.713050 0.989022 0.583196 H\n0.075747 0.422399 0.541978 H\n0.924253 0.577601 0.458022 H\n0.173894 0.516248 0.530098 H\n0.826106 0.483752 0.469902 H\n0.235449 0.493663 0.410896 H\n0.764551 0.506337 0.589104 H\n0.117092 0.425563 0.414578 H\n0.882908 0.574437 0.585422 H\n0.556613 0.602453 0.091706 H\n0.443387 0.397547 0.908294 H\n0.491742 0.720080 0.091039 H\n0.508258 0.279920 0.908961 H\n0.475084 0.696209 0.968738 H\n0.524916 0.303791 0.031262 H\n0.564717 0.596846 0.963656 H\n0.435283 0.403154 0.036344 H\n0.992614 0.781798 0.064220 H\n0.007386 0.218202 0.935780 H\n0.091965 0.869387 0.074712 H\n0.908035 0.130613 0.925288 H\n0.053903 0.917604 0.940897 H\n0.946097 0.082396 0.059103 H\n0.971837 0.810199 0.945261 H\n0.028163 0.189801 0.054739 H\n0.388193 0.956155 0.275651 H\n0.611807 0.043845 0.724349 H\n0.269556 0.949002 0.241316 H\n0.730444 0.050998 0.758684 H\n0.292117 0.047486 0.284224 H\n0.707883 0.952514 0.715776 H\n0.361823 0.737940 0.339625 H\n0.638177 0.262060 0.660375 H\n0.247898 0.703401 0.380418 H\n0.752102 0.296599 0.619582 H\n0.245181 0.726339 0.303864 H\n0.754819 0.273661 0.696136 H\n0.088800 0.986485 0.351311 H\n0.911200 0.013515 0.648689 H\n0.071499 0.881763 0.311980 H\n0.928501 0.118237 0.688020 H\n0.071696 0.864743 0.388991 H\n0.928304 0.135257 0.611009 H\n0.241993 0.734918 0.632477 H\n0.758007 0.265082 0.367523 H\n0.374743 0.740207 0.646401 H\n0.625257 0.259793 0.353599 H\n0.282366 0.760412 0.701271 H\n0.717634 0.239588 0.298729 H\n0.171162 0.049075 0.630336 H\n0.828838 0.950925 0.369664 H\n0.113044 0.932427 0.621512 H\n0.886956 0.067573 0.378488 H\n0.151869 0.957048 0.691111 H\n0.848131 0.042952 0.308889 H\n0.405574 0.056572 0.657752 H\n0.594426 0.943428 0.342248 H\n0.382230 0.964455 0.718293 H\n0.617770 0.035545 0.281707 H\n0.476775 0.942967 0.664654 H\n0.523225 0.057033 0.335346 H\n0.318344 0.553608 0.625004 H\n0.681656 0.446392 0.374996 H\n0.330029 0.465140 0.687552 H\n0.669971 0.534860 0.312448 H\n0.374269 0.434715 0.618616 H\n0.625731 0.565285 0.381384 H\n0.006483 0.454474 0.662485 H\n0.993517 0.545526 0.337515 H\n0.095816 0.480360 0.714737 H\n0.904184 0.519640 0.285263 H\n0.080737 0.566889 0.651665 H\n0.919263 0.433111 0.348335 H\n0.106876 0.247392 0.651819 H\n0.893124 0.752608 0.348181 H\n0.239182 0.239893 0.632549 H\n0.760818 0.760107 0.367451 H\n0.200730 0.269860 0.702136 H\n0.799270 0.730140 0.297864 H\n0.175704 0.493317 0.276450 H\n0.824296 0.506683 0.723550 H\n0.306545 0.514605 0.289814 H\n0.693455 0.485395 0.710186 H\n0.272209 0.424828 0.243037 H\n0.727791 0.575172 0.756963 H\n0.070447 0.293087 0.324125 H\n0.929553 0.706913 0.675875 H\n0.168527 0.224092 0.292420 H\n0.831473 0.775908 0.707580 H\n0.135915 0.198137 0.367603 H\n0.864085 0.801863 0.632397 H\n0.371618 0.234824 0.392054 H\n0.628382 0.765176 0.607946 H\n0.397853 0.265098 0.316690 H\n0.602147 0.734902 0.683310 H\n0.428908 0.352025 0.365834 H\n0.571092 0.647975 0.634166 H\n0.720239 0.537162 0.176882 H\n0.279761 0.462838 0.823118 H\n0.799102 0.629893 0.136959 H\n0.200898 0.370107 0.863041 H\n0.783383 0.628152 0.213195 H\n0.216617 0.371848 0.786805 H\n0.509744 0.595089 0.229618 H\n0.490256 0.404911 0.770382 H\n0.567403 0.687540 0.267057 H\n0.432597 0.312460 0.732943 H\n0.466893 0.721566 0.219436 H\n0.533107 0.278434 0.780564 H\n0.729011 0.859372 0.125096 H\n0.270989 0.140628 0.874904 H\n0.614172 0.890451 0.161343 H\n0.385828 0.109549 0.838657 H\n0.720291 0.844537 0.201980 H\n0.279709 0.155463 0.798020 H\n0.741202 0.745478 0.814289 H\n0.258798 0.254522 0.185711 H\n0.768809 0.763951 0.886365 H\n0.231191 0.236049 0.113635 H\n0.751771 0.640172 0.867713 H\n0.248229 0.359828 0.132287 H\n0.525450 0.663373 0.785594 H\n0.474550 0.336627 0.214406 H\n0.542436 0.561712 0.840475 H\n0.457564 0.438288 0.159525 H\n0.431245 0.637458 0.842246 H\n0.568755 0.362542 0.157754 H\n0.555841 0.886069 0.813776 H\n0.444159 0.113931 0.186224 H\n0.454773 0.863675 0.866894 H\n0.545227 0.136325 0.133106 H\n0.574617 0.908454 0.886542 H\n0.425383 0.091546 0.113458 H\n0.968157 0.754929 0.201828 H\n0.031843 0.245071 0.798172 H\n0.072554 0.708497 0.243272 H\n0.927446 0.291503 0.756728 H\n0.074682 0.834686 0.209618 H\n0.925318 0.165314 0.790382 H\n0.102294 0.534682 0.106968 H\n0.897706 0.465318 0.893032 H\n0.089568 0.533366 0.183517 H\n0.910432 0.466634 0.816483 H\n0.986914 0.573927 0.138812 H\n0.013086 0.426073 0.861188 H\n0.301073 0.691358 0.109656 H\n0.698927 0.308642 0.890344 H\n0.278942 0.801269 0.144026 H\n0.721058 0.198731 0.855974 H\n0.283060 0.681792 0.186058 H\n0.716940 0.318208 0.813942 H\n0.006383 0.997536 0.818242 H\n0.993617 0.002464 0.181758 H\n0.004048 0.916474 0.763002 H\n0.995952 0.083526 0.236998 H\n0.911384 0.901935 0.820863 H\n0.088616 0.098065 0.179137 H\n0.233901 0.940749 0.843416 H\n0.766099 0.059251 0.156584 H\n0.268531 0.812386 0.858436 H\n0.731469 0.187614 0.141564 H\n0.233521 0.860374 0.787748 H\n0.766479 0.139626 0.212252 H\n0.973110 0.676539 0.844174 H\n0.026890 0.323461 0.155826 H\n0.069570 0.692823 0.788286 H\n0.930430 0.307177 0.211714 H\n0.101012 0.642577 0.859600 H\n0.898988 0.357423 0.140400 H\n0.079286 0.892568 0.505591 Pd\n0.920714 0.107432 0.494409 Pd\n0.421419 0.391244 0.507386 Pd\n0.578581 0.608756 0.492614 Pd\n0.608894 0.922211 0.003245 Pd\n0.391106 0.077789 0.996755 Pd\n0.107920 0.579032 0.988666 Pd\n0.892080 0.420968 0.011334 Pd\n0.339870 0.939484 0.550587 C\n0.660130 0.060516 0.449413 C\n0.308384 0.932930 0.412436 C\n0.691616 0.067070 0.587564 C\n0.156647 0.438769 0.548821 C\n0.843353 0.561231 0.451179 C\n0.200848 0.418707 0.412292 C\n0.799152 0.581293 0.587708 C\n0.566438 0.683413 0.094534 C\n0.433562 0.316587 0.905466 C\n0.553719 0.678706 0.955625 C\n0.446281 0.321294 0.044375 C\n0.074389 0.789741 0.071522 C\n0.925611 0.210259 0.928478 C\n0.048617 0.838747 0.931967 C\n0.951383 0.161253 0.068033 C\n0.305543 0.967377 0.280898 C\n0.694457 0.032623 0.719102 C\n0.279241 0.751461 0.342394 C\n0.720759 0.248539 0.657606 C\n0.107270 0.906791 0.349984 C\n0.892730 0.093209 0.650016 C\n0.300231 0.774404 0.654459 C\n0.699769 0.225596 0.345541 C\n0.172586 0.968064 0.644596 C\n0.827414 0.031936 0.355404 C\n0.400955 0.975407 0.671505 C\n0.599045 0.024593 0.328495 C\n0.313684 0.473432 0.641196 C\n0.686316 0.526568 0.358804 C\n0.082325 0.486628 0.668039 C\n0.917675 0.513372 0.331961 C\n0.182225 0.281453 0.656066 C\n0.817775 0.718547 0.343934 C\n0.250072 0.456722 0.283109 C\n0.749928 0.543278 0.716891 C\n0.145580 0.258410 0.331603 C\n0.854420 0.741590 0.668397 C\n0.371975 0.296332 0.356381 C\n0.628025 0.703668 0.643619 C\n0.743660 0.616515 0.173578 C\n0.256340 0.383485 0.826422 C\n0.534735 0.674013 0.225660 C\n0.465265 0.325987 0.774340 C\n0.677640 0.836806 0.162734 C\n0.322360 0.163194 0.837266 C\n0.724172 0.717794 0.860000 C\n0.275828 0.282206 0.140000 C\n0.513780 0.638929 0.832164 C\n0.486220 0.361071 0.167836 C\n0.537675 0.858019 0.859276 C\n0.462325 0.141981 0.140724 C\n0.051702 0.757634 0.204162 C\n0.948298 0.242366 0.795838 C\n0.070587 0.575151 0.141746 C\n0.929413 0.424849 0.858254 C\n0.257865 0.721466 0.145000 C\n0.742135 0.278534 0.855000 C\n0.992036 0.919831 0.809784 C\n0.007964 0.080169 0.190216 C\n0.216234 0.864221 0.834044 C\n0.783766 0.135779 0.165956 C\n0.053371 0.698119 0.834555 C\n0.946629 0.301881 0.165445 C\n0.103408 0.066714 0.483958 Cl\n0.896592 0.933286 0.516042 Cl\n0.052720 0.721125 0.526991 Cl\n0.947280 0.278875 0.473009 Cl\n0.400653 0.562395 0.476098 Cl\n0.599347 0.437605 0.523902 Cl\n0.445716 0.222672 0.538498 Cl\n0.554284 0.777328 0.461502 Cl\n0.431652 0.897945 0.014267 Cl\n0.568348 0.102055 0.985733 Cl\n0.783669 0.949047 0.993662 Cl\n0.216331 0.050953 0.006338 Cl\n0.932345 0.601148 0.006305 Cl\n0.067655 0.398852 0.993695 Cl\n0.280215 0.556513 0.968857 Cl\n0.719785 0.443487 0.031143 Cl\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pd",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Pd-Si-Te",
"density": 1.569475682305679,
"density_atomic": 0.0709820711045198,
"volume": 4057.362591969531,
"volume_molar": 8.484030778888528,
"formula_full": "Si16 Te8 H176 Pd8 C64 Cl16",
"formula_reduced": "Si2TeH22Pd(C4Cl)2",
"formula_anonymous": "ABC2D2E8F22",
"energy": -1444.43306251,
"energy_per_atom": -5.015392578159722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.60906251,
"band_gap": 1.7525,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.940000Z",
"spacegroup": 2
},
{
"id": "mp-1202866",
"created_at": "2022-09-04T14:41:35.256550Z",
"structure_string": "Na4 Ti4 Si3 O22\n1.0\n5.658486 -5.373131 0.000000\n5.658486 5.373131 0.000000\n0.556320 0.000000 7.783284\nNa Ti Si O\n4 4 3 22\ndirect\n0.724747 0.724747 0.724747 Na\n0.380995 0.380995 0.960845 Na\n0.960845 0.380995 0.380995 Na\n0.380995 0.960845 0.380995 Na\n0.112705 0.112705 0.112705 Ti\n0.848941 0.144477 0.848941 Ti\n0.144477 0.848941 0.848941 Ti\n0.848941 0.848941 0.144477 Ti\n0.986263 0.986263 0.493009 Si\n0.493009 0.986263 0.986263 Si\n0.986263 0.493009 0.986263 Si\n0.880131 0.880131 0.880131 O\n0.107678 0.862623 0.107678 O\n0.862623 0.107678 0.107678 O\n0.107678 0.107678 0.862623 O\n0.106072 0.361632 0.106072 O\n0.361632 0.106072 0.106072 O\n0.106072 0.106072 0.361632 O\n0.861159 0.395092 0.861159 O\n0.395092 0.861159 0.861159 O\n0.861159 0.861159 0.395092 O\n0.126166 0.604727 0.867809 O\n0.867809 0.604727 0.126166 O\n0.604727 0.867809 0.126166 O\n0.604727 0.126166 0.867809 O\n0.867809 0.126166 0.604727 O\n0.126166 0.867809 0.604727 O\n0.337049 0.337049 0.551163 O\n0.551163 0.337049 0.337049 O\n0.337049 0.551163 0.337049 O\n0.522040 0.307377 0.522040 O\n0.307377 0.522040 0.522040 O\n0.522040 0.522040 0.307377 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Ti",
"density": 2.5250046155273767,
"density_atomic": 0.0697257817190205,
"volume": 473.2826106271954,
"volume_molar": 8.636892425628009,
"formula_full": "Na4 Ti4 Si3 O22",
"formula_reduced": "Na4Ti4Si3O22",
"formula_anonymous": "A3B4C4D22",
"energy": -230.74023448,
"energy_per_atom": -6.992128317575758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.74023448,
"band_gap": 1.8712,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.947000Z",
"spacegroup": 160
}
]
}