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_gap_direct&page=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12180",
"results": [
{
"id": "mp-754024",
"created_at": "2022-09-04T14:44:29.216606Z",
"structure_string": "Li2 Ti4 V6 O20\n1.0\n-0.933332 5.014973 -0.222989\n1.526000 -1.415033 14.862466\n5.144309 -0.015635 0.129337\nLi Ti V O\n2 4 6 20\ndirect\n0.770754 0.272990 0.426550 Li\n0.270417 0.772966 0.926991 Li\n0.381067 0.343216 0.783910 Ti\n0.880686 0.843305 0.283513 Ti\n0.183289 0.162136 0.748435 Ti\n0.683230 0.662117 0.248460 Ti\n0.992597 0.501459 0.505444 V\n0.416198 0.445159 0.247645 V\n0.045286 0.065533 0.267135 V\n0.492744 0.001689 0.005236 V\n0.915946 0.945113 0.747418 V\n0.545205 0.565349 0.766705 V\n0.652549 0.430808 0.605055 O\n0.152613 0.930719 0.104471 O\n0.059785 0.263321 0.816392 O\n0.559562 0.763276 0.316267 O\n0.259193 0.467515 0.861193 O\n0.759374 0.967640 0.361313 O\n0.354734 0.109216 0.095379 O\n0.854809 0.609204 0.595302 O\n0.537432 0.345020 0.134170 O\n0.037030 0.845052 0.633891 O\n0.967649 0.161328 0.379844 O\n0.467587 0.661158 0.879976 O\n0.132236 0.393164 0.401004 O\n0.632164 0.893208 0.901342 O\n0.229218 0.032278 0.640168 O\n0.729284 0.532190 0.140445 O\n0.480241 0.239690 0.669994 O\n0.980070 0.739716 0.169954 O\n0.843168 0.064388 0.899411 O\n0.343031 0.564365 0.399268 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.6238737192240817,
"density_atomic": 0.08403877371337502,
"volume": 380.7766175782156,
"volume_molar": 7.165907466164703,
"formula_full": "Li2 Ti4 V6 O20",
"formula_reduced": "LiTi2V3O10",
"formula_anonymous": "AB2C3D10",
"energy": -278.73531797000004,
"energy_per_atom": -8.710478686562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.79531797,
"band_gap": 1.4482999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.841000Z",
"spacegroup": 1
},
{
"id": "mp-1246396",
"created_at": "2022-09-04T14:44:42.126733Z",
"structure_string": "Rb12 Re2 N8\n1.0\n8.802660 0.000000 0.000000\n0.000000 8.802660 0.000000\n0.000000 0.000000 7.504430\nRb Re N\n12 2 8\ndirect\n0.000000 0.500000 0.749496 Rb\n0.500000 0.000000 0.750504 Rb\n0.500000 0.000000 0.250504 Rb\n0.000000 0.500000 0.249496 Rb\n0.212898 0.212898 0.500000 Rb\n0.787102 0.787102 0.500000 Rb\n0.712898 0.712898 0.000000 Rb\n0.287102 0.287102 0.000000 Rb\n0.787102 0.212898 0.500000 Rb\n0.212898 0.787102 0.500000 Rb\n0.287102 0.712898 0.000000 Rb\n0.712898 0.287102 0.000000 Rb\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.323616 0.500000 0.361398 N\n0.676384 0.500000 0.361398 N\n0.823616 0.000000 0.138602 N\n0.176384 0.000000 0.138602 N\n0.500000 0.323616 0.638602 N\n0.500000 0.676384 0.638602 N\n0.000000 0.823616 0.861398 N\n0.000000 0.176384 0.861398 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Re",
"N"
],
"chemical_system": "N-Rb-Re",
"density": 4.312249017653718,
"density_atomic": 0.0378335517904632,
"volume": 581.4944396932248,
"volume_molar": 15.91746075904514,
"formula_full": "Rb12 Re2 N8",
"formula_reduced": "Rb6ReN4",
"formula_anonymous": "AB4C6",
"energy": -105.17705479,
"energy_per_atom": -4.780775217727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.28905479,
"band_gap": 0.2772999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0266209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.742000Z",
"spacegroup": 137
},
{
"id": "mp-972549",
"created_at": "2022-09-04T14:44:42.172201Z",
"structure_string": "Sm2 Lu6\n1.0\n3.564361 -6.173654 0.000000\n3.564361 6.173654 0.000000\n0.000000 0.000000 5.573253\nSm Lu\n2 6\ndirect\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.164866 0.329732 0.250000 Lu\n0.670268 0.835134 0.250000 Lu\n0.164866 0.835134 0.250000 Lu\n0.835134 0.670268 0.750000 Lu\n0.329732 0.164866 0.750000 Lu\n0.835134 0.164866 0.750000 Lu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sm",
"Lu"
],
"chemical_system": "Lu-Sm",
"density": 9.142985636088394,
"density_atomic": 0.032615742053049186,
"volume": 245.28033079817953,
"volume_molar": 18.463908471575007,
"formula_full": "Sm2 Lu6",
"formula_reduced": "SmLu3",
"formula_anonymous": "AB3",
"energy": -36.50843613,
"energy_per_atom": -4.56355451625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.50843613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4221335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.285000Z",
"spacegroup": 194
},
{
"id": "mp-1100741",
"created_at": "2022-09-04T14:44:42.177820Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.440314 6.502775 0.000000\n-1.440314 6.502775 0.000000\n0.000000 0.637561 15.287617\nLi Mn Co O\n9 2 5 16\ndirect\n0.938142 0.938142 0.682056 Li\n0.314764 0.314764 0.556829 Li\n0.685236 0.685236 0.443171 Li\n0.563126 0.563126 0.813111 Li\n0.183833 0.183833 0.935847 Li\n0.816167 0.816167 0.064153 Li\n0.061858 0.061858 0.317944 Li\n0.436874 0.436874 0.186889 Li\n0.000000 0.000000 0.500000 Li\n0.247463 0.247463 0.749095 Mn\n0.752537 0.752537 0.250905 Mn\n0.610166 0.610166 0.616257 Co\n0.389834 0.389834 0.383743 Co\n0.124736 0.124736 0.123517 Co\n0.500000 0.500000 0.000000 Co\n0.875264 0.875264 0.876483 Co\n0.780438 0.780438 0.670018 O\n0.156156 0.156156 0.538075 O\n0.524879 0.524879 0.400657 O\n0.393145 0.393145 0.790841 O\n0.029437 0.029437 0.909758 O\n0.652209 0.652209 0.040767 O\n0.892079 0.892079 0.284964 O\n0.279959 0.279959 0.166668 O\n0.107921 0.107921 0.715036 O\n0.475121 0.475121 0.599343 O\n0.843844 0.843844 0.461925 O\n0.720041 0.720041 0.833332 O\n0.347791 0.347791 0.959233 O\n0.970563 0.970563 0.090242 O\n0.219562 0.219562 0.329982 O\n0.606855 0.606855 0.209159 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.192398681863489,
"density_atomic": 0.11174401697432924,
"volume": 286.36879956938816,
"volume_molar": 5.389228813372134,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.25728709,
"energy_per_atom": -6.5080402215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.73928709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.550000Z",
"spacegroup": 12
},
{
"id": "mp-1232815",
"created_at": "2022-09-04T14:44:42.206936Z",
"structure_string": "Ca6 Mn2 Co2 O12\n1.0\n0.006156 0.005701 6.401077\n6.403693 0.004399 -0.224980\n-0.235893 6.403371 -0.226319\nCa Mn Co O\n6 2 2 12\ndirect\n0.751973 0.390113 0.110058 Ca\n0.250768 0.610165 0.889831 Ca\n0.388974 0.111075 0.749855 Ca\n0.111109 0.748183 0.388587 Ca\n0.611282 0.888375 0.247817 Ca\n0.889633 0.251412 0.610570 Ca\n0.499016 0.499415 0.501638 Mn\n0.998604 0.001168 0.000503 Mn\n0.255193 0.246335 0.248493 Co\n0.753313 0.751961 0.744747 Co\n0.582333 0.453634 0.787416 O\n0.955358 0.084706 0.286930 O\n0.786961 0.582208 0.454825 O\n0.043345 0.915931 0.712739 O\n0.915162 0.714188 0.045696 O\n0.456133 0.786886 0.585308 O\n0.081196 0.287156 0.953324 O\n0.414468 0.544565 0.214400 O\n0.544051 0.212048 0.417774 O\n0.286591 0.955817 0.083449 O\n0.212841 0.418350 0.546902 O\n0.711698 0.046310 0.919138 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mn-O",
"density": 4.176329269717535,
"density_atomic": 0.08380899593271425,
"volume": 262.5016533745688,
"volume_molar": 7.185554119792647,
"formula_full": "Ca6 Mn2 Co2 O12",
"formula_reduced": "Ca3MnCoO6",
"formula_anonymous": "ABC3D6",
"energy": -161.36450883999998,
"energy_per_atom": -7.334750401818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.50850884,
"band_gap": 2.1034,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0046606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.926000Z",
"spacegroup": 9
},
{
"id": "mp-1200995",
"created_at": "2022-09-04T14:44:42.221753Z",
"structure_string": "Sm8 Ni28\n1.0\n2.487923 -4.309208 0.000000\n2.487923 4.309208 0.000000\n0.000000 0.000000 24.357812\nSm Ni\n8 28\ndirect\n0.333333 0.666667 0.470116 Sm\n0.666667 0.333333 0.529884 Sm\n0.666667 0.333333 0.970116 Sm\n0.333333 0.666667 0.029884 Sm\n0.333333 0.666667 0.325703 Sm\n0.666667 0.333333 0.674297 Sm\n0.666667 0.333333 0.825703 Sm\n0.333333 0.666667 0.174297 Sm\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.832546 0.167454 0.250000 Ni\n0.832546 0.665092 0.250000 Ni\n0.334908 0.167454 0.250000 Ni\n0.167454 0.832546 0.750000 Ni\n0.167454 0.334908 0.750000 Ni\n0.665092 0.832546 0.750000 Ni\n0.833862 0.166138 0.413062 Ni\n0.833862 0.667724 0.413062 Ni\n0.332276 0.166138 0.413062 Ni\n0.166138 0.833862 0.586938 Ni\n0.166138 0.332276 0.586938 Ni\n0.667724 0.833862 0.586938 Ni\n0.166138 0.833862 0.913062 Ni\n0.166138 0.332276 0.913062 Ni\n0.667724 0.833862 0.913062 Ni\n0.833862 0.166138 0.086938 Ni\n0.833862 0.667724 0.086938 Ni\n0.332276 0.166138 0.086938 Ni\n0.000000 0.000000 0.331162 Ni\n0.000000 0.000000 0.668838 Ni\n0.000000 0.000000 0.831162 Ni\n0.000000 0.000000 0.168838 Ni\n0.333333 0.666667 0.667478 Ni\n0.666667 0.333333 0.332522 Ni\n0.666667 0.333333 0.167478 Ni\n0.333333 0.666667 0.832522 Ni\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Sm",
"Ni"
],
"chemical_system": "Ni-Sm",
"density": 9.049537324121188,
"density_atomic": 0.0689286604394488,
"volume": 522.2791183012272,
"volume_molar": 8.736773240051894,
"formula_full": "Sm8 Ni28",
"formula_reduced": "Sm2Ni7",
"formula_anonymous": "A2B7",
"energy": -211.79074727,
"energy_per_atom": -5.883076313055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.79074727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2540379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.617000Z",
"spacegroup": 194
},
{
"id": "mp-680095",
"created_at": "2022-09-04T14:44:42.332527Z",
"structure_string": "Cd20 I40\n1.0\n2.170970 -3.760231 0.000000\n2.170970 3.760231 0.000000\n0.000000 0.000000 146.801091\nCd I\n20 40\ndirect\n0.000000 0.000000 0.962502 Cd\n0.000000 0.000000 0.012498 Cd\n0.333333 0.666667 0.762491 Cd\n0.000000 0.000000 0.312494 Cd\n0.333333 0.666667 0.662495 Cd\n0.000000 0.000000 0.862500 Cd\n0.333333 0.666667 0.462502 Cd\n0.000000 0.000000 0.412507 Cd\n0.333333 0.666667 0.362505 Cd\n0.000000 0.000000 0.612500 Cd\n0.333333 0.666667 0.162495 Cd\n0.000000 0.000000 0.512497 Cd\n0.333333 0.666667 0.912494 Cd\n0.333333 0.666667 0.812498 Cd\n0.333333 0.666667 0.262493 Cd\n0.000000 0.000000 0.212501 Cd\n0.000000 0.000000 0.712500 Cd\n0.000000 0.000000 0.112500 Cd\n0.333333 0.666667 0.562495 Cd\n0.333333 0.666667 0.062498 Cd\n0.333333 0.666667 0.100727 I\n0.666667 0.333333 0.624284 I\n0.000000 0.000000 0.900713 I\n0.666667 0.333333 0.824280 I\n0.000000 0.000000 0.650714 I\n0.666667 0.333333 0.874284 I\n0.666667 0.333333 0.524284 I\n0.666667 0.333333 0.174283 I\n0.666667 0.333333 0.674282 I\n0.333333 0.666667 0.600727 I\n0.000000 0.000000 0.550709 I\n0.000000 0.000000 0.450714 I\n0.666667 0.333333 0.924282 I\n0.666667 0.333333 0.474284 I\n0.333333 0.666667 0.300718 I\n0.666667 0.333333 0.574277 I\n0.000000 0.000000 0.350719 I\n0.333333 0.666667 0.400729 I\n0.333333 0.666667 0.950726 I\n0.333333 0.666667 0.200725 I\n0.000000 0.000000 0.750706 I\n0.000000 0.000000 0.050714 I\n0.666667 0.333333 0.974284 I\n0.666667 0.333333 0.324275 I\n0.666667 0.333333 0.024284 I\n0.000000 0.000000 0.150714 I\n0.333333 0.666667 0.000726 I\n0.666667 0.333333 0.274278 I\n0.333333 0.666667 0.850727 I\n0.666667 0.333333 0.074284 I\n0.666667 0.333333 0.124285 I\n0.666667 0.333333 0.774277 I\n0.333333 0.666667 0.500725 I\n0.333333 0.666667 0.700725 I\n0.000000 0.000000 0.250707 I\n0.666667 0.333333 0.424288 I\n0.666667 0.333333 0.224283 I\n0.000000 0.000000 0.800717 I\n0.666667 0.333333 0.724282 I\n0.666667 0.333333 0.374290 I\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.07450230144408,
"density_atomic": 0.025033618177754763,
"volume": 2396.776989005803,
"volume_molar": 24.056213996869865,
"formula_full": "Cd20 I40",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -129.65708911000002,
"energy_per_atom": -2.160951485166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.49708911,
"band_gap": 2.325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.987000Z",
"spacegroup": 156
},
{
"id": "mp-11269",
"created_at": "2022-09-04T14:44:42.242673Z",
"structure_string": "Ba1 Sn3 Pd1\n1.0\n-2.483843 2.483843 5.683901\n2.483843 -2.483843 5.683901\n2.483843 2.483843 -5.683901\nBa Sn Pd\n1 3 1\ndirect\n0.000265 0.000265 0.000000 Ba\n0.250032 0.750032 0.500000 Sn\n0.412539 0.412539 0.000000 Sn\n0.750032 0.250032 0.500000 Sn\n0.649133 0.649133 0.000000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"Pd"
],
"chemical_system": "Ba-Pd-Sn",
"density": 7.101605276317229,
"density_atomic": 0.035646363013351376,
"volume": 140.26676432956836,
"volume_molar": 16.894123974848153,
"formula_full": "Ba1 Sn3 Pd1",
"formula_reduced": "BaSn3Pd",
"formula_anonymous": "ABC3",
"energy": -22.36204624,
"energy_per_atom": -4.472409248,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.36204624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.394000Z",
"spacegroup": 107
},
{
"id": "mp-1143521",
"created_at": "2022-09-04T14:44:42.260784Z",
"structure_string": "Si4 W2 O12\n1.0\n4.611766 4.924735 0.000000\n-4.611766 4.924735 0.000000\n0.000000 1.897791 5.098691\nSi W O\n4 2 12\ndirect\n0.775246 0.612598 0.756957 Si\n0.387402 0.224754 0.743043 Si\n0.612598 0.775246 0.256957 Si\n0.224754 0.387402 0.243043 Si\n0.893783 0.106217 0.750000 W\n0.106217 0.893783 0.250000 W\n0.643433 0.637611 0.537283 O\n0.362389 0.356567 0.962717 O\n0.356567 0.362389 0.462717 O\n0.637611 0.643433 0.037283 O\n0.887094 0.392967 0.795928 O\n0.607033 0.112906 0.704072 O\n0.112906 0.607033 0.204072 O\n0.392967 0.887094 0.295928 O\n0.811380 0.941868 0.139003 O\n0.058132 0.188620 0.360997 O\n0.941868 0.811380 0.639003 O\n0.188620 0.058132 0.860997 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Si",
"W",
"O"
],
"chemical_system": "O-Si-W",
"density": 4.81824764098437,
"density_atomic": 0.07772016023610155,
"volume": 231.60014010932102,
"volume_molar": 7.748492465411405,
"formula_full": "Si4 W2 O12",
"formula_reduced": "Si2WO6",
"formula_anonymous": "AB2C6",
"energy": -157.0655965,
"energy_per_atom": -8.725866472222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.9455965,
"band_gap": 2.9858,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9990162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.082000Z",
"spacegroup": 15
},
{
"id": "mp-695398",
"created_at": "2022-09-04T14:44:42.313900Z",
"structure_string": "Na6 P2 H48 S2 O30\n1.0\n13.071944 -4.668552 0.000000\n13.071944 4.668552 0.000000\n11.404604 0.000000 7.912402\nNa P H S O\n6 2 48 2 30\ndirect\n0.234608 0.234608 0.234608 Na\n0.376450 0.376450 0.376450 Na\n0.623550 0.623550 0.623550 Na\n0.765392 0.765392 0.765392 Na\n0.848183 0.848183 0.848183 Na\n0.151817 0.151817 0.151817 Na\n0.527164 0.527164 0.527164 P\n0.472836 0.472836 0.472836 P\n0.449461 0.261083 0.876999 H\n0.876999 0.449461 0.261083 H\n0.557599 0.360435 0.843429 H\n0.261083 0.876999 0.449461 H\n0.806366 0.237464 0.827720 H\n0.843429 0.557599 0.360435 H\n0.976294 0.468102 0.409140 H\n0.360435 0.843429 0.557599 H\n0.468102 0.409140 0.976294 H\n0.827720 0.806366 0.237464 H\n0.237464 0.827720 0.806366 H\n0.762536 0.193634 0.172280 H\n0.409140 0.976294 0.468102 H\n0.007128 0.324243 0.786748 H\n0.023706 0.590860 0.531898 H\n0.590860 0.531898 0.023706 H\n0.639565 0.442401 0.156571 H\n0.324243 0.786748 0.007128 H\n0.172280 0.762536 0.193634 H\n0.103210 0.286879 0.881457 H\n0.786748 0.007128 0.324243 H\n0.156571 0.639565 0.442401 H\n0.531898 0.023706 0.590860 H\n0.196774 0.380396 0.792409 H\n0.193634 0.172280 0.762536 H\n0.917568 0.488980 0.979451 H\n0.286879 0.881457 0.103210 H\n0.738917 0.550539 0.123001 H\n0.442401 0.156571 0.639565 H\n0.380396 0.792409 0.196774 H\n0.123001 0.738917 0.550539 H\n0.881457 0.103210 0.286879 H\n0.979451 0.917568 0.488980 H\n0.488980 0.979451 0.917568 H\n0.550539 0.123001 0.738917 H\n0.020549 0.511020 0.082432 H\n0.792409 0.196774 0.380396 H\n0.207591 0.619604 0.803226 H\n0.619604 0.803226 0.207591 H\n0.082432 0.020549 0.511020 H\n0.118543 0.713121 0.896790 H\n0.511020 0.082432 0.020549 H\n0.713121 0.896790 0.118543 H\n0.803226 0.207591 0.619604 H\n0.213252 0.675757 0.992872 H\n0.896790 0.118543 0.713121 H\n0.675757 0.992872 0.213252 H\n0.992872 0.213252 0.675757 H\n0.306281 0.306281 0.306281 S\n0.693719 0.693719 0.693719 S\n0.571546 0.398919 0.866471 O\n0.136536 0.295426 0.437056 O\n0.295426 0.437056 0.136536 O\n0.866471 0.571546 0.398919 O\n0.398919 0.866471 0.571546 O\n0.437056 0.136536 0.295426 O\n0.601081 0.428454 0.133529 O\n0.863464 0.562944 0.704574 O\n0.562944 0.704574 0.863464 O\n0.133529 0.601081 0.428454 O\n0.704574 0.863464 0.562944 O\n0.116097 0.332684 0.902447 O\n0.428454 0.133529 0.601081 O\n0.811313 0.590345 0.001032 O\n0.332684 0.902447 0.116097 O\n0.001032 0.811313 0.590345 O\n0.590345 0.001032 0.811313 O\n0.902447 0.116097 0.332684 O\n0.998968 0.409655 0.188687 O\n0.097553 0.667316 0.883903 O\n0.667316 0.883903 0.097553 O\n0.188687 0.998968 0.409655 O\n0.409655 0.188687 0.998968 O\n0.883903 0.097553 0.667316 O\n0.159374 0.775881 0.915790 O\n0.775881 0.915790 0.159374 O\n0.915790 0.159374 0.775881 O\n0.224119 0.840626 0.084210 O\n0.840626 0.084210 0.224119 O\n0.084210 0.224119 0.840626 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S",
"density": 1.3624528384912604,
"density_atomic": 0.0911217293218437,
"volume": 965.7411097761578,
"volume_molar": 6.608896478171175,
"formula_full": "Na6 P2 H48 S2 O30",
"formula_reduced": "Na3PH24SO15",
"formula_anonymous": "ABC3D15E24",
"energy": -450.26965777,
"energy_per_atom": -5.116700656477272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.65965777,
"band_gap": 0.8104999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8186319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.683000Z",
"spacegroup": 155
},
{
"id": "mp-938535",
"created_at": "2022-09-04T14:44:42.722786Z",
"structure_string": "Li4 Ti8 Nb4 Cu8 O36\n1.0\n6.475089 0.000000 0.000000\n-2.196136 6.148722 0.000000\n-2.095341 -3.075695 15.939569\nLi Ti Nb Cu O\n4 8 4 8 36\ndirect\n0.031438 0.948542 0.976721 Li\n0.003792 0.501612 0.832211 Li\n0.012950 0.912596 0.679356 Li\n0.069592 0.111048 0.325040 Li\n0.017397 0.491723 0.664428 Ti\n0.013896 0.010503 0.498109 Ti\n0.002692 0.513985 0.334578 Ti\n0.999949 0.990992 0.828653 Ti\n0.514510 0.506619 0.496044 Ti\n0.993097 0.482122 0.002787 Ti\n0.521812 0.509833 0.165980 Ti\n0.015037 0.015354 0.165174 Ti\n0.488206 0.490543 0.833473 Nb\n0.506769 0.998700 0.663011 Nb\n0.514393 0.002172 0.331827 Nb\n0.509901 0.995316 0.003186 Nb\n0.496476 0.998643 0.834243 Cu\n0.510396 0.499527 0.663182 Cu\n0.502747 0.002961 0.498764 Cu\n0.496211 0.497673 0.332675 Cu\n0.001261 0.501477 0.499628 Cu\n0.502166 0.501155 0.002076 Cu\n0.495877 0.998100 0.169557 Cu\n0.004817 0.500950 0.165762 Cu\n0.819909 0.301571 0.961368 O\n0.871740 0.188805 0.769977 O\n0.827289 0.713551 0.821525 O\n0.824803 0.314395 0.622714 O\n0.701032 0.871360 0.940949 O\n0.488330 0.176087 0.898509 O\n0.700128 0.523365 0.724205 O\n0.875040 0.179651 0.433676 O\n0.815396 0.688280 0.496078 O\n0.310824 0.487906 0.942040 O\n0.496790 0.818314 0.771726 O\n0.697633 0.869021 0.606226 O\n0.829480 0.306257 0.289657 O\n0.489491 0.184761 0.561575 O\n0.304927 0.131326 0.724657 O\n0.687795 0.508037 0.392855 O\n0.868362 0.181062 0.105377 O\n0.179207 0.289698 0.841662 O\n0.821017 0.687959 0.163723 O\n0.123628 0.814522 0.897543 O\n0.310655 0.487156 0.606041 O\n0.689889 0.866656 0.272898 O\n0.510464 0.818973 0.437383 O\n0.183742 0.706787 0.702040 O\n0.478946 0.179865 0.231907 O\n0.300611 0.126846 0.391033 O\n0.700573 0.523090 0.059268 O\n0.180712 0.309543 0.501831 O\n0.129277 0.824273 0.562490 O\n0.303388 0.484884 0.273352 O\n0.507367 0.815279 0.107048 O\n0.309923 0.131445 0.060733 O\n0.175151 0.688948 0.377067 O\n0.179403 0.304133 0.171096 O\n0.124546 0.818891 0.231515 O\n0.177151 0.695156 0.041791 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.8843853263882195,
"density_atomic": 0.09454619954347439,
"volume": 634.6103840208903,
"volume_molar": 6.369521767219094,
"formula_full": "Li4 Ti8 Nb4 Cu8 O36",
"formula_reduced": "LiTi2NbCu2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -355.15890061000005,
"energy_per_atom": -5.919315010166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.42690061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0683242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.578000Z",
"spacegroup": 1
},
{
"id": "mp-646182",
"created_at": "2022-09-04T14:44:42.834925Z",
"structure_string": "Mg30 V12 Mo12 O96\n1.0\n10.478825 0.000000 0.000000\n0.000000 10.230450 0.000000\n0.000000 0.036159 17.683186\nMg V Mo O\n30 12 12 96\ndirect\n0.925893 0.115239 0.473509 Mg\n0.250000 0.118441 0.799905 Mg\n0.750000 0.112111 0.302332 Mg\n0.750000 0.364242 0.194548 Mg\n0.421859 0.364328 0.527213 Mg\n0.925131 0.885676 0.026486 Mg\n0.250000 0.887889 0.697668 Mg\n0.074107 0.884761 0.526491 Mg\n0.574869 0.885676 0.026486 Mg\n0.250000 0.054792 0.250966 Mg\n0.250000 0.787206 0.250647 Mg\n0.425131 0.114324 0.973514 Mg\n0.250000 0.364560 0.696717 Mg\n0.077756 0.636061 0.972711 Mg\n0.577756 0.363939 0.027289 Mg\n0.422244 0.636061 0.972711 Mg\n0.078141 0.364328 0.527213 Mg\n0.921859 0.635672 0.472787 Mg\n0.425893 0.884761 0.526491 Mg\n0.922244 0.363939 0.027289 Mg\n0.574107 0.115239 0.473509 Mg\n0.578141 0.635672 0.472787 Mg\n0.750000 0.212794 0.749353 Mg\n0.750000 0.945208 0.749034 Mg\n0.250000 0.635758 0.805452 Mg\n0.250000 0.323384 0.247276 Mg\n0.750000 0.881559 0.200095 Mg\n0.074869 0.114324 0.973514 Mg\n0.750000 0.676616 0.752724 Mg\n0.750000 0.635440 0.303283 Mg\n0.975004 0.885922 0.342186 V\n0.250000 0.887951 0.061467 V\n0.475004 0.114078 0.657814 V\n0.526671 0.139239 0.157859 V\n0.973329 0.139239 0.157859 V\n0.750000 0.112049 0.938533 V\n0.473329 0.860761 0.842141 V\n0.026671 0.860761 0.842141 V\n0.524996 0.885922 0.342186 V\n0.024996 0.114078 0.657814 V\n0.750000 0.858398 0.559293 V\n0.250000 0.141602 0.440707 V\n0.468119 0.608538 0.656206 Mo\n0.028612 0.361924 0.843854 Mo\n0.031881 0.608538 0.656206 Mo\n0.968119 0.391462 0.343794 Mo\n0.750000 0.607464 0.947703 Mo\n0.750000 0.358430 0.555002 Mo\n0.528612 0.638076 0.156146 Mo\n0.971388 0.638076 0.156146 Mo\n0.250000 0.392536 0.052297 Mo\n0.531881 0.391462 0.343794 Mo\n0.250000 0.641570 0.444998 Mo\n0.471388 0.361924 0.843854 Mo\n0.626832 0.042334 0.213383 O\n0.111986 0.674957 0.204118 O\n0.116320 0.047866 0.463160 O\n0.250000 0.780662 0.511790 O\n0.486829 0.792358 0.423055 O\n0.128242 0.465929 0.784589 O\n0.386159 0.291928 0.031709 O\n0.614053 0.207633 0.958347 O\n0.250000 0.533984 0.986178 O\n0.376020 0.211966 0.715765 O\n0.879367 0.537322 0.373993 O\n0.613841 0.708072 0.968291 O\n0.615562 0.078982 0.705096 O\n0.373168 0.957666 0.786617 O\n0.885236 0.817324 0.795724 O\n0.002084 0.292117 0.425717 O\n0.126832 0.957666 0.786617 O\n0.502084 0.707883 0.574283 O\n0.614764 0.817324 0.795724 O\n0.883680 0.952134 0.536840 O\n0.390041 0.432733 0.297072 O\n0.114053 0.792367 0.041653 O\n0.112264 0.719422 0.871234 O\n0.616320 0.952134 0.536840 O\n0.385236 0.182676 0.204276 O\n0.013171 0.792358 0.423055 O\n0.750000 0.566083 0.851621 O\n0.620633 0.537322 0.373993 O\n0.371758 0.465929 0.784589 O\n0.623980 0.788034 0.284235 O\n0.113841 0.291928 0.031709 O\n0.513171 0.207642 0.576945 O\n0.873168 0.042334 0.213383 O\n0.383680 0.047866 0.463160 O\n0.384438 0.921018 0.294904 O\n0.250000 0.922519 0.157355 O\n0.120633 0.462678 0.626007 O\n0.884438 0.078982 0.705096 O\n0.114764 0.182676 0.204276 O\n0.750000 0.466016 0.013822 O\n0.250000 0.684161 0.349651 O\n0.123980 0.211966 0.715765 O\n0.250000 0.025848 0.999492 O\n0.750000 0.720112 0.496997 O\n0.250000 0.184470 0.344951 O\n0.868898 0.287662 0.286511 O\n0.631102 0.287662 0.286511 O\n0.119918 0.218153 0.873726 O\n0.385947 0.792367 0.041653 O\n0.750000 0.974152 0.000508 O\n0.387990 0.539100 0.463589 O\n0.750000 0.077481 0.842645 O\n0.986829 0.207642 0.576945 O\n0.886159 0.708072 0.968291 O\n0.619918 0.781847 0.126274 O\n0.368898 0.712338 0.713489 O\n0.115562 0.921018 0.294904 O\n0.131102 0.712338 0.713489 O\n0.495239 0.047444 0.076939 O\n0.890041 0.567267 0.702928 O\n0.611986 0.025233 0.371138 O\n0.995239 0.952556 0.923061 O\n0.876020 0.788034 0.284235 O\n0.388014 0.974767 0.628862 O\n0.885947 0.207633 0.958347 O\n0.871758 0.534071 0.215411 O\n0.111986 0.974767 0.628862 O\n0.750000 0.815530 0.655049 O\n0.489306 0.537806 0.074317 O\n0.989306 0.462194 0.925683 O\n0.379367 0.462678 0.626007 O\n0.497916 0.292117 0.425717 O\n0.380082 0.218153 0.873726 O\n0.997916 0.707883 0.574283 O\n0.888014 0.325043 0.795882 O\n0.004761 0.047444 0.076939 O\n0.628242 0.534071 0.215411 O\n0.010694 0.537806 0.074317 O\n0.611986 0.325043 0.795882 O\n0.750000 0.219338 0.488210 O\n0.880082 0.781847 0.126274 O\n0.387736 0.719422 0.871234 O\n0.112010 0.539100 0.463589 O\n0.504761 0.952556 0.923061 O\n0.612010 0.460900 0.536411 O\n0.388014 0.674957 0.204118 O\n0.250000 0.433917 0.148379 O\n0.109959 0.432733 0.297072 O\n0.609959 0.567267 0.702928 O\n0.612264 0.280578 0.128766 O\n0.750000 0.315839 0.650349 O\n0.510694 0.462194 0.925683 O\n0.250000 0.279888 0.503003 O\n0.887736 0.280578 0.128766 O\n0.888014 0.025233 0.371138 O\n0.887990 0.460900 0.536411 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Mg",
"V",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O-V",
"density": 3.5280536526693242,
"density_atomic": 0.07912676660141729,
"volume": 1895.6922725730747,
"volume_molar": 7.610750468719562,
"formula_full": "Mg30 V12 Mo12 O96",
"formula_reduced": "Mg5V2(MoO8)2",
"formula_anonymous": "A2B2C5D16",
"energy": -1147.64323985,
"energy_per_atom": -7.650954932333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1022.86723985,
"band_gap": 2.5128000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.532000Z",
"spacegroup": 11
}
]
}