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=-band_gap&page=76",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=74",
"results": [
{
"id": "mp-1019539",
"created_at": "2022-09-04T14:45:17.658228Z",
"structure_string": "Ba4 B8 S12 O52\n1.0\n4.498162 0.000000 0.000000\n0.000000 12.657665 0.000000\n0.000000 0.000000 17.553785\nBa B S O\n4 8 12 52\ndirect\n0.972442 0.250000 0.781496 Ba\n0.527558 0.250000 0.281496 Ba\n0.027558 0.750000 0.218504 Ba\n0.472442 0.750000 0.718504 Ba\n0.562671 0.150569 0.079427 B\n0.937329 0.349431 0.579427 B\n0.437329 0.650569 0.920573 B\n0.062671 0.849431 0.420573 B\n0.437329 0.849431 0.920573 B\n0.062671 0.650569 0.420573 B\n0.562671 0.349431 0.079427 B\n0.937329 0.150569 0.579427 B\n0.442944 0.063666 0.647262 S\n0.057056 0.436334 0.147262 S\n0.557056 0.563666 0.352738 S\n0.942944 0.936334 0.852738 S\n0.557056 0.936334 0.352738 S\n0.942944 0.563666 0.852738 S\n0.442944 0.436334 0.647262 S\n0.057056 0.063666 0.147262 S\n0.366716 0.250000 0.953815 S\n0.133284 0.250000 0.453815 S\n0.633284 0.750000 0.046185 S\n0.866716 0.750000 0.546185 S\n0.963816 0.250000 0.616316 O\n0.536184 0.250000 0.116316 O\n0.036184 0.750000 0.383684 O\n0.463816 0.750000 0.883684 O\n0.485973 0.152897 0.996942 O\n0.014027 0.347103 0.496942 O\n0.514027 0.652897 0.003058 O\n0.985973 0.847103 0.503058 O\n0.514027 0.847103 0.003058 O\n0.985973 0.652897 0.503058 O\n0.485973 0.347103 0.996942 O\n0.014027 0.152897 0.496942 O\n0.474469 0.134763 0.712439 O\n0.025531 0.365237 0.212439 O\n0.525531 0.634763 0.287561 O\n0.974469 0.865237 0.787561 O\n0.525531 0.865237 0.287561 O\n0.974469 0.634763 0.787561 O\n0.474469 0.365237 0.712439 O\n0.025531 0.134763 0.212439 O\n0.494623 0.250000 0.877426 O\n0.005377 0.250000 0.377426 O\n0.505377 0.750000 0.122574 O\n0.994623 0.750000 0.622574 O\n0.047036 0.250000 0.951898 O\n0.452964 0.250000 0.451898 O\n0.952964 0.750000 0.048102 O\n0.547036 0.750000 0.548102 O\n0.510525 0.954407 0.662460 O\n0.989475 0.545593 0.162460 O\n0.489475 0.454407 0.337540 O\n0.010525 0.045593 0.837540 O\n0.489475 0.045593 0.337540 O\n0.010525 0.454407 0.837540 O\n0.510525 0.545593 0.662460 O\n0.989475 0.954407 0.162460 O\n0.120553 0.066510 0.618111 O\n0.379447 0.433490 0.118111 O\n0.879447 0.566510 0.381889 O\n0.620553 0.933490 0.881889 O\n0.879447 0.933490 0.381889 O\n0.620553 0.566510 0.881889 O\n0.120553 0.433490 0.618111 O\n0.379447 0.066510 0.118111 O\n0.624340 0.105108 0.579403 O\n0.875660 0.394892 0.079403 O\n0.375660 0.605108 0.420597 O\n0.124340 0.894892 0.920597 O\n0.375660 0.894892 0.420597 O\n0.124340 0.605108 0.920597 O\n0.624340 0.394892 0.579403 O\n0.875660 0.105108 0.079403 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ba",
"B",
"S",
"O"
],
"chemical_system": "B-Ba-O-S",
"density": 3.0779272614660087,
"density_atomic": 0.0760421045161031,
"volume": 999.4462999627505,
"volume_molar": 7.919481974259034,
"formula_full": "Ba4 B8 S12 O52",
"formula_reduced": "BaB2S3O13",
"formula_anonymous": "AB2C3D13",
"energy": -544.02756402,
"energy_per_atom": -7.158257421315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.30356402,
"band_gap": 6.0715,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0180695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.733000Z",
"spacegroup": 62
},
{
"id": "mp-1208392",
"created_at": "2022-09-04T14:44:28.794252Z",
"structure_string": "Tb4 Mg4 B20 O40\n1.0\n7.659790 0.000000 0.000000\n0.000000 8.642422 0.000000\n0.000000 8.077060 9.387932\nTb Mg B O\n4 4 20 40\ndirect\n0.190699 0.946495 0.240530 Tb\n0.809301 0.053505 0.759470 Tb\n0.690699 0.053505 0.259470 Tb\n0.309301 0.946495 0.740530 Tb\n0.909177 0.526197 0.372256 Mg\n0.090823 0.473803 0.627744 Mg\n0.409177 0.473803 0.127744 Mg\n0.590823 0.526197 0.872256 Mg\n0.826664 0.912320 0.104126 B\n0.173336 0.087680 0.895874 B\n0.326664 0.087680 0.395874 B\n0.673336 0.912320 0.604126 B\n0.576353 0.658288 0.258704 B\n0.423647 0.341712 0.741296 B\n0.076353 0.341712 0.241296 B\n0.923647 0.658288 0.758704 B\n0.812579 0.477882 0.088081 B\n0.187421 0.522118 0.911919 B\n0.312579 0.522118 0.411919 B\n0.687421 0.477882 0.588081 B\n0.468276 0.722344 0.555583 B\n0.531724 0.277656 0.444417 B\n0.968276 0.277656 0.944417 B\n0.031724 0.722344 0.055583 B\n0.598077 0.846389 0.995520 B\n0.401923 0.153611 0.004480 B\n0.098077 0.153611 0.504480 B\n0.901923 0.846389 0.495520 B\n0.913276 0.312823 0.193955 O\n0.086724 0.687177 0.806045 O\n0.413276 0.687177 0.306045 O\n0.586724 0.312823 0.693955 O\n0.873712 0.673708 0.009406 O\n0.126288 0.326292 0.990594 O\n0.373712 0.326292 0.490594 O\n0.626288 0.673708 0.509406 O\n0.390944 0.906692 0.418742 O\n0.609056 0.093308 0.581258 O\n0.890944 0.093308 0.081258 O\n0.109056 0.906692 0.918742 O\n0.710966 0.803247 0.231207 O\n0.289034 0.196753 0.768793 O\n0.210966 0.196753 0.268793 O\n0.789034 0.803247 0.731207 O\n0.651214 0.423859 0.073332 O\n0.348786 0.576141 0.926668 O\n0.151214 0.576141 0.426668 O\n0.848786 0.423859 0.573332 O\n0.771527 0.973325 0.479621 O\n0.228473 0.026675 0.520379 O\n0.271527 0.026675 0.020379 O\n0.728473 0.973325 0.979621 O\n0.649990 0.452696 0.365437 O\n0.350010 0.547304 0.634563 O\n0.149990 0.547304 0.134563 O\n0.850010 0.452696 0.865437 O\n0.530862 0.689460 0.127744 O\n0.469138 0.310540 0.872256 O\n0.030862 0.310540 0.372256 O\n0.969138 0.689460 0.627744 O\n0.952677 0.882454 0.376330 O\n0.047323 0.117546 0.623670 O\n0.452677 0.117546 0.123670 O\n0.547323 0.882454 0.876330 O\n0.971873 0.766531 0.148116 O\n0.028127 0.233469 0.851884 O\n0.471873 0.233469 0.351884 O\n0.528127 0.766531 0.648116 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Tb",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Tb",
"density": 4.246027605571746,
"density_atomic": 0.10941746422193867,
"volume": 621.4730023542778,
"volume_molar": 5.503820439290107,
"formula_full": "Tb4 Mg4 B20 O40",
"formula_reduced": "TbMg(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -567.65769048,
"energy_per_atom": -8.347907212941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.17769048,
"band_gap": 6.070600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.753000Z",
"spacegroup": 14
},
{
"id": "mp-24170",
"created_at": "2022-09-04T14:41:11.883211Z",
"structure_string": "Ca4 P4 H12 O16\n1.0\n6.792947 0.000000 0.000000\n0.000000 7.748762 0.000000\n0.000000 2.745052 7.492331\nCa P H O\n4 4 12 16\ndirect\n0.871560 0.389765 0.351895 Ca\n0.371560 0.610235 0.148105 Ca\n0.128440 0.610235 0.648105 Ca\n0.628440 0.389765 0.851895 Ca\n0.866295 0.724159 0.989016 P\n0.366295 0.275841 0.510984 P\n0.133705 0.275841 0.010984 P\n0.633705 0.724159 0.489016 P\n0.945679 0.187135 0.722343 H\n0.445679 0.812865 0.777657 H\n0.054321 0.812865 0.277657 H\n0.554321 0.187135 0.222343 H\n0.918877 0.003475 0.679292 H\n0.418877 0.996525 0.820708 H\n0.081123 0.996525 0.320708 H\n0.581123 0.003475 0.179292 H\n0.226304 0.114095 0.009246 H\n0.726304 0.885905 0.490754 H\n0.773696 0.885905 0.990754 H\n0.273696 0.114095 0.509246 H\n0.904780 0.139202 0.627507 O\n0.789540 0.567237 0.541846 O\n0.210460 0.432763 0.458154 O\n0.710460 0.567237 0.041846 O\n0.475573 0.675551 0.638520 O\n0.975573 0.324449 0.861480 O\n0.524427 0.324449 0.361480 O\n0.024427 0.675551 0.138520 O\n0.552346 0.765509 0.300376 O\n0.052346 0.234491 0.199624 O\n0.447654 0.234491 0.699624 O\n0.947654 0.765509 0.800376 O\n0.095220 0.860798 0.372493 O\n0.595220 0.139202 0.127507 O\n0.289540 0.432763 0.958154 O\n0.404780 0.860798 0.872493 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P",
"density": 2.325470950465415,
"density_atomic": 0.09128407036820502,
"volume": 394.3732992491436,
"volume_molar": 6.597143111288736,
"formula_full": "Ca4 P4 H12 O16",
"formula_reduced": "CaPH3O4",
"formula_anonymous": "ABC3D4",
"energy": -227.80294137,
"energy_per_atom": -6.3278594825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.81094137,
"band_gap": 6.067200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.893000Z",
"spacegroup": 14
},
{
"id": "mp-14638",
"created_at": "2022-09-04T14:43:35.747869Z",
"structure_string": "Rb4 Li2 Ga2 F12\n1.0\n9.830890 -2.983410 0.000000\n9.830890 2.983410 0.000000\n8.925506 0.000000 5.087483\nRb Li Ga F\n4 2 2 12\ndirect\n0.717124 0.717124 0.717124 Rb\n0.282876 0.282876 0.282876 Rb\n0.872438 0.872438 0.872438 Rb\n0.127562 0.127562 0.127562 Rb\n0.404058 0.404058 0.404058 Li\n0.595942 0.595942 0.595942 Li\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.193174 0.727535 0.193174 F\n0.806826 0.272465 0.806826 F\n0.193174 0.193174 0.727535 F\n0.727535 0.193174 0.193174 F\n0.806826 0.806826 0.272465 F\n0.272465 0.806826 0.806826 F\n0.164866 0.606735 0.606735 F\n0.606735 0.606735 0.164866 F\n0.606735 0.164866 0.606735 F\n0.393265 0.835134 0.393265 F\n0.835134 0.393265 0.393265 F\n0.393265 0.393265 0.835134 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ga",
"F"
],
"chemical_system": "F-Ga-Li-Rb",
"density": 4.023988982539857,
"density_atomic": 0.06701796728663305,
"volume": 298.4274338620393,
"volume_molar": 8.985860066813956,
"formula_full": "Rb4 Li2 Ga2 F12",
"formula_reduced": "Rb2LiGaF6",
"formula_anonymous": "ABC2D6",
"energy": -98.56151921,
"energy_per_atom": -4.9280759605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.01751921000002,
"band_gap": 6.066000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.930000Z",
"spacegroup": 166
},
{
"id": "mp-13827",
"created_at": "2022-09-04T14:41:32.399935Z",
"structure_string": "Ca12 B24 O48\n1.0\n9.088439 0.000000 0.000000\n0.000000 9.088439 0.000000\n0.000000 0.000000 9.088439\nCa B O\n12 24 48\ndirect\n0.372994 0.127006 0.872994 Ca\n0.127006 0.872994 0.372994 Ca\n0.872994 0.372994 0.127006 Ca\n0.627006 0.627006 0.627006 Ca\n0.627006 0.872994 0.127006 Ca\n0.872994 0.127006 0.627006 Ca\n0.127006 0.627006 0.872994 Ca\n0.372994 0.372994 0.372994 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.810021 0.845181 0.381141 B\n0.618859 0.189979 0.154819 B\n0.118859 0.310021 0.845181 B\n0.381141 0.689979 0.345181 B\n0.310021 0.845181 0.118859 B\n0.345181 0.381141 0.689979 B\n0.845181 0.118859 0.310021 B\n0.189979 0.154819 0.618859 B\n0.154819 0.618859 0.189979 B\n0.689979 0.345181 0.381141 B\n0.810021 0.654819 0.881141 B\n0.654819 0.881141 0.810021 B\n0.118859 0.189979 0.345181 B\n0.345181 0.118859 0.189979 B\n0.189979 0.345181 0.118859 B\n0.310021 0.654819 0.618859 B\n0.845181 0.381141 0.810021 B\n0.881141 0.810021 0.654819 B\n0.154819 0.881141 0.689979 B\n0.654819 0.618859 0.310021 B\n0.689979 0.154819 0.881141 B\n0.618859 0.310021 0.654819 B\n0.881141 0.689979 0.154819 B\n0.381141 0.810021 0.845181 B\n0.590664 0.282309 0.494385 O\n0.909336 0.717691 0.994385 O\n0.994385 0.909336 0.717691 O\n0.717691 0.994385 0.909336 O\n0.782309 0.005615 0.409336 O\n0.494385 0.590664 0.282309 O\n0.282309 0.494385 0.590664 O\n0.505615 0.090664 0.217691 O\n0.005615 0.409336 0.782309 O\n0.217691 0.505615 0.090664 O\n0.409336 0.782309 0.005615 O\n0.090664 0.217691 0.505615 O\n0.332486 0.267980 0.120491 O\n0.120491 0.332486 0.267980 O\n0.267980 0.120491 0.332486 O\n0.232020 0.879509 0.832486 O\n0.620491 0.167514 0.732020 O\n0.732020 0.620491 0.167514 O\n0.379509 0.667514 0.767980 O\n0.879509 0.832486 0.232020 O\n0.767980 0.379509 0.667514 O\n0.832486 0.232020 0.879509 O\n0.667514 0.767980 0.379509 O\n0.167514 0.732020 0.620491 O\n0.667514 0.732020 0.879509 O\n0.879509 0.667514 0.732020 O\n0.732020 0.879509 0.667514 O\n0.767980 0.120491 0.167514 O\n0.379509 0.832486 0.267980 O\n0.267980 0.379509 0.832486 O\n0.620491 0.332486 0.232020 O\n0.120491 0.167514 0.767980 O\n0.232020 0.620491 0.332486 O\n0.167514 0.767980 0.120491 O\n0.332486 0.232020 0.620491 O\n0.832486 0.267980 0.379509 O\n0.090664 0.282309 0.005615 O\n0.005615 0.090664 0.282309 O\n0.282309 0.005615 0.090664 O\n0.409336 0.717691 0.505615 O\n0.505615 0.409336 0.717691 O\n0.717691 0.505615 0.409336 O\n0.494385 0.909336 0.782309 O\n0.994385 0.590664 0.217691 O\n0.782309 0.494385 0.909336 O\n0.590664 0.217691 0.994385 O\n0.909336 0.782309 0.494385 O\n0.217691 0.994385 0.590664 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 3.3364870161018305,
"density_atomic": 0.11189518434142637,
"volume": 750.7025480532777,
"volume_molar": 5.381948111032741,
"formula_full": "Ca12 B24 O48",
"formula_reduced": "Ca(BO2)2",
"formula_anonymous": "AB2C4",
"energy": -681.24481444,
"energy_per_atom": -8.110057314761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -648.26881444,
"band_gap": 6.0656,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.99e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.134000Z",
"spacegroup": 205
},
{
"id": "mp-558491",
"created_at": "2022-09-04T14:46:51.942340Z",
"structure_string": "Ba2 Al2 B2 O6 F4\n1.0\n2.469322 -4.276992 0.000000\n2.469322 4.276992 0.000000\n0.000000 0.000000 9.600970\nBa Al B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.384566 0.055325 0.250000 O\n0.329241 0.944675 0.750000 O\n0.670759 0.615434 0.250000 O\n0.615434 0.670759 0.750000 O\n0.055325 0.384566 0.750000 O\n0.944675 0.329241 0.250000 O\n0.666667 0.333333 0.555686 F\n0.333333 0.666667 0.444314 F\n0.333333 0.666667 0.055686 F\n0.666667 0.333333 0.944314 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ba",
"Al",
"B",
"O",
"F"
],
"chemical_system": "Al-B-Ba-F-O",
"density": 4.276110165473015,
"density_atomic": 0.07889667679950803,
"volume": 202.7968813015933,
"volume_molar": 7.6329460305450425,
"formula_full": "Ba2 Al2 B2 O6 F4",
"formula_reduced": "BaAlBO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -118.71064397,
"energy_per_atom": -7.419415248125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.74064397,
"band_gap": 6.0642000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.204000Z",
"spacegroup": 190
},
{
"id": "mp-554560",
"created_at": "2022-09-04T14:41:36.056017Z",
"structure_string": "Li8 Be6 P6 Br2 O24\n1.0\n8.172346 0.000000 0.000000\n0.000000 8.172346 0.000000\n0.000000 0.000000 8.172346\nLi Be P Br O\n8 6 6 2 24\ndirect\n0.816584 0.816584 0.183416 Li\n0.683416 0.683416 0.683416 Li\n0.683416 0.316584 0.316584 Li\n0.183416 0.816584 0.816584 Li\n0.816584 0.183416 0.816584 Li\n0.316584 0.316584 0.683416 Li\n0.183416 0.183416 0.183416 Li\n0.316584 0.683416 0.316584 Li\n0.500000 0.750000 0.000000 Be\n0.000000 0.500000 0.250000 Be\n0.250000 0.000000 0.500000 Be\n0.500000 0.250000 0.000000 Be\n0.000000 0.500000 0.750000 Be\n0.750000 0.000000 0.500000 Be\n0.500000 0.000000 0.250000 P\n0.000000 0.250000 0.500000 P\n0.250000 0.500000 0.000000 P\n0.000000 0.750000 0.500000 P\n0.500000 0.000000 0.750000 P\n0.750000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.078862 0.354886 0.636952 O\n0.854886 0.421138 0.863048 O\n0.136952 0.145114 0.421138 O\n0.578862 0.136952 0.854886 O\n0.636952 0.921138 0.645114 O\n0.921138 0.354886 0.363048 O\n0.863048 0.145114 0.578862 O\n0.421138 0.136952 0.145114 O\n0.354886 0.363048 0.921138 O\n0.354886 0.636952 0.078862 O\n0.363048 0.921138 0.354886 O\n0.421138 0.863048 0.854886 O\n0.145114 0.421138 0.136952 O\n0.078862 0.645114 0.363048 O\n0.863048 0.854886 0.421138 O\n0.645114 0.363048 0.078862 O\n0.363048 0.078862 0.645114 O\n0.136952 0.854886 0.578862 O\n0.578862 0.863048 0.145114 O\n0.636952 0.078862 0.354886 O\n0.645114 0.636952 0.921138 O\n0.921138 0.645114 0.636952 O\n0.854886 0.578862 0.136952 O\n0.145114 0.578862 0.863048 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Be",
"P",
"Br",
"O"
],
"chemical_system": "Be-Br-Li-O-P",
"density": 2.553251644588923,
"density_atomic": 0.08427865484027917,
"volume": 545.8084266671908,
"volume_molar": 7.145511246486871,
"formula_full": "Li8 Be6 P6 Br2 O24",
"formula_reduced": "Li4Be3P3BrO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -323.12940107,
"energy_per_atom": -7.024552197173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.57340107,
"band_gap": 6.0638000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.182000Z",
"spacegroup": 218
},
{
"id": "mp-1199691",
"created_at": "2022-09-04T14:39:43.410717Z",
"structure_string": "Mg4 B16 H80 N8\n1.0\n5.198405 0.000000 0.000000\n0.000000 13.275854 0.000000\n0.000000 0.000000 14.494627\nMg B H N\n4 16 80 8\ndirect\n0.211227 0.508181 0.871081 Mg\n0.711227 0.991819 0.128919 Mg\n0.288773 0.491819 0.371081 Mg\n0.788773 0.008181 0.628919 Mg\n0.456109 0.382608 0.253022 B\n0.956109 0.117392 0.746978 B\n0.043891 0.617392 0.753022 B\n0.543891 0.882608 0.246978 B\n0.532882 0.092492 0.007758 B\n0.032882 0.407508 0.992242 B\n0.967118 0.907508 0.507758 B\n0.467118 0.592492 0.492242 B\n0.400390 0.366847 0.779236 B\n0.900390 0.133153 0.220764 B\n0.099610 0.633153 0.279236 B\n0.599610 0.866847 0.720764 B\n0.076393 0.360275 0.467816 B\n0.576393 0.139725 0.532184 B\n0.423607 0.639725 0.967816 B\n0.923607 0.860275 0.032184 B\n0.319370 0.210300 0.811452 H\n0.819370 0.289700 0.188548 H\n0.180630 0.789700 0.311452 H\n0.680630 0.710300 0.688548 H\n0.631739 0.234323 0.810769 H\n0.131739 0.265677 0.189231 H\n0.868261 0.765677 0.310769 H\n0.368261 0.734323 0.689231 H\n0.452135 0.267713 0.900189 H\n0.952135 0.232287 0.099811 H\n0.047865 0.732287 0.400189 H\n0.547865 0.767713 0.599811 H\n0.022107 0.458058 0.588998 H\n0.522107 0.041942 0.411002 H\n0.477893 0.541942 0.088998 H\n0.977893 0.958058 0.911002 H\n0.794600 0.371345 0.579324 H\n0.294600 0.128655 0.420676 H\n0.705400 0.628655 0.079324 H\n0.205400 0.871345 0.920676 H\n0.083056 0.339959 0.617353 H\n0.583056 0.160041 0.382647 H\n0.416944 0.660041 0.117353 H\n0.916944 0.839959 0.882647 H\n0.231290 0.413810 0.253251 H\n0.731290 0.086190 0.746749 H\n0.268710 0.586190 0.753251 H\n0.768710 0.913810 0.246749 H\n0.546667 0.400483 0.177284 H\n0.046667 0.099517 0.822716 H\n0.953333 0.599517 0.677284 H\n0.453333 0.900483 0.322716 H\n0.592107 0.425675 0.310932 H\n0.092107 0.074325 0.689068 H\n0.907893 0.574325 0.810932 H\n0.407893 0.925675 0.189068 H\n0.454587 0.292746 0.271393 H\n0.954587 0.207254 0.728607 H\n0.045413 0.707254 0.771393 H\n0.545413 0.792746 0.228607 H\n0.484744 0.060866 0.931064 H\n0.984744 0.439134 0.068936 H\n0.015256 0.939134 0.431064 H\n0.515256 0.560866 0.568936 H\n0.768935 0.083011 0.021055 H\n0.268935 0.416989 0.978945 H\n0.731065 0.916989 0.521055 H\n0.231065 0.583011 0.478945 H\n0.477620 0.180781 0.019060 H\n0.977620 0.319219 0.980940 H\n0.022380 0.819219 0.519060 H\n0.522380 0.680781 0.480940 H\n0.404317 0.042980 0.064089 H\n0.904317 0.457020 0.935911 H\n0.095683 0.957020 0.564089 H\n0.595683 0.542980 0.435911 H\n0.168373 0.384362 0.785592 H\n0.668373 0.115638 0.214408 H\n0.331627 0.615638 0.285592 H\n0.831627 0.884362 0.714408 H\n0.533429 0.432722 0.815122 H\n0.033429 0.067278 0.184878 H\n0.966571 0.567278 0.315122 H\n0.466571 0.932722 0.684878 H\n0.457673 0.360240 0.698365 H\n0.957673 0.139760 0.301635 H\n0.042327 0.639760 0.198365 H\n0.542327 0.860240 0.801635 H\n0.310837 0.370746 0.464109 H\n0.810837 0.129254 0.535891 H\n0.189163 0.629254 0.964109 H\n0.689163 0.870746 0.035891 H\n0.019359 0.274717 0.448714 H\n0.519359 0.225283 0.551286 H\n0.480641 0.725283 0.948714 H\n0.980641 0.774717 0.051286 H\n0.959478 0.417962 0.416266 H\n0.459478 0.082038 0.583734 H\n0.540522 0.582038 0.916266 H\n0.040522 0.917962 0.083734 H\n0.455400 0.263389 0.829204 N\n0.955400 0.236611 0.170796 N\n0.044600 0.736611 0.329204 N\n0.544600 0.763389 0.670796 N\n0.988178 0.384578 0.570498 N\n0.488178 0.115422 0.429502 N\n0.511822 0.615422 0.070498 N\n0.011822 0.884578 0.929502 N\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Mg",
"B",
"H",
"N"
],
"chemical_system": "B-H-Mg-N",
"density": 0.7683912206046822,
"density_atomic": 0.10796528419371351,
"volume": 1000.3215460094025,
"volume_molar": 5.577849217897628,
"formula_full": "Mg4 B16 H80 N8",
"formula_reduced": "MgB4(H10N)2",
"formula_anonymous": "AB2C4D20",
"energy": -481.44229457,
"energy_per_atom": -4.457799023796296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.55429457,
"band_gap": 6.0629,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.441000Z",
"spacegroup": 19
},
{
"id": "mp-1205753",
"created_at": "2022-09-04T14:40:09.452955Z",
"structure_string": "K3 Yb1 F6\n1.0\n-4.642333 -4.642333 0.000000\n-4.642333 0.000000 -4.642333\n0.000000 -4.642333 -4.642333\nK Yb F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Yb\n0.767256 0.767256 0.232744 F\n0.232744 0.232744 0.767256 F\n0.767256 0.232744 0.767256 F\n0.232744 0.767256 0.232744 F\n0.232744 0.767256 0.767256 F\n0.767256 0.232744 0.232744 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Yb",
"F"
],
"chemical_system": "F-K-Yb",
"density": 3.3553758221604446,
"density_atomic": 0.049975958841050674,
"volume": 200.09621089622627,
"volume_molar": 12.050075475597204,
"formula_full": "K3 Yb1 F6",
"formula_reduced": "K3YbF6",
"formula_anonymous": "AB3C6",
"energy": -47.05480618,
"energy_per_atom": -4.705480618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.28280618000001,
"band_gap": 6.0621,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0004263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.498000Z",
"spacegroup": 225
},
{
"id": "mp-23267",
"created_at": "2022-09-04T14:42:10.162917Z",
"structure_string": "Be2 Cl4\n1.0\n-2.623531 2.868956 5.315988\n2.623531 -2.868956 5.315988\n2.623531 2.868956 -5.315988\nBe Cl\n2 4\ndirect\n0.000000 0.750000 0.750000 Be\n0.000000 0.250000 0.250000 Be\n0.295422 0.603482 0.691940 Cl\n0.704578 0.396518 0.308060 Cl\n0.911542 0.103482 0.808060 Cl\n0.088458 0.896518 0.191940 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Be",
"Cl"
],
"chemical_system": "Be-Cl",
"density": 1.6583287032878606,
"density_atomic": 0.037488423651825406,
"volume": 160.0494076711557,
"volume_molar": 16.064001025838724,
"formula_full": "Be2 Cl4",
"formula_reduced": "BeCl2",
"formula_anonymous": "AB2",
"energy": -25.89777477,
"energy_per_atom": -4.316295795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.44177477,
"band_gap": 6.061,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.748000Z",
"spacegroup": 72
},
{
"id": "mp-1113900",
"created_at": "2022-09-04T14:41:20.920151Z",
"structure_string": "Na2 Li1 Sc1 F6\n1.0\n0.000000 4.017450 4.017450\n4.017450 0.000000 4.017450\n4.017450 4.017450 0.000000\nNa Li Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.250423 0.250423 0.749577 F\n0.250423 0.749577 0.749577 F\n0.749577 0.749577 0.250423 F\n0.250423 0.749577 0.250423 F\n0.749577 0.250423 0.749577 F\n0.749577 0.250423 0.250423 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Sc",
"F"
],
"chemical_system": "F-Li-Na-Sc",
"density": 2.7128807931583547,
"density_atomic": 0.0771113955931507,
"volume": 129.68251868713728,
"volume_molar": 7.80966381645271,
"formula_full": "Na2 Li1 Sc1 F6",
"formula_reduced": "Na2LiScF6",
"formula_anonymous": "ABC2D6",
"energy": -57.23474702,
"energy_per_atom": -5.723474702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.46274702,
"band_gap": 6.059800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.265000Z",
"spacegroup": 225
},
{
"id": "mp-1195407",
"created_at": "2022-09-04T14:39:41.657564Z",
"structure_string": "K12 B12 O12 F24\n1.0\n7.013405 0.000000 0.000000\n0.000000 9.881294 0.000000\n0.000000 9.503180 11.983985\nK B O F\n12 12 12 24\ndirect\n0.570964 0.280867 0.920758 K\n0.929036 0.280867 0.420758 K\n0.429036 0.719133 0.079242 K\n0.070964 0.719133 0.579242 K\n0.723736 0.348527 0.647158 K\n0.776264 0.348527 0.147158 K\n0.276264 0.651473 0.352842 K\n0.223736 0.651473 0.852842 K\n0.094493 0.103066 0.072561 K\n0.405507 0.103066 0.572561 K\n0.905507 0.896934 0.927439 K\n0.594493 0.896934 0.427439 K\n0.234224 0.349706 0.635574 B\n0.265776 0.349706 0.135574 B\n0.765776 0.650294 0.364426 B\n0.734224 0.650294 0.864426 B\n0.888441 0.715704 0.189071 B\n0.611559 0.715704 0.689071 B\n0.111559 0.284296 0.810929 B\n0.388441 0.284296 0.310929 B\n0.646027 0.911189 0.178803 B\n0.853973 0.911189 0.678803 B\n0.353973 0.088811 0.821197 B\n0.146027 0.088811 0.321197 B\n0.088550 0.362583 0.695434 O\n0.411450 0.362583 0.195434 O\n0.911450 0.637417 0.304566 O\n0.588550 0.637417 0.804566 O\n0.365035 0.208471 0.701874 O\n0.134965 0.208471 0.201874 O\n0.634965 0.791529 0.298126 O\n0.865035 0.791529 0.798126 O\n0.761111 0.860605 0.125916 O\n0.738889 0.860605 0.625916 O\n0.238889 0.139395 0.874084 O\n0.261111 0.139395 0.374084 O\n0.450178 0.947012 0.132668 F\n0.049822 0.947012 0.632668 F\n0.549822 0.052988 0.867332 F\n0.950178 0.052988 0.367332 F\n0.657526 0.485834 0.433550 F\n0.842474 0.485834 0.933550 F\n0.342474 0.514166 0.566450 F\n0.157526 0.514166 0.066450 F\n0.079375 0.772442 0.135313 F\n0.420625 0.772442 0.635313 F\n0.920625 0.227558 0.864687 F\n0.579375 0.227558 0.364687 F\n0.670798 0.587021 0.674970 F\n0.829202 0.587021 0.174970 F\n0.329202 0.412979 0.325030 F\n0.170798 0.412979 0.825030 F\n0.787924 0.082358 0.641488 F\n0.712076 0.082358 0.141488 F\n0.212076 0.917642 0.358512 F\n0.287924 0.917642 0.858512 F\n0.853452 0.658796 0.448680 F\n0.646548 0.658796 0.948680 F\n0.146548 0.341204 0.551320 F\n0.353452 0.341204 0.051320 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"B",
"O",
"F"
],
"chemical_system": "B-F-K-O",
"density": 2.4930151073732434,
"density_atomic": 0.07224490991266877,
"volume": 830.5083371621519,
"volume_molar": 8.335730181240029,
"formula_full": "K12 B12 O12 F24",
"formula_reduced": "KBOF2",
"formula_anonymous": "ABCD2",
"energy": -384.30464924,
"energy_per_atom": -6.405077487333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.97264924,
"band_gap": 6.059799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.369000Z",
"spacegroup": 14
}
]
}