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=-energy_uncorrected&page=10400",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10398",
"results": [
{
"id": "mp-1247366",
"created_at": "2022-09-04T14:41:55.483248Z",
"structure_string": "Ti6 Si12 N22\n1.0\n9.722536 0.000000 -0.000000\n0.000000 9.722536 0.000000\n0.000000 0.000000 4.810547\nTi Si N\n6 12 22\ndirect\n0.303067 0.803067 0.935665 Ti\n0.696933 0.196933 0.935665 Ti\n0.196933 0.303067 0.935665 Ti\n0.803067 0.696933 0.935665 Ti\n0.500000 0.500000 0.968800 Ti\n0.000000 -0.000000 0.968800 Ti\n0.417225 0.296953 0.530431 Si\n0.582775 0.703047 0.530431 Si\n0.082775 0.796953 0.530431 Si\n0.917225 0.203047 0.530431 Si\n0.296953 0.582775 0.530431 Si\n0.703047 0.417225 0.530431 Si\n0.796953 0.917225 0.530431 Si\n0.203047 0.082775 0.530431 Si\n0.880331 0.380331 0.049137 Si\n0.119669 0.619669 0.049137 Si\n0.619669 0.880331 0.049137 Si\n0.380331 0.119669 0.049137 Si\n0.318154 0.424824 0.680181 N\n0.681846 0.575176 0.680181 N\n0.181846 0.924824 0.680181 N\n0.818154 0.075176 0.680181 N\n0.424824 0.681846 0.680181 N\n0.575176 0.318154 0.680181 N\n0.924824 0.818154 0.680181 N\n0.075176 0.181846 0.680181 N\n0.410512 0.288089 0.173912 N\n0.589488 0.711911 0.173912 N\n0.089488 0.788089 0.173912 N\n0.910512 0.211911 0.173912 N\n0.288089 0.589488 0.173912 N\n0.711911 0.410512 0.173912 N\n0.788089 0.910512 0.173912 N\n0.211911 0.089488 0.173912 N\n0.842947 0.342947 0.698664 N\n0.157053 0.657053 0.698664 N\n0.657053 0.842947 0.698664 N\n0.342947 0.157053 0.698664 N\n0.500000 -0.000000 0.094707 N\n0.000000 0.500000 0.094707 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"Si",
"N"
],
"chemical_system": "N-Si-Ti",
"density": 3.4047585722791145,
"density_atomic": 0.08796429156396526,
"volume": 454.7299738202641,
"volume_molar": 6.8461197753418634,
"formula_full": "Ti6 Si12 N22",
"formula_reduced": "Ti3Si6N11",
"formula_anonymous": "A3B6C11",
"energy": -339.8065121000001,
"energy_per_atom": -8.495162802500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.8645121,
"band_gap": 0.0159000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.620000Z",
"spacegroup": 100
},
{
"id": "mp-504555",
"created_at": "2022-09-04T14:45:13.423154Z",
"structure_string": "K4 U8 F36\n1.0\n7.051610 0.000000 0.000000\n0.000000 8.794274 0.000000\n0.000000 0.000000 11.624305\nK U F\n4 8 36\ndirect\n0.861970 0.530292 0.250000 K\n0.638030 0.030292 0.250000 K\n0.138030 0.469708 0.750000 K\n0.361970 0.969708 0.750000 K\n0.349232 0.676056 0.050807 U\n0.150768 0.176056 0.449192 U\n0.650768 0.323944 0.550808 U\n0.849232 0.823944 0.949192 U\n0.650768 0.323944 0.949192 U\n0.849232 0.823944 0.550808 U\n0.349232 0.676056 0.449192 U\n0.150768 0.176056 0.050807 U\n0.338271 0.667798 0.250000 F\n0.161729 0.167798 0.250000 F\n0.661729 0.332202 0.750000 F\n0.838271 0.832202 0.750000 F\n0.575989 0.494073 0.098004 F\n0.924011 0.994073 0.401996 F\n0.424011 0.505927 0.598004 F\n0.075989 0.005927 0.901996 F\n0.424011 0.505927 0.901996 F\n0.075989 0.005927 0.598004 F\n0.575989 0.494073 0.401996 F\n0.924011 0.994073 0.098004 F\n0.026591 0.701640 0.093515 F\n0.473409 0.201640 0.406485 F\n0.973409 0.298360 0.593515 F\n0.526591 0.798360 0.906485 F\n0.973409 0.298360 0.906485 F\n0.526591 0.798360 0.593515 F\n0.026591 0.701640 0.406485 F\n0.473409 0.201640 0.093515 F\n0.648371 0.782456 0.107341 F\n0.851629 0.282456 0.392659 F\n0.351629 0.217544 0.607341 F\n0.148371 0.717544 0.892659 F\n0.351629 0.217544 0.892659 F\n0.148371 0.717544 0.607341 F\n0.648371 0.782456 0.392659 F\n0.851629 0.282456 0.107341 F\n0.297728 0.927881 0.083648 F\n0.202272 0.427881 0.416352 F\n0.702272 0.072119 0.583648 F\n0.797728 0.572119 0.916352 F\n0.702272 0.072119 0.916352 F\n0.797728 0.572119 0.583648 F\n0.297728 0.927881 0.416352 F\n0.202272 0.427881 0.083648 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"U",
"F"
],
"chemical_system": "F-K-U",
"density": 6.322191692342474,
"density_atomic": 0.06658646560317787,
"volume": 720.867214758868,
"volume_molar": 9.044091326139693,
"formula_full": "K4 U8 F36",
"formula_reduced": "KU2F9",
"formula_anonymous": "AB2C9",
"energy": -348.4975622,
"energy_per_atom": -7.260365879166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.8655622,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0011028,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.022000Z",
"spacegroup": 62
},
{
"id": "mp-568817",
"created_at": "2022-09-04T14:41:36.017200Z",
"structure_string": "H36 C16 Se8 N4\n1.0\n7.345527 0.000000 0.000000\n0.000000 9.460046 0.000000\n0.000000 0.638237 11.665992\nH C Se N\n36 16 8 4\ndirect\n0.499032 0.359936 0.343705 H\n0.321904 0.988608 0.832195 H\n0.000968 0.359936 0.843705 H\n0.499552 0.722420 0.280203 H\n0.375181 0.338064 0.592933 H\n0.046341 0.156737 0.108447 H\n0.624819 0.661936 0.407067 H\n0.256558 0.396674 0.347914 H\n0.756558 0.603326 0.152086 H\n0.500448 0.277580 0.719797 H\n0.999552 0.277580 0.219797 H\n0.353635 0.066542 0.416170 H\n0.178096 0.988608 0.332195 H\n0.124819 0.338064 0.092933 H\n0.500968 0.640064 0.656295 H\n0.132294 0.151780 0.402816 H\n0.953659 0.843263 0.891553 H\n0.889035 0.548466 0.277705 H\n0.821904 0.011392 0.667805 H\n0.999032 0.640064 0.156295 H\n0.678096 0.011392 0.167805 H\n0.875181 0.661936 0.907067 H\n0.743442 0.603326 0.652086 H\n0.646365 0.933458 0.583830 H\n0.110965 0.451534 0.722295 H\n0.367706 0.151780 0.902816 H\n0.853635 0.933458 0.083830 H\n0.546341 0.843263 0.391553 H\n0.453659 0.156737 0.608447 H\n0.632294 0.848220 0.097184 H\n0.867706 0.848220 0.597184 H\n0.146365 0.066542 0.916170 H\n0.000448 0.722420 0.780203 H\n0.610965 0.548466 0.777705 H\n0.243442 0.396674 0.847914 H\n0.389035 0.451534 0.222295 H\n0.234609 0.087323 0.361493 C\n0.905200 0.751909 0.846938 C\n0.265391 0.087323 0.861493 C\n0.765391 0.912677 0.638507 C\n0.235192 0.801470 0.579922 C\n0.373138 0.372234 0.293821 C\n0.094800 0.248091 0.153062 C\n0.735192 0.198530 0.920078 C\n0.734609 0.912677 0.138507 C\n0.764808 0.198530 0.420078 C\n0.626862 0.627766 0.706179 C\n0.594800 0.751909 0.346938 C\n0.873138 0.627766 0.206179 C\n0.264808 0.801470 0.079922 C\n0.405200 0.248091 0.653062 C\n0.126862 0.372234 0.793821 C\n0.673412 0.807965 0.775091 Se\n0.173412 0.192035 0.724909 Se\n0.326588 0.192035 0.224909 Se\n0.640827 0.350937 0.985686 Se\n0.826588 0.807965 0.275091 Se\n0.859173 0.350937 0.485686 Se\n0.140827 0.649063 0.514314 Se\n0.359173 0.649063 0.014314 Se\n0.701164 0.099523 0.376338 N\n0.298836 0.900477 0.623662 N\n0.201164 0.900477 0.123662 N\n0.798836 0.099523 0.876338 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-N-Se",
"density": 1.876654662874212,
"density_atomic": 0.07894817445155243,
"volume": 810.6583900717607,
"volume_molar": 7.627967083261139,
"formula_full": "H36 C16 Se8 N4",
"formula_reduced": "H9C4Se2N",
"formula_anonymous": "AB2C4D9",
"energy": -337.08900015,
"energy_per_atom": -5.26701562734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.86900015,
"band_gap": 3.4565,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.789000Z",
"spacegroup": 14
},
{
"id": "mp-1190639",
"created_at": "2022-09-04T14:45:26.904602Z",
"structure_string": "Cs2 K4 Fe6 P8 Cl2 O28\n1.0\n-5.545894 7.624846 0.090731\n-0.027547 -0.058320 9.835750\n4.930007 7.612641 2.665280\nCs K Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.250006 0.999997 0.250001 Cs\n0.749993 0.000003 0.749999 Cs\n0.971592 0.671048 0.116766 K\n0.471597 0.671042 0.616841 K\n0.028394 0.328979 0.883140 K\n0.528412 0.328963 0.383230 K\n0.749995 0.999950 0.249974 Fe\n0.280360 0.411475 0.110263 Fe\n0.219560 0.588501 0.389723 Fe\n0.249951 0.999959 0.750016 Fe\n0.780433 0.411541 0.610203 Fe\n0.719567 0.588499 0.889795 Fe\n0.075911 0.705455 0.707103 P\n0.575811 0.705540 0.207118 P\n0.924092 0.294417 0.292963 P\n0.424098 0.294520 0.792891 P\n0.909711 0.745759 0.493321 P\n0.409795 0.745743 0.993289 P\n0.090201 0.254289 0.506745 P\n0.590287 0.254271 0.006689 P\n0.999988 0.000009 0.999980 Cl\n0.500009 0.999996 0.500020 Cl\n0.995859 0.806606 0.591493 O\n0.495828 0.806715 0.091434 O\n0.004157 0.193293 0.408560 O\n0.504149 0.193395 0.908493 O\n0.943423 0.619646 0.854912 O\n0.443430 0.619827 0.354894 O\n0.056662 0.380111 0.145102 O\n0.556571 0.380361 0.645095 O\n0.168190 0.807309 0.743849 O\n0.668268 0.807431 0.243707 O\n0.831735 0.192574 0.256298 O\n0.331794 0.192692 0.756154 O\n0.171344 0.608515 0.617560 O\n0.671229 0.608543 0.117567 O\n0.828784 0.391465 0.382402 O\n0.328601 0.391537 0.882410 O\n0.792783 0.621866 0.618733 O\n0.293005 0.621753 0.118727 O\n0.207045 0.378237 0.381287 O\n0.707248 0.378165 0.881242 O\n0.034904 0.690740 0.373046 O\n0.535016 0.690834 0.872975 O\n0.964994 0.309172 0.627020 O\n0.465219 0.309267 0.126977 O\n0.841520 0.872976 0.421896 O\n0.341439 0.872854 0.921852 O\n0.158537 0.127139 0.578161 O\n0.658501 0.127021 0.078084 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Cs",
"K",
"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Fe-K-O-P",
"density": 3.2178750653842965,
"density_atomic": 0.06357968885754126,
"volume": 786.4146695028918,
"volume_molar": 9.471799670950588,
"formula_full": "Cs2 K4 Fe6 P8 Cl2 O28",
"formula_reduced": "CsK2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.88390262,
"energy_per_atom": -7.317678052400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.88390262,
"band_gap": 3.7684000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.351000Z",
"spacegroup": 2
},
{
"id": "mp-1197192",
"created_at": "2022-09-04T14:46:25.427425Z",
"structure_string": "K24 Tl8 F48\n1.0\n0.000000 9.241275 9.241275\n9.241275 0.000000 9.241275\n9.241275 9.241275 0.000000\nK Tl F\n24 8 48\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 K\n0.357318 0.880894 0.880894 K\n0.880894 0.880894 0.357318 K\n0.880894 0.357318 0.880894 K\n0.880894 0.880894 0.880894 K\n0.892682 0.369106 0.369106 K\n0.369106 0.369106 0.892682 K\n0.369106 0.892682 0.369106 K\n0.369106 0.369106 0.369106 K\n0.261835 0.738165 0.261835 K\n0.738165 0.261835 0.738165 K\n0.261835 0.261835 0.738165 K\n0.738165 0.738165 0.261835 K\n0.738165 0.261835 0.261835 K\n0.261835 0.738165 0.738165 K\n0.988165 0.511835 0.988165 K\n0.511835 0.988165 0.511835 K\n0.988165 0.988165 0.511835 K\n0.511835 0.511835 0.988165 K\n0.511835 0.988165 0.988165 K\n0.988165 0.511835 0.511835 K\n0.625000 0.125000 0.125000 Tl\n0.125000 0.125000 0.625000 Tl\n0.125000 0.625000 0.125000 Tl\n0.125000 0.125000 0.125000 Tl\n0.125000 0.625000 0.625000 Tl\n0.625000 0.625000 0.125000 Tl\n0.625000 0.125000 0.625000 Tl\n0.625000 0.625000 0.625000 Tl\n0.745204 0.074390 0.227279 F\n0.227279 0.953127 0.745204 F\n0.074390 0.745204 0.953127 F\n0.953127 0.227279 0.074390 F\n0.227279 0.745204 0.074390 F\n0.745204 0.227279 0.953127 F\n0.953127 0.074390 0.745204 F\n0.074390 0.953127 0.227279 F\n0.074390 0.227279 0.745204 F\n0.953127 0.745204 0.227279 F\n0.745204 0.953127 0.074390 F\n0.227279 0.074390 0.953127 F\n0.504796 0.175610 0.022721 F\n0.022721 0.296873 0.504796 F\n0.175610 0.504796 0.296873 F\n0.296873 0.022721 0.175610 F\n0.022721 0.504796 0.175610 F\n0.504796 0.022721 0.296873 F\n0.296873 0.175610 0.504796 F\n0.175610 0.296873 0.022721 F\n0.175610 0.022721 0.504796 F\n0.296873 0.504796 0.022721 F\n0.504796 0.296873 0.175610 F\n0.022721 0.175610 0.296873 F\n0.245524 0.534478 0.738652 F\n0.738652 0.481347 0.245524 F\n0.534478 0.245524 0.481347 F\n0.481347 0.738652 0.534478 F\n0.738652 0.245524 0.534478 F\n0.245524 0.738652 0.481347 F\n0.481347 0.534478 0.245524 F\n0.534478 0.481347 0.738652 F\n0.534478 0.738652 0.245524 F\n0.481347 0.245524 0.738652 F\n0.245524 0.481347 0.534478 F\n0.738652 0.534478 0.481347 F\n0.004476 0.715522 0.511348 F\n0.511348 0.768653 0.004476 F\n0.715522 0.004476 0.768653 F\n0.768653 0.511348 0.715522 F\n0.511348 0.004476 0.715522 F\n0.004476 0.511348 0.768653 F\n0.768653 0.715522 0.004476 F\n0.715522 0.768653 0.511348 F\n0.715522 0.511348 0.004476 F\n0.768653 0.004476 0.511348 F\n0.004476 0.768653 0.715522 F\n0.511348 0.715522 0.768653 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"K",
"Tl",
"F"
],
"chemical_system": "F-K-Tl",
"density": 3.666651936873636,
"density_atomic": 0.05068323288915555,
"volume": 1578.4312767687954,
"volume_molar": 11.881919160860255,
"formula_full": "K24 Tl8 F48",
"formula_reduced": "K3TlF6",
"formula_anonymous": "AB3C6",
"energy": -354.0645062,
"energy_per_atom": -4.4258063275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.88850619999994,
"band_gap": 3.7547,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0403187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.931000Z",
"spacegroup": 203
},
{
"id": "mp-1195426",
"created_at": "2022-09-04T14:47:25.765815Z",
"structure_string": "Ca6 Mn2 C2 S2 O50\n1.0\n5.171828 -8.957869 0.000000\n5.171828 8.957869 0.000000\n0.000000 0.000000 10.499071\nCa Mn C S O\n6 2 2 2 50\ndirect\n0.436717 0.342592 0.214275 Ca\n0.905875 0.563283 0.214275 Ca\n0.657408 0.094125 0.214275 Ca\n0.563283 0.657408 0.714275 Ca\n0.094125 0.436717 0.714275 Ca\n0.342592 0.905875 0.714275 Ca\n0.000000 0.000000 0.065363 Mn\n0.000000 0.000000 0.565363 Mn\n0.666667 0.333333 0.475417 C\n0.333333 0.666667 0.975417 C\n0.666667 0.333333 0.977824 S\n0.333333 0.666667 0.477824 S\n0.054438 0.296950 0.175826 O\n0.242512 0.945562 0.175826 O\n0.703050 0.757488 0.175826 O\n0.945562 0.703050 0.675826 O\n0.757488 0.054438 0.675826 O\n0.296950 0.242512 0.675826 O\n0.859251 0.330660 0.239220 O\n0.471409 0.140749 0.239220 O\n0.669340 0.528591 0.239220 O\n0.140749 0.669340 0.739220 O\n0.528591 0.859251 0.739220 O\n0.330660 0.471409 0.739220 O\n0.738997 0.018511 0.006134 O\n0.279514 0.261003 0.006134 O\n0.981489 0.720486 0.006134 O\n0.261003 0.981489 0.506134 O\n0.720486 0.738997 0.506134 O\n0.018511 0.279514 0.506134 O\n0.688177 0.047492 0.433342 O\n0.359316 0.311823 0.433342 O\n0.952508 0.640684 0.433342 O\n0.311823 0.952508 0.933342 O\n0.640684 0.688177 0.933342 O\n0.047492 0.359316 0.933342 O\n0.580734 0.189537 0.475762 O\n0.608803 0.419266 0.475762 O\n0.810463 0.391197 0.475762 O\n0.419266 0.810463 0.975762 O\n0.391197 0.580734 0.975762 O\n0.189537 0.608803 0.975762 O\n0.581178 0.176071 0.029567 O\n0.594893 0.418822 0.029567 O\n0.823929 0.405107 0.029567 O\n0.418822 0.823929 0.529567 O\n0.405107 0.581178 0.529567 O\n0.176071 0.594893 0.529567 O\n0.988177 0.155667 0.189484 O\n0.167489 0.011823 0.189484 O\n0.844333 0.832511 0.189484 O\n0.011823 0.844333 0.689484 O\n0.832511 0.988177 0.689484 O\n0.155667 0.167489 0.689484 O\n0.008796 0.165115 0.449051 O\n0.156320 0.991204 0.449051 O\n0.834885 0.843680 0.449051 O\n0.991204 0.834885 0.949051 O\n0.843680 0.008796 0.949051 O\n0.165115 0.156320 0.949051 O\n0.666667 0.333333 0.839504 O\n0.333333 0.666667 0.339504 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Ca-Mn-O-S",
"density": 2.1139920924904594,
"density_atomic": 0.06373265943454313,
"volume": 972.8136335449384,
"volume_molar": 9.449065539443026,
"formula_full": "Ca6 Mn2 C2 S2 O50",
"formula_reduced": "Ca3MnCSO25",
"formula_anonymous": "ABCD3E25",
"energy": -343.27876687,
"energy_per_atom": -5.536754304354839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.89276687,
"band_gap": 0.2485,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.015108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.170000Z",
"spacegroup": 173
},
{
"id": "mp-1204724",
"created_at": "2022-09-04T14:44:29.391001Z",
"structure_string": "Th2 H16 C8 O24\n1.0\n0.000000 -8.098541 0.000000\n6.176617 -4.049270 -3.276362\n6.185375 -4.049270 7.608949\nTh H C O\n2 16 8 24\ndirect\n0.230534 0.250000 0.750000 Th\n0.769466 0.750000 0.250000 Th\n0.400518 0.557966 0.618486 H\n0.576970 0.942034 0.881514 H\n0.599482 0.442034 0.381514 H\n0.423030 0.057966 0.118486 H\n0.459468 0.471142 0.761744 H\n0.692354 0.028858 0.738256 H\n0.540532 0.528858 0.238256 H\n0.307646 0.971142 0.261744 H\n0.005812 0.830071 0.656649 H\n0.492532 0.669929 0.843351 H\n0.994188 0.169929 0.343351 H\n0.507468 0.330071 0.156649 H\n0.986773 0.047033 0.624569 H\n0.658376 0.452967 0.875431 H\n0.013227 0.952967 0.375431 H\n0.341624 0.547033 0.124569 H\n0.538395 0.078591 0.457141 C\n0.074128 0.421409 0.042859 C\n0.461605 0.921409 0.542859 C\n0.925872 0.578591 0.957141 C\n0.028297 0.582732 0.489008 C\n0.100037 0.917268 0.010992 C\n0.971703 0.417268 0.510992 C\n0.899963 0.082732 0.989008 C\n0.130346 0.559141 0.563851 O\n0.253338 0.940859 0.936149 O\n0.869654 0.440859 0.436149 O\n0.746662 0.059141 0.063851 O\n0.396271 0.456927 0.702035 O\n0.555234 0.043073 0.797965 O\n0.603729 0.543073 0.297965 O\n0.444766 0.956927 0.202035 O\n0.482017 0.218849 0.514695 O\n0.215560 0.281151 0.985305 O\n0.517983 0.781151 0.485305 O\n0.784440 0.718849 0.014695 O\n0.035162 0.268468 0.602935 O\n0.906565 0.231532 0.897065 O\n0.964838 0.731532 0.397065 O\n0.093435 0.768468 0.102935 O\n0.349718 0.944198 0.662889 O\n0.956805 0.555802 0.837111 O\n0.650282 0.055802 0.337111 O\n0.043195 0.444198 0.162889 O\n0.915726 0.964022 0.667767 O\n0.547515 0.535978 0.832233 O\n0.084274 0.035978 0.332233 O\n0.452485 0.464022 0.167767 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Th",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Th",
"density": 2.9272567902069584,
"density_atomic": 0.09178810333634273,
"volume": 544.7329030951108,
"volume_molar": 6.560916438084393,
"formula_full": "Th2 H16 C8 O24",
"formula_reduced": "ThH8(CO3)4",
"formula_anonymous": "AB4C8D12",
"energy": -348.38335675,
"energy_per_atom": -6.967667135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.89535675,
"band_gap": 3.2233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.627000Z",
"spacegroup": 15
},
{
"id": "mp-770343",
"created_at": "2022-09-04T14:39:09.365400Z",
"structure_string": "Li12 V4 B8 O24\n1.0\n8.764634 0.000000 0.000000\n0.000000 5.971310 0.000000\n0.000000 5.898274 8.608265\nLi V B O\n12 4 8 24\ndirect\n0.241542 0.837144 0.152961 Li\n0.770407 0.627256 0.396933 Li\n0.417391 0.881522 0.401993 Li\n0.917391 0.118478 0.098007 Li\n0.270407 0.372744 0.103067 Li\n0.741542 0.162856 0.347039 Li\n0.258458 0.837144 0.652961 Li\n0.729593 0.627256 0.896933 Li\n0.082609 0.881522 0.901993 Li\n0.582609 0.118478 0.598007 Li\n0.229593 0.372744 0.603067 Li\n0.758458 0.162856 0.847039 Li\n0.401062 0.292422 0.868977 V\n0.901062 0.707578 0.631023 V\n0.098938 0.292422 0.368977 V\n0.598938 0.707578 0.131023 V\n0.106297 0.854707 0.364021 B\n0.565161 0.613377 0.636501 B\n0.065161 0.386623 0.863499 B\n0.606297 0.145293 0.135979 B\n0.393703 0.854707 0.864021 B\n0.934839 0.613377 0.136501 B\n0.434839 0.386623 0.363499 B\n0.893703 0.145293 0.635979 B\n0.140309 0.624504 0.373117 O\n0.466873 0.072715 0.103178 O\n0.718044 0.949425 0.183641 O\n0.411998 0.574039 0.617335 O\n0.155308 0.200348 0.986134 O\n0.612269 0.454496 0.791181 O\n0.112269 0.545504 0.708819 O\n0.655308 0.799652 0.513866 O\n0.218044 0.050575 0.316359 O\n0.911998 0.425961 0.882665 O\n0.966873 0.927285 0.396822 O\n0.640309 0.375496 0.126883 O\n0.359691 0.624504 0.873117 O\n0.033127 0.072715 0.603178 O\n0.088002 0.574039 0.117335 O\n0.781956 0.949425 0.683641 O\n0.344692 0.200348 0.486134 O\n0.887731 0.454496 0.291181 O\n0.387731 0.545504 0.208819 O\n0.844692 0.799652 0.013866 O\n0.588002 0.425961 0.382665 O\n0.281956 0.050575 0.816359 O\n0.533127 0.927285 0.896822 O\n0.859691 0.375496 0.626883 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.792099044491731,
"density_atomic": 0.10654233387027916,
"volume": 450.52514109971065,
"volume_molar": 5.652345449211081,
"formula_full": "Li12 V4 B8 O24",
"formula_reduced": "Li3V(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -355.1924821,
"energy_per_atom": -7.399843377083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.9044821,
"band_gap": 2.4333,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0855155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.981000Z",
"spacegroup": 14
},
{
"id": "mp-1202821",
"created_at": "2022-09-04T14:40:32.558239Z",
"structure_string": "Sr6 B12 O22 F4\n1.0\n8.333997 0.000000 0.000000\n0.000000 6.465377 0.000000\n0.000000 1.929836 9.294579\nSr B O F\n6 12 22 4\ndirect\n0.260277 0.981178 0.236652 Sr\n0.760277 0.018822 0.763348 Sr\n0.614092 0.561001 0.468264 Sr\n0.114092 0.438999 0.531736 Sr\n0.102363 0.545541 0.950433 Sr\n0.602363 0.454459 0.049567 Sr\n0.618883 0.931138 0.143038 B\n0.118883 0.068862 0.856962 B\n0.396493 0.898000 0.935771 B\n0.896493 0.102000 0.064229 B\n0.159419 0.895336 0.627123 B\n0.659419 0.104664 0.372877 B\n0.901438 0.327402 0.265946 B\n0.401438 0.672598 0.734054 B\n0.942522 0.992480 0.444048 B\n0.442522 0.007520 0.555952 B\n0.877141 0.729268 0.209339 B\n0.377141 0.270732 0.790661 B\n0.959079 0.546530 0.270567 O\n0.459079 0.453470 0.729433 O\n0.047400 0.841450 0.515335 O\n0.547400 0.158550 0.484665 O\n0.004478 0.182714 0.372101 O\n0.504478 0.817286 0.627899 O\n0.732231 0.304718 0.306462 O\n0.232231 0.695282 0.693538 O\n0.781546 0.947873 0.449292 O\n0.281546 0.052127 0.550709 O\n0.964211 0.909942 0.164512 O\n0.464211 0.090058 0.835488 O\n0.065069 0.991856 0.726109 O\n0.565069 0.008144 0.273891 O\n0.220446 0.921153 0.956303 O\n0.720446 0.078847 0.043697 O\n0.471863 0.870429 0.078052 O\n0.971863 0.129571 0.921948 O\n0.712326 0.727107 0.197304 O\n0.212326 0.272893 0.802696 O\n0.931122 0.292926 0.121564 O\n0.431122 0.707074 0.878436 O\n0.317836 0.338286 0.103507 F\n0.817836 0.661714 0.896493 F\n0.332936 0.623401 0.387872 F\n0.832936 0.376599 0.612128 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Sr",
"density": 3.592311634030773,
"density_atomic": 0.0878568766169166,
"volume": 500.8145257866807,
"volume_molar": 6.8544899294091834,
"formula_full": "Sr6 B12 O22 F4",
"formula_reduced": "Sr3B6O11F2",
"formula_anonymous": "A2B3C6D11",
"energy": -348.86896851,
"energy_per_atom": -7.928840193409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.90696851,
"band_gap": 5.4177,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.606000Z",
"spacegroup": 4
},
{
"id": "mp-1222248",
"created_at": "2022-09-04T14:47:16.804149Z",
"structure_string": "Mn10 Cr8 O24\n1.0\n6.073499 0.000000 0.000000\n-0.065108 6.088365 0.000000\n-2.986518 -2.997403 13.017457\nMn Cr O\n10 8 24\ndirect\n0.789880 0.544504 0.083791 Mn\n0.461744 0.208801 0.416866 Mn\n0.122321 0.875010 0.748963 Mn\n0.538256 0.791199 0.583134 Mn\n0.210120 0.455496 0.916209 Mn\n0.877679 0.124990 0.251037 Mn\n0.665496 0.667469 0.831114 Mn\n0.334504 0.332531 0.168886 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.664964 0.664416 0.334551 Cr\n0.335036 0.335584 0.665449 Cr\n0.500000 0.000000 0.000000 Cr\n0.164221 0.669009 0.333307 Cr\n0.835779 0.330991 0.666693 Cr\n0.664636 0.166409 0.832033 Cr\n0.335364 0.833591 0.167967 Cr\n0.000000 0.500000 0.500000 Cr\n0.585235 0.115239 0.675705 O\n0.257350 0.776274 0.011263 O\n0.920145 0.448272 0.343319 O\n0.894604 0.398618 0.821213 O\n0.562404 0.066568 0.154970 O\n0.211763 0.754088 0.491324 O\n0.445730 0.420007 0.824706 O\n0.121685 0.087862 0.165940 O\n0.759109 0.727506 0.488436 O\n0.591632 0.557050 0.673103 O\n0.247325 0.218148 0.006301 O\n0.918132 0.892423 0.342017 O\n0.742650 0.223726 0.988737 O\n0.414765 0.884761 0.324295 O\n0.079855 0.551728 0.656681 O\n0.437596 0.933432 0.845030 O\n0.105396 0.601382 0.178787 O\n0.788237 0.245912 0.508676 O\n0.878315 0.912138 0.834060 O\n0.554270 0.579993 0.175294 O\n0.240891 0.272494 0.511564 O\n0.752675 0.781852 0.993699 O\n0.408368 0.442950 0.326897 O\n0.081868 0.107577 0.657983 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.654821568270958,
"density_atomic": 0.08725362793919941,
"volume": 481.35534294650404,
"volume_molar": 6.901880073337906,
"formula_full": "Mn10 Cr8 O24",
"formula_reduced": "Mn5Cr4O12",
"formula_anonymous": "A4B5C12",
"energy": -381.07862884,
"energy_per_atom": -9.073300686666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.91862884,
"band_gap": 0.3132000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0047986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.624000Z",
"spacegroup": 2
},
{
"id": "mp-540621",
"created_at": "2022-09-04T14:40:30.005834Z",
"structure_string": "Sr4 Ga8 Ge8 O32\n1.0\n9.792405 0.000000 0.000000\n0.000000 8.698325 0.000000\n0.000000 0.077112 9.325166\nSr Ga Ge O\n4 8 8 32\ndirect\n0.412853 0.749510 0.885412 Sr\n0.912853 0.250490 0.614588 Sr\n0.587147 0.250490 0.114588 Sr\n0.087147 0.749510 0.385412 Sr\n0.924162 0.067350 0.235065 Ga\n0.424162 0.932650 0.264935 Ga\n0.075838 0.932650 0.764935 Ga\n0.575838 0.067350 0.735065 Ga\n0.193928 0.431109 0.053564 Ga\n0.693928 0.568891 0.446436 Ga\n0.806072 0.568891 0.946436 Ga\n0.306072 0.431109 0.553564 Ga\n0.920264 0.438128 0.241966 Ge\n0.420264 0.561872 0.258034 Ge\n0.079736 0.561872 0.758034 Ge\n0.579736 0.438128 0.741966 Ge\n0.199357 0.060007 0.056931 Ge\n0.699357 0.939993 0.443069 Ge\n0.800643 0.939993 0.943069 Ge\n0.300643 0.060007 0.556931 Ge\n0.091971 0.980662 0.193593 O\n0.591971 0.019338 0.306407 O\n0.908029 0.019338 0.806407 O\n0.408029 0.980662 0.693593 O\n0.079004 0.517336 0.191049 O\n0.579004 0.482664 0.308951 O\n0.920996 0.482664 0.808951 O\n0.420996 0.517336 0.691049 O\n0.371805 0.066265 0.116296 O\n0.871805 0.933735 0.383704 O\n0.628195 0.933735 0.883704 O\n0.128195 0.066265 0.616296 O\n0.373889 0.433678 0.118445 O\n0.873889 0.566322 0.381555 O\n0.626111 0.566322 0.881555 O\n0.126111 0.433678 0.618445 O\n0.199048 0.925433 0.914737 O\n0.699048 0.074567 0.585263 O\n0.800952 0.074567 0.085263 O\n0.300952 0.925433 0.414737 O\n0.198149 0.570134 0.900246 O\n0.698149 0.429866 0.599754 O\n0.801851 0.429866 0.099754 O\n0.301851 0.570134 0.400246 O\n0.135959 0.239128 0.001413 O\n0.635959 0.760872 0.498587 O\n0.864041 0.760872 0.998587 O\n0.364041 0.239128 0.501413 O\n0.925010 0.255465 0.329407 O\n0.425010 0.744535 0.170593 O\n0.074990 0.744535 0.670593 O\n0.574990 0.255465 0.829407 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Sr",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-O-Sr",
"density": 4.184020326091411,
"density_atomic": 0.06546689971097792,
"volume": 794.294524860176,
"volume_molar": 9.198756603087114,
"formula_full": "Sr4 Ga8 Ge8 O32",
"formula_reduced": "SrGa2(GeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -353.90411437999995,
"energy_per_atom": -6.8058483534615375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.92011438,
"band_gap": 3.0761,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.369000Z",
"spacegroup": 14
},
{
"id": "mp-1222112",
"created_at": "2022-09-04T14:46:25.445885Z",
"structure_string": "Mn10 Cr8 O24\n1.0\n6.172223 0.000000 0.000000\n-0.028135 8.525053 0.000000\n-3.076305 -4.249233 9.203577\nMn Cr O\n10 8 24\ndirect\n0.415698 0.041468 0.333532 Mn\n0.085678 0.708367 0.667405 Mn\n0.749807 0.374523 0.001035 Mn\n0.914322 0.291633 0.332595 Mn\n0.584302 0.958532 0.666468 Mn\n0.250193 0.625477 0.998965 Mn\n0.837453 0.335232 0.669735 Mn\n0.500000 0.000000 0.000000 Mn\n0.162547 0.664768 0.330265 Mn\n0.500000 0.500000 0.500000 Mn\n0.167572 0.165758 0.833503 Cr\n0.832428 0.834242 0.166497 Cr\n0.669902 0.666246 0.834035 Cr\n0.330098 0.333754 0.165965 Cr\n0.000000 0.000000 0.500000 Cr\n0.334472 0.333428 0.667172 Cr\n0.000000 0.000000 0.000000 Cr\n0.665528 0.666572 0.332828 Cr\n0.631894 0.427457 0.335182 O\n0.303480 0.094309 0.666455 O\n0.969666 0.761923 0.001750 O\n0.356318 0.576350 0.179352 O\n0.023360 0.242951 0.513237 O\n0.688220 0.910271 0.847143 O\n0.493220 0.725875 0.481650 O\n0.165422 0.394158 0.815283 O\n0.831079 0.061797 0.148817 O\n0.175468 0.432687 0.321254 O\n0.862031 0.101526 0.666363 O\n0.527864 0.769260 0.999612 O\n0.696520 0.905691 0.333545 O\n0.368106 0.572543 0.664818 O\n0.030334 0.238077 0.998250 O\n0.976640 0.757049 0.486763 O\n0.643682 0.423650 0.820648 O\n0.311780 0.089729 0.152857 O\n0.834578 0.605842 0.184717 O\n0.506780 0.274125 0.518350 O\n0.168921 0.938203 0.851183 O\n0.137969 0.898474 0.333637 O\n0.824532 0.567313 0.678746 O\n0.472136 0.230740 0.000388 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.626722884286907,
"density_atomic": 0.08672692415862114,
"volume": 484.27867594131624,
"volume_molar": 6.943796079964362,
"formula_full": "Mn10 Cr8 O24",
"formula_reduced": "Mn5Cr4O12",
"formula_anonymous": "A4B5C12",
"energy": -381.08912799,
"energy_per_atom": -9.073550666428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.92912799,
"band_gap": 0.1472000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0052326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.385000Z",
"spacegroup": 2
}
]
}