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=-volume_molar&page=10172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10170",
"results": [
{
"id": "mp-675580",
"created_at": "2022-09-04T14:42:13.160447Z",
"structure_string": "Nb4 Cr4 O16\n1.0\n3.098958 0.000000 0.000001\n0.000002 9.298583 9.298551\n0.000001 -4.741303 4.741296\nNb Cr O\n4 4 16\ndirect\n0.000001 0.999982 0.000000 Nb\n0.000002 0.250043 0.500001 Nb\n0.000001 0.499959 0.000001 Nb\n0.000001 0.750019 0.500001 Nb\n0.499994 0.749988 0.999996 Cr\n0.499985 0.000008 0.499989 Cr\n0.499985 0.249978 0.000002 Cr\n0.500021 0.500012 0.499999 Cr\n0.000000 0.348395 0.000000 O\n0.000002 0.598387 0.500000 O\n0.000000 0.848400 0.000000 O\n0.999999 0.098400 0.500000 O\n0.000000 0.151616 0.000001 O\n0.000002 0.401603 0.500002 O\n0.000001 0.651604 0.000001 O\n0.000000 0.901599 0.500001 O\n0.500000 0.249999 0.695240 O\n0.500001 0.500003 0.195241 O\n0.500000 0.749991 0.695238 O\n0.500000 0.000011 0.195238 O\n0.500000 0.249998 0.304761 O\n0.500001 0.500003 0.804760 O\n0.500001 0.749990 0.304764 O\n0.500001 0.000011 0.804763 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Nb-O",
"density": 5.077952037989324,
"density_atomic": 0.08783187241250005,
"volume": 273.2493267055112,
"volume_molar": 6.856441283315897,
"formula_full": "Nb4 Cr4 O16",
"formula_reduced": "NbCrO4",
"formula_anonymous": "ABC4",
"energy": -223.68462189,
"energy_per_atom": -9.32019257875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.69662189,
"band_gap": 0.6444000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.427000Z",
"spacegroup": 65
},
{
"id": "mp-758081",
"created_at": "2022-09-04T14:39:14.452498Z",
"structure_string": "Li4 Co4 Sn4 O16\n1.0\n0.000224 6.088666 0.000446\n-0.000016 0.000627 8.600187\n6.087995 0.000225 -0.000012\nLi Co Sn O\n4 4 4 16\ndirect\n0.215916 0.999946 0.000031 Li\n0.784068 0.500067 0.000044 Li\n0.999971 0.249966 0.215903 Li\n0.999984 0.750022 0.784140 Li\n0.245303 0.375037 0.754678 Co\n0.754702 0.124964 0.754660 Co\n0.245389 0.625035 0.245316 Co\n0.754638 0.874961 0.245316 Co\n0.499952 0.250001 0.230934 Sn\n0.231017 0.999892 0.500005 Sn\n0.769041 0.500108 0.500007 Sn\n0.499975 0.750004 0.769012 Sn\n0.256252 0.251100 0.996421 O\n0.743742 0.248898 0.996394 O\n0.996437 0.998725 0.256489 O\n0.003598 0.501260 0.256460 O\n0.996281 0.001102 0.743656 O\n0.003705 0.498897 0.743654 O\n0.256458 0.748774 0.003552 O\n0.743512 0.751245 0.003525 O\n0.482740 0.007037 0.257436 O\n0.517305 0.492961 0.257466 O\n0.257539 0.242828 0.482751 O\n0.742456 0.257160 0.482716 O\n0.257542 0.756991 0.517243 O\n0.742488 0.743007 0.517223 O\n0.517263 0.507176 0.742492 O\n0.482725 0.992834 0.742477 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.179335913933234,
"density_atomic": 0.08783218799053893,
"volume": 318.78973575172796,
"volume_molar": 6.856416648357536,
"formula_full": "Li4 Co4 Sn4 O16",
"formula_reduced": "LiCoSnO4",
"formula_anonymous": "ABCD4",
"energy": -181.86372651,
"energy_per_atom": -6.495133089642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.31972651,
"band_gap": 1.2193,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.432000Z",
"spacegroup": 95
},
{
"id": "mp-27510",
"created_at": "2022-09-04T14:40:22.797934Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n-1.420334 4.940862 -2.696655\n5.151773 0.010973 3.564004\n5.140939 -0.003445 -2.696688\nMg Mn O\n2 4 8\ndirect\n0.625000 0.750000 0.625000 Mg\n0.375000 0.250000 0.375000 Mg\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.000001 0.000000 Mn\n0.777354 0.507691 0.246248 O\n0.246248 0.992308 0.777355 O\n0.246057 0.992308 0.230337 O\n0.222646 0.492308 0.753752 O\n0.769663 0.492308 0.753943 O\n0.753752 0.007691 0.222646 O\n0.230337 0.507691 0.246058 O\n0.753943 0.007691 0.769663 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.129164449799412,
"density_atomic": 0.0878322824847178,
"volume": 159.3946963912261,
"volume_molar": 6.856409271895911,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -112.21069352,
"energy_per_atom": -8.015049537142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.04269352,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.998000Z",
"spacegroup": 141
},
{
"id": "mp-1233936",
"created_at": "2022-09-04T14:40:24.500892Z",
"structure_string": "Mg1 Ti1 H6 O2 F6\n1.0\n0.000000 0.000000 -6.189035\n-2.914913 -5.048779 0.000000\n-2.914913 5.048778 0.000000\nMg Ti H O F\n1 1 6 2 6\ndirect\n0.338917 0.666667 0.333333 Mg\n0.990594 0.000000 0.000000 Ti\n0.725927 0.841448 0.316330 H\n0.725927 0.474883 0.158552 H\n0.264729 0.509931 0.682917 H\n0.725927 0.683670 0.525117 H\n0.264729 0.317083 0.827013 H\n0.264729 0.172987 0.490069 H\n0.659954 0.666667 0.333333 O\n0.311033 0.333333 0.666667 O\n0.787948 0.701571 0.733500 F\n0.787948 0.031929 0.298429 F\n0.228868 0.916716 0.242363 F\n0.787948 0.266500 0.968071 F\n0.228868 0.757637 0.674353 F\n0.228868 0.325647 0.083284 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mg-O-Ti",
"density": 2.0437935168318306,
"density_atomic": 0.08783247756333151,
"volume": 182.1649627094171,
"volume_molar": 6.85639404360163,
"formula_full": "Mg1 Ti1 H6 O2 F6",
"formula_reduced": "MgTiH6(OF3)2",
"formula_anonymous": "ABC2D6E6",
"energy": -84.90081968,
"energy_per_atom": -5.30630123,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.75481968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9987165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.612000Z",
"spacegroup": 143
},
{
"id": "mp-1207709",
"created_at": "2022-09-04T14:46:20.615449Z",
"structure_string": "Y4 Mn4 Ga4 O20\n1.0\n5.759209 0.000000 0.000000\n0.000000 7.393355 0.000000\n0.000000 0.000000 8.556367\nY Mn Ga O\n4 4 4 20\ndirect\n0.500000 0.366497 0.331616 Y\n0.500000 0.633503 0.668384 Y\n0.500000 0.133503 0.831616 Y\n0.500000 0.866497 0.168384 Y\n0.248613 0.000000 0.500000 Mn\n0.751387 0.000000 0.500000 Mn\n0.751387 0.500000 0.000000 Mn\n0.248613 0.500000 0.000000 Mn\n0.000000 0.109563 0.146082 Ga\n0.000000 0.890437 0.853918 Ga\n0.000000 0.390437 0.646082 Ga\n0.000000 0.609563 0.353918 Ga\n0.500000 0.339922 0.058213 O\n0.500000 0.660078 0.941787 O\n0.500000 0.160078 0.558213 O\n0.500000 0.839922 0.441787 O\n0.228323 0.000000 0.000000 O\n0.771677 0.000000 0.000000 O\n0.771677 0.500000 0.500000 O\n0.228323 0.500000 0.500000 O\n0.258247 0.108036 0.293843 O\n0.741753 0.891964 0.706157 O\n0.258247 0.891964 0.706157 O\n0.741753 0.391964 0.793843 O\n0.741753 0.108036 0.293843 O\n0.258247 0.608036 0.206157 O\n0.741753 0.608036 0.206157 O\n0.258247 0.391964 0.793843 O\n0.000000 0.350475 0.071984 O\n0.000000 0.649525 0.928016 O\n0.000000 0.149525 0.571984 O\n0.000000 0.850475 0.428016 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Mn-O-Y",
"density": 5.352022455564699,
"density_atomic": 0.08783268825133875,
"volume": 364.3290514851372,
"volume_molar": 6.856377596877448,
"formula_full": "Y4 Mn4 Ga4 O20",
"formula_reduced": "YMnGaO5",
"formula_anonymous": "ABCD5",
"energy": -260.21108777,
"energy_per_atom": -8.1315964928125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.79908777,
"band_gap": 1.585,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.516000Z",
"spacegroup": 55
},
{
"id": "mp-707443",
"created_at": "2022-09-04T14:41:57.036268Z",
"structure_string": "Na7 Al1 H2 C4 O12 F4\n1.0\n6.543116 0.000000 0.000000\n3.220921 5.946009 0.000000\n1.139325 1.075688 8.778848\nNa Al H C O F\n7 1 2 4 12 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.339864 0.385125 0.641929 Na\n0.660136 0.614875 0.358071 Na\n0.657163 0.119477 0.355069 Na\n0.342837 0.880523 0.644931 Na\n0.500000 0.500000 0.000000 Al\n0.996839 0.227774 0.490495 H\n0.003161 0.772226 0.509505 H\n0.175760 0.111094 0.298519 C\n0.824240 0.888906 0.701481 C\n0.815271 0.387037 0.714742 C\n0.184729 0.612963 0.285258 C\n0.357549 0.992902 0.373757 O\n0.642451 0.007098 0.626243 O\n0.969197 0.228734 0.378718 O\n0.030803 0.771266 0.621282 O\n0.165139 0.131337 0.155873 O\n0.834861 0.868663 0.844127 O\n0.024399 0.256497 0.661858 O\n0.975601 0.743503 0.338142 O\n0.782926 0.392387 0.863981 O\n0.217074 0.607613 0.136019 O\n0.647023 0.505255 0.626479 O\n0.352977 0.494745 0.373521 O\n0.358902 0.393729 0.891750 F\n0.641098 0.606271 0.108250 F\n0.635127 0.213870 0.105618 F\n0.364873 0.786130 0.894382 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Na",
"Al",
"H",
"C",
"O",
"F"
],
"chemical_system": "Al-C-F-H-Na-O",
"density": 2.4598764346889164,
"density_atomic": 0.08783620085594267,
"volume": 341.5448267076355,
"volume_molar": 6.856103407610627,
"formula_full": "Na7 Al1 H2 C4 O12 F4",
"formula_reduced": "Na7AlH2C4(O3F)4",
"formula_anonymous": "AB2C4D4E7F12",
"energy": -193.3478904,
"energy_per_atom": -6.44492968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.2558904,
"band_gap": 4.805499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.689000Z",
"spacegroup": 2
},
{
"id": "mp-757579",
"created_at": "2022-09-04T14:41:13.846938Z",
"structure_string": "Li12 Fe4 P8 O32\n1.0\n4.880386 0.000000 0.000000\n0.000000 9.084686 0.000000\n0.000000 3.487627 14.379710\nLi Fe P O\n12 4 8 32\ndirect\n0.746375 0.892020 0.923503 Li\n0.753625 0.892020 0.423503 Li\n0.347196 0.733713 0.509184 Li\n0.152804 0.733713 0.009184 Li\n0.864134 0.600233 0.654374 Li\n0.635866 0.600233 0.154374 Li\n0.364134 0.399767 0.845626 Li\n0.135866 0.399767 0.345626 Li\n0.652804 0.266287 0.490816 Li\n0.847196 0.266287 0.990816 Li\n0.246375 0.107980 0.576497 Li\n0.253625 0.107980 0.076497 Li\n0.208598 0.810674 0.792738 Fe\n0.291402 0.810674 0.292738 Fe\n0.708598 0.189326 0.707262 Fe\n0.791402 0.189326 0.207262 Fe\n0.750447 0.932490 0.627603 P\n0.749553 0.932490 0.127603 P\n0.773900 0.593853 0.856616 P\n0.726100 0.593853 0.356616 P\n0.273900 0.406147 0.643384 P\n0.226100 0.406147 0.143384 P\n0.250447 0.067510 0.872397 P\n0.249553 0.067510 0.372397 P\n0.526021 0.967237 0.696721 O\n0.973979 0.967237 0.196721 O\n0.354809 0.902249 0.915968 O\n0.145191 0.902249 0.415968 O\n0.637868 0.848719 0.557938 O\n0.862132 0.848719 0.057938 O\n0.997747 0.840398 0.676785 O\n0.502253 0.840398 0.176785 O\n0.503042 0.672569 0.813796 O\n0.930857 0.716657 0.897996 O\n0.996958 0.672569 0.313796 O\n0.569143 0.716657 0.397996 O\n0.187906 0.551004 0.573598 O\n0.312094 0.551004 0.073598 O\n0.974722 0.564231 0.784102 O\n0.474722 0.435769 0.715898 O\n0.525278 0.564231 0.284102 O\n0.025278 0.435769 0.215898 O\n0.687906 0.448996 0.926402 O\n0.812094 0.448996 0.426402 O\n0.430857 0.283343 0.602004 O\n0.003042 0.327431 0.686204 O\n0.069143 0.283343 0.102004 O\n0.496958 0.327431 0.186204 O\n0.497747 0.159602 0.823215 O\n0.002253 0.159602 0.323215 O\n0.137868 0.151281 0.942062 O\n0.362132 0.151281 0.442062 O\n0.854809 0.097751 0.584032 O\n0.645191 0.097751 0.084032 O\n0.026021 0.032763 0.803279 O\n0.473979 0.032763 0.303279 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7776177687023327,
"density_atomic": 0.08783625395704783,
"volume": 637.5499577587194,
"volume_molar": 6.8560992627768975,
"formula_full": "Li12 Fe4 P8 O32",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -397.60395193,
"energy_per_atom": -7.100070570178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.59595193,
"band_gap": 1.1544,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.052000Z",
"spacegroup": 14
},
{
"id": "mp-774850",
"created_at": "2022-09-04T14:40:55.402974Z",
"structure_string": "Li16 V3 Ga13 O32\n1.0\n-5.513269 0.000000 0.000000\n-0.000772 -6.480014 0.000000\n-0.002529 -0.006161 20.394730\nLi V Ga O\n16 3 13 32\ndirect\n0.083801 0.625836 0.125914 Li\n0.082117 0.624433 0.375547 Li\n0.080541 0.624131 0.625938 Li\n0.081523 0.625081 0.875699 Li\n0.419287 0.124391 0.000749 Li\n0.418364 0.125072 0.500809 Li\n0.416493 0.123172 0.250956 Li\n0.417537 0.124360 0.750544 Li\n0.581391 0.874884 0.125878 Li\n0.583592 0.874133 0.875728 Li\n0.582949 0.875517 0.375482 Li\n0.583368 0.876722 0.625997 Li\n0.919548 0.375683 0.250914 Li\n0.917386 0.375415 0.750492 Li\n0.916682 0.376856 0.000848 Li\n0.916421 0.374022 0.500844 Li\n0.083721 0.127826 0.875639 V\n0.416307 0.627827 0.500584 V\n0.583514 0.372397 0.125852 V\n0.082535 0.123108 0.124655 Ga\n0.081927 0.126290 0.374702 Ga\n0.082118 0.126205 0.624990 Ga\n0.417345 0.627131 0.999273 Ga\n0.416822 0.628532 0.250257 Ga\n0.417979 0.626373 0.749520 Ga\n0.582337 0.372855 0.373876 Ga\n0.582425 0.377153 0.875037 Ga\n0.583246 0.371366 0.625030 Ga\n0.917884 0.873775 0.249768 Ga\n0.917771 0.872998 0.749118 Ga\n0.916475 0.871176 0.000033 Ga\n0.917507 0.877011 0.500001 Ga\n0.068715 0.111701 0.282661 O\n0.068024 0.111232 0.032056 O\n0.072108 0.112865 0.532674 O\n0.068101 0.110964 0.780546 O\n0.093521 0.638150 0.027219 O\n0.091961 0.638838 0.276939 O\n0.081240 0.638325 0.527316 O\n0.093205 0.638409 0.776580 O\n0.403666 0.130994 0.152364 O\n0.418836 0.138305 0.902289 O\n0.406979 0.138573 0.401573 O\n0.406652 0.137946 0.652040 O\n0.427231 0.618733 0.158343 O\n0.431890 0.610832 0.405355 O\n0.431468 0.611420 0.657018 O\n0.427339 0.613719 0.907124 O\n0.568037 0.389141 0.030692 O\n0.572724 0.381432 0.533161 O\n0.568188 0.388443 0.782650 O\n0.569173 0.387557 0.281408 O\n0.592120 0.861320 0.027161 O\n0.593680 0.862219 0.277009 O\n0.595856 0.868872 0.527423 O\n0.593139 0.861002 0.776552 O\n0.919038 0.361361 0.152250 O\n0.904194 0.369002 0.902391 O\n0.906632 0.361173 0.401555 O\n0.907634 0.361242 0.651965 O\n0.927160 0.881327 0.908220 O\n0.928035 0.887399 0.157538 O\n0.931774 0.888365 0.407752 O\n0.930774 0.887409 0.657098 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"V",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O-V",
"density": 3.833886099572282,
"density_atomic": 0.08783687711552537,
"volume": 728.6233538998149,
"volume_molar": 6.85605062219997,
"formula_full": "Li16 V3 Ga13 O32",
"formula_reduced": "Li16V3Ga13O32",
"formula_anonymous": "A3B13C16D32",
"energy": -407.15323243,
"energy_per_atom": -6.36176925671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.06923243,
"band_gap": 1.5151,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.814000Z",
"spacegroup": 1
},
{
"id": "mp-6099",
"created_at": "2022-09-04T14:46:27.539123Z",
"structure_string": "Li4 Sc4 Si8 O24\n1.0\n9.062025 0.000000 0.000000\n0.000000 5.398631 0.000000\n0.000000 1.900798 9.308382\nLi Sc Si O\n4 4 8 24\ndirect\n0.999886 0.991905 0.247247 Li\n0.500114 0.491905 0.247247 Li\n0.000114 0.008095 0.752753 Li\n0.499886 0.508095 0.752753 Li\n0.857977 0.489630 0.250543 Sc\n0.357977 0.010370 0.749457 Sc\n0.142023 0.510370 0.749457 Sc\n0.642023 0.989630 0.250543 Sc\n0.663619 0.220958 0.547974 Si\n0.163619 0.279042 0.452026 Si\n0.336381 0.779042 0.452026 Si\n0.836381 0.720958 0.547974 Si\n0.164083 0.739022 0.048941 Si\n0.664083 0.760978 0.951059 Si\n0.835917 0.260978 0.951059 Si\n0.335917 0.239022 0.048941 Si\n0.769963 0.432716 0.600425 O\n0.730037 0.932716 0.600425 O\n0.230037 0.567284 0.399575 O\n0.269963 0.067284 0.399575 O\n0.505157 0.234832 0.624856 O\n0.005157 0.265168 0.375144 O\n0.494843 0.765168 0.375144 O\n0.994843 0.734832 0.624856 O\n0.333027 0.295939 0.871511 O\n0.833027 0.204061 0.128489 O\n0.666973 0.704061 0.128489 O\n0.166973 0.795939 0.871511 O\n0.498305 0.209268 0.120944 O\n0.998305 0.290732 0.879056 O\n0.501695 0.790732 0.879056 O\n0.001695 0.709268 0.120944 O\n0.262211 0.480746 0.105558 O\n0.762211 0.019254 0.894442 O\n0.737789 0.519254 0.894442 O\n0.237789 0.980746 0.105558 O\n0.664229 0.279013 0.370138 O\n0.164229 0.220987 0.629862 O\n0.335771 0.720987 0.629862 O\n0.835771 0.779013 0.370138 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Sc",
"Si",
"O"
],
"chemical_system": "Li-O-Sc-Si",
"density": 2.9764120238543703,
"density_atomic": 0.08783687847192886,
"volume": 455.38958915512126,
"volume_molar": 6.856050516326775,
"formula_full": "Li4 Sc4 Si8 O24",
"formula_reduced": "LiSc(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -328.75137715,
"energy_per_atom": -8.21878442875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.26337715,
"band_gap": 4.783799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.763000Z",
"spacegroup": 14
},
{
"id": "mp-1099844",
"created_at": "2022-09-04T14:40:19.027757Z",
"structure_string": "Sr4 Ca4 Co6 Cu2 O24\n1.0\n7.719529 0.000000 0.000000\n0.000000 7.676871 0.000000\n0.000000 0.032746 7.684366\nSr Ca Co Cu O\n4 4 6 2 24\ndirect\n0.000000 0.249539 0.750801 Sr\n0.500000 0.249463 0.750522 Sr\n0.500000 0.249625 0.249621 Sr\n0.000000 0.750797 0.248999 Sr\n0.000000 0.751456 0.751469 Ca\n0.500000 0.751283 0.752184 Ca\n0.000000 0.248947 0.248507 Ca\n0.500000 0.751428 0.247668 Ca\n0.249940 0.502286 0.000055 Co\n0.750060 0.502286 0.000055 Co\n0.250001 0.998443 0.499875 Co\n0.749999 0.998443 0.499875 Co\n0.249867 0.501508 0.499920 Co\n0.750133 0.501508 0.499920 Co\n0.250001 0.000099 0.000048 Cu\n0.749999 0.000099 0.000048 Cu\n0.249892 0.992195 0.744146 O\n0.750108 0.992195 0.744146 O\n0.250172 0.506958 0.747308 O\n0.749828 0.506958 0.747308 O\n0.250245 0.998476 0.255887 O\n0.749755 0.998476 0.255887 O\n0.250283 0.502601 0.252830 O\n0.749717 0.502601 0.252830 O\n0.246865 0.256779 0.003423 O\n0.753135 0.256779 0.003423 O\n0.252576 0.744898 0.997054 O\n0.747424 0.744898 0.997054 O\n0.247554 0.252740 0.497497 O\n0.752446 0.252740 0.497497 O\n0.252034 0.747133 0.502070 O\n0.747966 0.747133 0.502070 O\n0.000000 0.997313 0.999630 O\n0.500000 0.986860 0.000330 O\n0.000000 0.502987 0.999572 O\n0.500000 0.506341 0.999995 O\n0.000000 0.997771 0.500245 O\n0.500000 0.990458 0.500015 O\n0.000000 0.502932 0.500424 O\n0.500000 0.504568 0.499792 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 5.015528977484901,
"density_atomic": 0.08783688050935792,
"volume": 455.38957859208693,
"volume_molar": 6.856050357296576,
"formula_full": "Sr4 Ca4 Co6 Cu2 O24",
"formula_reduced": "Sr2Ca2Co3CuO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -260.0879526,
"energy_per_atom": -6.502198815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.7719526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.1906997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.151000Z",
"spacegroup": 6
},
{
"id": "mp-766501",
"created_at": "2022-09-04T14:41:18.905629Z",
"structure_string": "Li6 Cr1 Co3 P6 O24\n1.0\n8.454354 0.000000 0.000000\n3.985528 7.539836 0.000000\n3.973209 2.430870 7.143917\nLi Cr Co P O\n6 1 3 6 24\ndirect\n0.975106 0.002197 0.991141 Li\n0.251097 0.653619 0.847141 Li\n0.524997 0.506749 0.494230 Li\n0.728952 0.351008 0.160281 Li\n0.347422 0.163931 0.726586 Li\n0.164467 0.727862 0.348868 Li\n0.142617 0.144464 0.144358 Cr\n0.854516 0.862752 0.853117 Co\n0.646170 0.646614 0.638539 Co\n0.351684 0.350113 0.349260 Co\n0.951321 0.549023 0.247410 P\n0.548005 0.250130 0.951415 P\n0.248975 0.954440 0.546247 P\n0.750009 0.043406 0.458789 P\n0.456888 0.749861 0.040253 P\n0.045227 0.462273 0.750629 P\n0.871180 0.501924 0.707683 O\n0.695059 0.881561 0.490731 O\n0.951564 0.733222 0.079386 O\n0.467684 0.703721 0.880973 O\n0.763348 0.566800 0.407532 O\n0.985435 0.385486 0.191973 O\n0.738913 0.094130 0.930215 O\n0.544606 0.422093 0.770437 O\n0.406713 0.761065 0.566540 O\n0.815118 0.004738 0.616461 O\n0.903612 0.074140 0.261360 O\n0.625418 0.803432 0.993996 O\n0.384414 0.190166 0.990333 O\n0.094794 0.931824 0.740740 O\n0.188822 0.990101 0.385952 O\n0.584691 0.233469 0.447242 O\n0.449721 0.582936 0.229214 O\n0.261437 0.905356 0.078561 O\n0.028384 0.617637 0.805987 O\n0.231630 0.444802 0.581869 O\n0.521738 0.305329 0.115370 O\n0.072850 0.264588 0.904972 O\n0.309215 0.114375 0.518457 O\n0.116199 0.517663 0.306753 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-Li-O-P",
"density": 3.064002769381717,
"density_atomic": 0.08783776220892371,
"volume": 455.38500747388434,
"volume_molar": 6.855981537503459,
"formula_full": "Li6 Cr1 Co3 P6 O24",
"formula_reduced": "Li6CrCo3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -288.69587017000003,
"energy_per_atom": -7.217396754250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.29487017,
"band_gap": 0.4438,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.9888349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.968000Z",
"spacegroup": 1
},
{
"id": "mp-699266",
"created_at": "2022-09-04T14:43:09.076848Z",
"structure_string": "K8 Mg4 H32 S8 O48\n1.0\n4.827346 11.123356 0.000000\n-4.827346 11.123356 0.000000\n0.000000 5.363578 10.600909\nK Mg H S O\n8 4 32 8 48\ndirect\n0.861000 0.895130 0.703844 K\n0.895130 0.861000 0.203844 K\n0.139000 0.104870 0.296156 K\n0.104870 0.139000 0.796156 K\n0.639140 0.618450 0.789916 K\n0.618450 0.639140 0.289916 K\n0.360860 0.381550 0.210084 K\n0.381550 0.360860 0.710084 K\n0.251394 0.748606 0.750000 Mg\n0.748606 0.251394 0.250000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.784375 0.822501 0.028059 H\n0.822501 0.784375 0.528059 H\n0.215625 0.177499 0.971941 H\n0.177499 0.215625 0.471941 H\n0.746693 0.984818 0.967569 H\n0.984818 0.746693 0.467569 H\n0.253307 0.015182 0.032431 H\n0.015182 0.253307 0.532431 H\n0.307612 0.298809 0.022256 H\n0.298809 0.307612 0.522256 H\n0.692388 0.701191 0.977744 H\n0.701191 0.692388 0.477744 H\n0.475822 0.250805 0.970037 H\n0.250805 0.475822 0.470037 H\n0.524178 0.749195 0.029963 H\n0.749195 0.524178 0.529963 H\n0.952466 0.008442 0.826363 H\n0.008442 0.952466 0.326363 H\n0.047534 0.991558 0.173637 H\n0.991558 0.047534 0.673637 H\n0.511389 0.450591 0.826194 H\n0.450591 0.511389 0.326194 H\n0.488611 0.549409 0.173806 H\n0.549409 0.488611 0.673806 H\n0.139710 0.594678 0.958955 H\n0.594678 0.139710 0.458955 H\n0.860290 0.405322 0.041045 H\n0.405322 0.860290 0.541045 H\n0.105755 0.620828 0.832503 H\n0.620828 0.105755 0.332503 H\n0.894245 0.379172 0.167497 H\n0.379172 0.894245 0.667497 H\n0.727105 0.227633 0.977987 S\n0.227633 0.727105 0.477987 S\n0.272895 0.772367 0.022013 S\n0.772367 0.272895 0.522013 S\n0.999121 0.519884 0.200430 S\n0.519884 0.999121 0.700430 S\n0.000879 0.480116 0.799570 S\n0.480116 0.000879 0.299570 S\n0.934837 0.179462 0.536870 O\n0.179462 0.934837 0.036870 O\n0.065163 0.820538 0.463130 O\n0.820538 0.065163 0.963130 O\n0.565051 0.317594 0.964180 O\n0.317594 0.565051 0.464180 O\n0.434949 0.682406 0.035820 O\n0.682406 0.434949 0.535820 O\n0.142036 0.460796 0.099445 O\n0.460796 0.142036 0.599445 O\n0.857964 0.539204 0.900555 O\n0.539204 0.857964 0.400555 O\n0.868394 0.676923 0.149905 O\n0.676923 0.868394 0.649905 O\n0.131606 0.323077 0.850095 O\n0.323077 0.131606 0.350095 O\n0.276840 0.779961 0.892401 O\n0.779961 0.276840 0.392401 O\n0.723160 0.220039 0.107599 O\n0.220039 0.723160 0.607599 O\n0.795008 0.301620 0.881769 O\n0.301620 0.795008 0.381769 O\n0.204992 0.698380 0.118231 O\n0.698380 0.204992 0.618231 O\n0.968481 0.471292 0.696166 O\n0.471292 0.968481 0.196166 O\n0.031519 0.528708 0.303834 O\n0.528708 0.031519 0.803834 O\n0.416235 0.956547 0.750010 O\n0.956547 0.416235 0.250010 O\n0.583765 0.043453 0.249990 O\n0.043453 0.583765 0.749990 O\n0.727354 0.917840 0.965243 O\n0.917840 0.727354 0.465243 O\n0.272646 0.082160 0.034757 O\n0.082160 0.272646 0.534757 O\n0.408941 0.229463 0.971053 O\n0.229463 0.408941 0.471053 O\n0.591059 0.770537 0.028947 O\n0.770537 0.591059 0.528947 O\n0.032145 0.967855 0.750000 O\n0.967855 0.032145 0.250000 O\n0.470001 0.529999 0.750000 O\n0.529999 0.470001 0.250000 O\n0.143647 0.647181 0.869136 O\n0.647181 0.143647 0.369136 O\n0.856353 0.352819 0.130864 O\n0.352819 0.856353 0.630864 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"K",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-K-Mg-O-S",
"density": 2.1393819372523435,
"density_atomic": 0.08783803929229125,
"volume": 1138.4589274270845,
"volume_molar": 6.855959910444527,
"formula_full": "K8 Mg4 H32 S8 O48",
"formula_reduced": "K2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -578.15607401,
"energy_per_atom": -5.7815607401,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.18007401,
"band_gap": 5.175999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.078000Z",
"spacegroup": 15
}
]
}