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=-total_magnetization&page=12129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12127",
"results": [
{
"id": "mp-1233248",
"created_at": "2022-09-04T14:43:44.857722Z",
"structure_string": "Ca1 Al4 Tl4 O12\n1.0\n5.941778 0.113355 -0.308226\n0.142971 5.721276 -0.424315\n-0.515791 -0.633470 8.914248\nCa Al Tl O\n1 4 4 12\ndirect\n0.329584 0.397057 0.397273 Ca\n0.914134 0.465551 0.993822 Al\n0.839411 0.502843 0.606500 Al\n0.667852 0.961536 0.923530 Al\n0.624673 0.975582 0.536856 Al\n0.108681 0.012909 0.712946 Tl\n0.398152 0.490392 0.777880 Tl\n0.381665 0.782856 0.152591 Tl\n0.929775 0.054088 0.252107 Tl\n0.145144 0.521694 0.174152 O\n0.374077 0.147290 0.591855 O\n0.151282 0.340497 0.886676 O\n0.371466 0.877361 0.906214 O\n0.117247 0.616054 0.599516 O\n0.548334 0.031176 0.325532 O\n0.753515 0.938392 0.739030 O\n0.745796 0.234411 0.031422 O\n0.850774 0.191245 0.532939 O\n0.766396 0.751005 0.050961 O\n0.624953 0.649823 0.492061 O\n0.757089 0.483239 0.791138 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Ca-O-Tl",
"density": 6.397751015514427,
"density_atomic": 0.06989807545178557,
"volume": 300.437456457373,
"volume_molar": 8.61560310648891,
"formula_full": "Ca1 Al4 Tl4 O12",
"formula_reduced": "CaAl4Tl4O12",
"formula_anonymous": "AB4C4D12",
"energy": -133.50708263,
"energy_per_atom": -6.357480125238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.26308263,
"band_gap": 0.8502999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.319000Z",
"spacegroup": 1
},
{
"id": "mp-771091",
"created_at": "2022-09-04T14:43:44.520200Z",
"structure_string": "Li8 Cr8 O28\n1.0\n6.614059 0.000000 0.000000\n0.000000 6.614059 0.000000\n0.000000 0.000000 12.455464\nLi Cr O\n8 8 28\ndirect\n0.113121 0.647371 0.131770 Li\n0.147371 0.386879 0.881770 Li\n0.352629 0.886879 0.368230 Li\n0.386879 0.147371 0.118230 Li\n0.613121 0.852629 0.618230 Li\n0.647371 0.113121 0.868230 Li\n0.852629 0.613121 0.381770 Li\n0.886879 0.352629 0.631770 Li\n0.093666 0.838383 0.619290 Cr\n0.161617 0.906334 0.880710 Cr\n0.338383 0.406334 0.369290 Cr\n0.406334 0.338383 0.630710 Cr\n0.593666 0.661617 0.130710 Cr\n0.661617 0.593666 0.869290 Cr\n0.838383 0.093666 0.380710 Cr\n0.906334 0.161617 0.119290 Cr\n0.039838 0.950888 0.376131 O\n0.048760 0.349924 0.076335 O\n0.049112 0.960162 0.123869 O\n0.132449 0.708304 0.958256 O\n0.150076 0.548760 0.326335 O\n0.208304 0.367551 0.708256 O\n0.192974 0.807026 0.750000 O\n0.307026 0.307026 0.500000 O\n0.291696 0.867551 0.541744 O\n0.349924 0.048760 0.923665 O\n0.367551 0.208304 0.291744 O\n0.450888 0.460162 0.126131 O\n0.451240 0.849924 0.173665 O\n0.460162 0.450888 0.873869 O\n0.539838 0.549112 0.373869 O\n0.548760 0.150076 0.673665 O\n0.549112 0.539838 0.626131 O\n0.632449 0.791696 0.791744 O\n0.650076 0.951240 0.423665 O\n0.708304 0.132449 0.041744 O\n0.692974 0.692974 0.000000 O\n0.807026 0.192974 0.250000 O\n0.791696 0.632449 0.208256 O\n0.849924 0.451240 0.826335 O\n0.867551 0.291696 0.458256 O\n0.950888 0.039838 0.623869 O\n0.951240 0.650076 0.576335 O\n0.960162 0.049112 0.876131 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.802175582719005,
"density_atomic": 0.08075262269596119,
"volume": 544.8739437932911,
"volume_molar": 7.457517240862563,
"formula_full": "Li8 Cr8 O28",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -311.67797485,
"energy_per_atom": -7.0835903375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.44997485,
"band_gap": 1.804,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.363000Z",
"spacegroup": 92
},
{
"id": "mp-1522308",
"created_at": "2022-09-04T14:43:36.144376Z",
"structure_string": "Ba2 Sr2 Ce2 Ti2 O12\n1.0\n5.963318 -0.012566 -0.007892\n-0.013028 5.936370 -0.010465\n-0.011436 -0.015060 8.399334\nBa Sr Ce Ti O\n2 2 2 2 12\ndirect\n0.503574 0.510161 0.249569 Ba\n0.496426 0.489839 0.750431 Ba\n0.000762 0.015422 0.252228 Sr\n0.999238 0.984578 0.747772 Sr\n-0.000000 0.500000 -0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.500000 -0.000000 -0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.241679 0.211732 0.968012 O\n0.252299 0.718011 0.523384 O\n0.758321 0.788268 0.031988 O\n0.747701 0.281989 0.476616 O\n0.283879 0.746313 0.974103 O\n0.209341 0.237973 0.528412 O\n0.716121 0.253687 0.025897 O\n0.790659 0.762027 0.471588 O\n0.437235 0.000881 0.234955 O\n0.043803 0.485241 0.264951 O\n0.562765 0.999119 0.765045 O\n0.956197 0.514759 0.735049 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ba-Ce-O-Sr-Ti",
"density": 5.684397753130979,
"density_atomic": 0.06726364247760072,
"volume": 297.33745101092535,
"volume_molar": 8.953039916036984,
"formula_full": "Ba2 Sr2 Ce2 Ti2 O12",
"formula_reduced": "BaSrCeTiO6",
"formula_anonymous": "ABCDE6",
"energy": -164.64868437,
"energy_per_atom": -8.2324342185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.40468437,
"band_gap": 2.1393000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.914000Z",
"spacegroup": 2
},
{
"id": "mp-1516711",
"created_at": "2022-09-04T14:43:24.653468Z",
"structure_string": "Sr8 Sm4 Nb4 O24\n1.0\n8.469437 0.000000 0.000000\n-0.000000 8.469437 0.000000\n0.000000 0.000000 8.469437\nSr Sm Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.215274 0.293417 0.516846 O\n0.215274 0.706583 0.483154 O\n0.784726 0.293417 0.483154 O\n0.784726 0.706583 0.516846 O\n0.293417 0.516846 0.215274 O\n0.706583 0.483154 0.215274 O\n0.293417 0.483154 0.784726 O\n0.706583 0.516846 0.784726 O\n0.516846 0.215274 0.293417 O\n0.483154 0.215274 0.706583 O\n0.483154 0.784726 0.293417 O\n0.516846 0.784726 0.706583 O\n0.284726 0.206583 0.983154 O\n0.284726 0.793417 0.016846 O\n0.715274 0.206583 0.016846 O\n0.715274 0.793417 0.983154 O\n0.206583 0.983154 0.284726 O\n0.793417 0.016846 0.284726 O\n0.206583 0.016846 0.715274 O\n0.793417 0.983154 0.715274 O\n0.983154 0.284726 0.206583 O\n0.016846 0.284726 0.793417 O\n0.016846 0.715274 0.206583 O\n0.983154 0.715274 0.793417 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sm-Sr",
"density": 5.6251380981335934,
"density_atomic": 0.0658409920216676,
"volume": 607.5242606739037,
"volume_molar": 9.146491532232952,
"formula_full": "Sr8 Sm4 Nb4 O24",
"formula_reduced": "Sr2SmNbO6",
"formula_anonymous": "ABC2D6",
"energy": -327.24116325,
"energy_per_atom": -8.18102908125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.75316325,
"band_gap": 3.0633,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.034000Z",
"spacegroup": 201
},
{
"id": "mp-686310",
"created_at": "2022-09-04T14:43:24.633186Z",
"structure_string": "Ba2 Na4 Al8 Si8 O32\n1.0\n4.327392 9.824126 0.000000\n-4.327392 9.824126 0.000000\n0.000000 5.152417 8.657955\nBa Na Al Si O\n2 4 8 8 32\ndirect\n0.751699 0.246737 0.250051 Ba\n0.246737 0.751699 0.750051 Ba\n0.964206 0.537431 0.822583 Na\n0.537431 0.964206 0.322583 Na\n0.462994 0.037649 0.675188 Na\n0.037649 0.462994 0.175188 Na\n0.733548 0.084692 0.652668 Al\n0.587566 0.228560 0.028755 Al\n0.685844 0.625190 0.647957 Al\n0.625190 0.685844 0.147957 Al\n0.228560 0.587566 0.528755 Al\n0.084692 0.733548 0.152668 Al\n0.187928 0.125572 0.038626 Al\n0.125572 0.187928 0.538626 Al\n0.862421 0.821184 0.466008 Si\n0.821184 0.862421 0.966008 Si\n0.919511 0.262719 0.853248 Si\n0.762174 0.419732 0.464689 Si\n0.362516 0.323421 0.847647 Si\n0.323421 0.362516 0.347647 Si\n0.419732 0.762174 0.964689 Si\n0.262719 0.919511 0.353248 Si\n0.930516 0.873517 0.278025 O\n0.873517 0.930516 0.778025 O\n0.000353 0.239749 0.974284 O\n0.751169 0.995588 0.528832 O\n0.954576 0.359693 0.447511 O\n0.663764 0.015293 0.054667 O\n0.753145 0.254705 0.529698 O\n0.758488 0.247008 0.961288 O\n0.853143 0.458124 0.743699 O\n0.520014 0.162098 0.764292 O\n0.740590 0.500201 0.285330 O\n0.502836 0.244989 0.224049 O\n0.783495 0.721990 0.004188 O\n0.619817 0.562690 0.572024 O\n0.721990 0.783495 0.504188 O\n0.431641 0.374714 0.915494 O\n0.562690 0.619817 0.072024 O\n0.374714 0.431641 0.415494 O\n0.500201 0.740590 0.785330 O\n0.244989 0.502836 0.724049 O\n0.458124 0.853143 0.243699 O\n0.162098 0.520014 0.264292 O\n0.254705 0.753145 0.029698 O\n0.247008 0.758488 0.461288 O\n0.359693 0.954576 0.947511 O\n0.015293 0.663764 0.554667 O\n0.239749 0.000353 0.474284 O\n0.995588 0.751169 0.028832 O\n0.283925 0.224027 0.488187 O\n0.121143 0.064220 0.242766 O\n0.224027 0.283925 0.988187 O\n0.064220 0.121143 0.742766 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ba-Na-O-Si",
"density": 2.975577556171631,
"density_atomic": 0.07335475622369307,
"volume": 736.1485850396484,
"volume_molar": 8.209611850710356,
"formula_full": "Ba2 Na4 Al8 Si8 O32",
"formula_reduced": "BaNa2Al4(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -418.85685527,
"energy_per_atom": -7.756608430925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.87285527,
"band_gap": 4.757,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.352000Z",
"spacegroup": 9
},
{
"id": "mp-31250",
"created_at": "2022-09-04T14:43:40.306167Z",
"structure_string": "Bi4 B4 O12\n1.0\n5.111149 0.000000 0.000000\n0.000000 6.651645 0.000000\n0.000000 2.845082 7.968308\nBi B O\n4 4 12\ndirect\n0.735535 0.744602 0.377716 Bi\n0.235535 0.255398 0.122284 Bi\n0.264465 0.255398 0.622284 Bi\n0.764465 0.744602 0.877716 Bi\n0.756071 0.217037 0.386491 B\n0.256071 0.782963 0.113509 B\n0.243929 0.782963 0.613509 B\n0.743929 0.217037 0.886491 B\n0.474844 0.241347 0.863049 O\n0.974844 0.758653 0.636951 O\n0.525156 0.758653 0.136951 O\n0.025156 0.241347 0.363049 O\n0.886714 0.081440 0.825670 O\n0.386714 0.918560 0.674330 O\n0.113286 0.918560 0.174330 O\n0.613286 0.081440 0.325670 O\n0.867528 0.340413 0.967272 O\n0.367528 0.659587 0.532728 O\n0.132472 0.659587 0.032728 O\n0.632472 0.340413 0.467272 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 6.565821599863407,
"density_atomic": 0.07382717979542543,
"volume": 270.9029392077532,
"volume_molar": 8.157078161034063,
"formula_full": "Bi4 B4 O12",
"formula_reduced": "BiBO3",
"formula_anonymous": "ABC3",
"energy": -147.46257138,
"energy_per_atom": -7.373128569,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.21857138,
"band_gap": 3.0096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.490000Z",
"spacegroup": 14
},
{
"id": "mp-31907",
"created_at": "2022-09-04T14:43:43.774075Z",
"structure_string": "Mn4 Re8 O32\n1.0\n5.961656 0.000568 0.000103\n2.980564 -5.162575 13.154547\n-0.000981 -10.324305 0.000555\nMn Re O\n4 8 32\ndirect\n0.500002 0.000001 0.499999 Mn\n0.250001 0.499999 0.250002 Mn\n0.749997 0.500000 0.749998 Mn\n0.000000 0.000000 0.000000 Mn\n0.681145 0.637644 0.347876 Re\n0.431159 0.137630 0.097847 Re\n0.181157 0.637631 0.847853 Re\n0.931155 0.137643 0.597884 Re\n0.068851 0.862362 0.402119 Re\n0.818848 0.362362 0.152116 Re\n0.568849 0.862361 0.902150 Re\n0.318844 0.362360 0.652156 Re\n0.134724 0.730570 0.468027 O\n0.884723 0.230571 0.218019 O\n0.634722 0.730574 0.968030 O\n0.384721 0.230572 0.718036 O\n0.615275 0.769433 0.281972 O\n0.365280 0.269427 0.031965 O\n0.115281 0.769427 0.781971 O\n0.865279 0.269430 0.531982 O\n0.286433 0.906440 0.462264 O\n0.036428 0.406441 0.212262 O\n0.786446 0.906449 0.962277 O\n0.536441 0.406447 0.712280 O\n0.699829 0.593532 0.530841 O\n0.449829 0.093541 0.280792 O\n0.199828 0.593539 0.030803 O\n0.949833 0.093530 0.780851 O\n0.946205 0.593562 0.291200 O\n0.696241 0.093553 0.041180 O\n0.446238 0.593550 0.791185 O\n0.196214 0.093559 0.541200 O\n0.803795 0.906439 0.458800 O\n0.553792 0.406441 0.208799 O\n0.303767 0.906449 0.958814 O\n0.053762 0.406448 0.708819 O\n0.050172 0.906470 0.219156 O\n0.800171 0.406469 0.969153 O\n0.550175 0.906462 0.719197 O\n0.300174 0.406461 0.469206 O\n0.463562 0.593560 0.287735 O\n0.213552 0.093553 0.037719 O\n0.963554 0.593551 0.787722 O\n0.713578 0.093560 0.537740 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mn",
"Re",
"O"
],
"chemical_system": "Mn-O-Re",
"density": 4.555970907268488,
"density_atomic": 0.05434503942244103,
"volume": 809.6415140667063,
"volume_molar": 11.081307188293694,
"formula_full": "Mn4 Re8 O32",
"formula_reduced": "Mn(ReO4)2",
"formula_anonymous": "AB2C8",
"energy": -391.66803527,
"energy_per_atom": -8.901546256136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.01203527000007,
"band_gap": 3.068,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.249000Z",
"spacegroup": 164
},
{
"id": "mp-555661",
"created_at": "2022-09-04T14:43:44.430186Z",
"structure_string": "Ca18 In2 P14 O56\n1.0\n12.905947 -5.254868 0.000000\n12.905947 5.254868 0.000000\n10.766342 0.000000 8.846638\nCa In P O\n18 2 14 56\ndirect\n0.431932 0.855642 0.406767 Ca\n0.152256 0.577599 0.564082 Ca\n0.406767 0.431932 0.855642 Ca\n0.577599 0.564082 0.152256 Ca\n0.355642 0.931932 0.906767 Ca\n0.906767 0.355642 0.931932 Ca\n0.050269 0.471889 0.453182 Ca\n0.471889 0.453182 0.050269 Ca\n0.953182 0.971889 0.550269 Ca\n0.855642 0.406767 0.431932 Ca\n0.550269 0.953182 0.971889 Ca\n0.971889 0.550269 0.953182 Ca\n0.931932 0.906767 0.355642 Ca\n0.064082 0.077599 0.652256 Ca\n0.564082 0.152256 0.577599 Ca\n0.652256 0.064082 0.077599 Ca\n0.077599 0.652256 0.064082 Ca\n0.453182 0.050269 0.471889 Ca\n0.999477 0.999477 0.999477 In\n0.499477 0.499477 0.499477 In\n0.768932 0.768932 0.768932 P\n0.268932 0.268932 0.268932 P\n0.186737 0.220648 0.685217 P\n0.308577 0.819917 0.274402 P\n0.819917 0.274402 0.308577 P\n0.274402 0.308577 0.819917 P\n0.720648 0.686737 0.185217 P\n0.220648 0.685217 0.186737 P\n0.808577 0.774402 0.319917 P\n0.185217 0.720648 0.686737 P\n0.686737 0.185217 0.720648 P\n0.319917 0.808577 0.774402 P\n0.774402 0.319917 0.808577 P\n0.685217 0.186737 0.220648 P\n0.770872 0.392804 0.856718 O\n0.892804 0.270872 0.356718 O\n0.684431 0.668578 0.118576 O\n0.391904 0.110369 0.266127 O\n0.388273 0.838814 0.110769 O\n0.868579 0.139559 0.875806 O\n0.639559 0.368579 0.375806 O\n0.595417 0.144318 0.892361 O\n0.888273 0.610769 0.338814 O\n0.270872 0.356718 0.892804 O\n0.110369 0.266127 0.391904 O\n0.266127 0.391904 0.110369 O\n0.356718 0.892804 0.270872 O\n0.168578 0.184431 0.618576 O\n0.856160 0.129718 0.662421 O\n0.184431 0.618576 0.168578 O\n0.363824 0.635813 0.617942 O\n0.635813 0.617942 0.363824 O\n0.135813 0.863824 0.117942 O\n0.662421 0.856160 0.129718 O\n0.629718 0.356160 0.162421 O\n0.392804 0.856718 0.770872 O\n0.766127 0.610369 0.891904 O\n0.863824 0.117942 0.135813 O\n0.610369 0.891904 0.766127 O\n0.136293 0.872567 0.350623 O\n0.668578 0.118576 0.684431 O\n0.618576 0.168578 0.184431 O\n0.095417 0.392361 0.644318 O\n0.356160 0.162421 0.629718 O\n0.368579 0.375806 0.639559 O\n0.117942 0.135813 0.863824 O\n0.350623 0.136293 0.872567 O\n0.891904 0.766127 0.610369 O\n0.338814 0.888273 0.610769 O\n0.129718 0.662421 0.856160 O\n0.375806 0.639559 0.368579 O\n0.636293 0.850623 0.372567 O\n0.617942 0.363824 0.635813 O\n0.850623 0.372567 0.636293 O\n0.644318 0.095417 0.392361 O\n0.872567 0.350623 0.136293 O\n0.810337 0.810337 0.810337 O\n0.610769 0.338814 0.888273 O\n0.310337 0.310337 0.310337 O\n0.392361 0.644318 0.095417 O\n0.162421 0.629718 0.356160 O\n0.892361 0.595417 0.144318 O\n0.856718 0.770872 0.392804 O\n0.144318 0.892361 0.595417 O\n0.838814 0.110769 0.388273 O\n0.110769 0.388273 0.838814 O\n0.139559 0.875806 0.868579 O\n0.875806 0.868579 0.139559 O\n0.372567 0.636293 0.850623 O\n0.118576 0.684431 0.668578 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Ca",
"In",
"P",
"O"
],
"chemical_system": "Ca-In-O-P",
"density": 3.156063382188103,
"density_atomic": 0.07500367939600662,
"volume": 1199.9411325518495,
"volume_molar": 8.029127115490061,
"formula_full": "Ca18 In2 P14 O56",
"formula_reduced": "Ca9In(PO4)7",
"formula_anonymous": "AB7C9D28",
"energy": -685.0030814099999,
"energy_per_atom": -7.611145348999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -646.53108141,
"band_gap": 4.0941,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.407000Z",
"spacegroup": 161
},
{
"id": "mp-1035645",
"created_at": "2022-09-04T14:43:24.398822Z",
"structure_string": "K1 Mg14 B1 O15\n1.0\n8.512685 0.000000 0.000000\n0.000000 8.648753 0.000000\n0.000000 0.000000 4.415111\nK Mg B O\n1 14 1 15\ndirect\n0.001565 -0.000000 0.000000 K\n0.002785 0.500000 0.000000 Mg\n0.501715 -0.000000 0.000000 Mg\n0.000885 0.251805 0.500000 Mg\n0.000885 0.748195 0.500000 Mg\n0.501983 0.252356 0.500000 Mg\n0.501983 0.747644 0.500000 Mg\n0.252733 -0.000000 0.500000 Mg\n0.267199 0.500000 0.500000 Mg\n0.750456 -0.000000 0.500000 Mg\n0.741225 0.500000 0.500000 Mg\n0.259662 0.242652 0.000000 Mg\n0.259662 0.757348 -0.000000 Mg\n0.744630 0.241399 -0.000000 Mg\n0.744630 0.758601 0.000000 Mg\n0.518559 0.500000 0.000000 B\n0.276100 -0.000000 0.000000 O\n0.727165 -0.000000 0.000000 O\n0.685379 0.500000 0.000000 O\n0.252126 0.256770 0.500000 O\n0.252126 0.743230 0.500000 O\n0.750803 0.253562 0.500000 O\n0.750803 0.746438 0.500000 O\n0.003805 -0.000000 0.500000 O\n0.995216 0.500000 0.500000 O\n0.500760 -0.000000 0.500000 O\n0.503184 0.500000 0.500000 O\n0.999269 0.279901 0.000000 O\n0.999269 0.720099 0.000000 O\n0.501720 0.253761 0.000000 O\n0.501720 0.746239 0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Mg",
"B",
"O"
],
"chemical_system": "B-K-Mg-O",
"density": 3.219180618579519,
"density_atomic": 0.0953674147342594,
"volume": 325.0586176251214,
"volume_molar": 6.314673388998381,
"formula_full": "K1 Mg14 B1 O15",
"formula_reduced": "KMg14BO15",
"formula_anonymous": "ABC14D15",
"energy": -184.70289379,
"energy_per_atom": -5.958157864193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.39789379,
"band_gap": 3.1186000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.857000Z",
"spacegroup": 25
},
{
"id": "mp-1518543",
"created_at": "2022-09-04T14:43:36.113738Z",
"structure_string": "Sr2 Al1 Bi1 O6\n1.0\n0.000000 -4.031806 -4.031806\n4.031806 0.000000 -4.031806\n4.031806 -4.031806 -0.000000\nSr Al Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Bi\n0.761350 0.238650 0.238650 O\n0.238650 0.761350 0.761350 O\n0.761350 0.238650 0.761350 O\n0.238650 0.761350 0.238650 O\n0.761350 0.761350 0.238650 O\n0.238650 0.238650 0.761350 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-O-Sr",
"density": 6.425368555746679,
"density_atomic": 0.07629061640415316,
"volume": 131.07771927053946,
"volume_molar": 7.893684759469532,
"formula_full": "Sr2 Al1 Bi1 O6",
"formula_reduced": "Sr2AlBiO6",
"formula_anonymous": "ABC2D6",
"energy": -66.98920061999999,
"energy_per_atom": -6.698920061999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.86720062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.780000Z",
"spacegroup": 225
},
{
"id": "mp-1205671",
"created_at": "2022-09-04T14:43:36.466745Z",
"structure_string": "Ba4 Ta2 Fe2 O12\n1.0\n-4.101078 -4.101078 0.000000\n0.000000 4.101078 -4.101078\n4.101078 -4.101078 -8.202156\nBa Ta Fe O\n4 2 2 12\ndirect\n0.875000 0.750000 0.375000 Ba\n0.375000 0.750000 0.875000 Ba\n0.625000 0.250000 0.125000 Ba\n0.125000 0.250000 0.625000 Ba\n0.250000 0.500000 0.250000 Ta\n0.750000 0.500000 0.750000 Ta\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.619041 0.746027 0.126986 O\n0.119041 0.746027 0.626986 O\n0.880959 0.253973 0.373014 O\n0.380959 0.253973 0.873014 O\n0.373014 0.253973 0.373014 O\n0.873014 0.253973 0.873014 O\n0.126986 0.746027 0.126986 O\n0.626986 0.746027 0.626986 O\n0.373014 0.746027 0.373014 O\n0.873014 0.746027 0.873014 O\n0.126986 0.253973 0.126986 O\n0.626986 0.253973 0.626986 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Ta",
"density": 7.311908458103994,
"density_atomic": 0.0724896355329732,
"volume": 275.90151133954373,
"volume_molar": 8.307588685917343,
"formula_full": "Ba4 Ta2 Fe2 O12",
"formula_reduced": "Ba2TaFeO6",
"formula_anonymous": "ABC2D6",
"energy": -167.84960705,
"energy_per_atom": -8.3924803525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.09360705,
"band_gap": 1.8623,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.650000Z",
"spacegroup": 225
},
{
"id": "mp-759138",
"created_at": "2022-09-04T14:43:46.772277Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n-0.000072 0.000018 4.772376\n10.530942 0.000698 -0.000161\n0.000411 6.118103 0.000023\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.999298 0.000594 0.001109 Li\n0.999253 0.000565 0.498892 Li\n0.500747 0.500608 0.001117 Li\n0.500790 0.500580 0.498883 Li\n0.021162 0.718875 0.749983 Mn\n0.478792 0.218898 0.749981 Mn\n0.976373 0.281417 0.250003 Fe\n0.523734 0.781431 0.249995 Fe\n0.411559 0.093493 0.249941 P\n0.088374 0.593523 0.249938 P\n0.919223 0.406626 0.750044 P\n0.580800 0.906599 0.750045 P\n0.709856 0.042107 0.749969 O\n0.790201 0.542128 0.749967 O\n0.733899 0.098269 0.250052 O\n0.766042 0.598226 0.250047 O\n0.241243 0.405605 0.749989 O\n0.258771 0.905563 0.749994 O\n0.208375 0.455916 0.250050 O\n0.291617 0.955888 0.250052 O\n0.275765 0.162598 0.048236 O\n0.275636 0.162653 0.451529 O\n0.224187 0.662620 0.048228 O\n0.224306 0.662680 0.451524 O\n0.789715 0.335620 0.547523 O\n0.789758 0.335668 0.952694 O\n0.710284 0.835604 0.547535 O\n0.710240 0.835648 0.952678 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.3980509012877746,
"density_atomic": 0.09106245936978195,
"volume": 307.4812627923761,
"volume_molar": 6.613198019993714,
"formula_full": "Li4 Mn2 Fe2 P4 O16",
"formula_reduced": "Li2MnFe(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -215.28524644,
"energy_per_atom": -7.6887588014285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.44524644,
"band_gap": 3.7336,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.355000Z",
"spacegroup": 26
}
]
}