HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10184",
"results": [
{
"id": "mp-643359",
"created_at": "2022-09-04T14:40:30.123532Z",
"structure_string": "Rb2 Sn1 H12 N6\n1.0\n3.396498 -5.882907 0.000000\n3.396498 5.882907 0.000000\n0.000000 0.000000 5.717325\nRb Sn H N\n2 1 12 6\ndirect\n0.666667 0.333333 0.794953 Rb\n0.333333 0.666667 0.205047 Rb\n0.000000 0.000000 0.000000 Sn\n0.265369 0.415137 0.783089 H\n0.149768 0.734631 0.783089 H\n0.584863 0.850232 0.783089 H\n0.734631 0.584863 0.216911 H\n0.850232 0.265369 0.216911 H\n0.415137 0.149768 0.216911 H\n0.054635 0.254996 0.611076 H\n0.200361 0.945365 0.611076 H\n0.745004 0.799639 0.611076 H\n0.945365 0.745004 0.388924 H\n0.799639 0.054635 0.388924 H\n0.254996 0.200361 0.388924 H\n0.092323 0.305523 0.782315 N\n0.213200 0.907677 0.782315 N\n0.694477 0.786800 0.782315 N\n0.907677 0.694477 0.217685 N\n0.786800 0.092323 0.217685 N\n0.305523 0.213200 0.217685 N\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"H",
"N"
],
"chemical_system": "H-N-Rb-Sn",
"density": 2.8037791381337183,
"density_atomic": 0.09191218121639937,
"volume": 228.47896461685852,
"volume_molar": 6.552059455341817,
"formula_full": "Rb2 Sn1 H12 N6",
"formula_reduced": "Rb2Sn(H2N)6",
"formula_anonymous": "AB2C6D12",
"energy": -104.99462721,
"energy_per_atom": -4.999744152857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.82862721,
"band_gap": 2.5357000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000196,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.369000Z",
"spacegroup": 147
},
{
"id": "mp-27222",
"created_at": "2022-09-04T14:40:36.044701Z",
"structure_string": "Li6 Mo12 O39\n1.0\n8.369702 -0.000857 -0.639797\n-1.206285 8.104595 -3.119164\n-0.016220 -0.025825 11.863426\nLi Mo O\n6 12 39\ndirect\n0.692124 0.036643 0.374893 Li\n0.307876 0.963357 0.625107 Li\n0.706392 0.476370 0.989341 Li\n0.293608 0.523630 0.010659 Li\n0.896442 0.012646 0.629518 Li\n0.103558 0.987354 0.370482 Li\n0.028299 0.837171 0.036382 Mo\n0.971701 0.162829 0.963618 Mo\n0.633891 0.854655 0.035042 Mo\n0.366109 0.145345 0.964958 Mo\n0.773273 0.677471 0.365686 Mo\n0.226727 0.322529 0.634314 Mo\n0.378745 0.696613 0.363109 Mo\n0.621255 0.303387 0.636891 Mo\n0.584143 0.671804 0.636638 Mo\n0.415857 0.328196 0.363362 Mo\n0.972646 0.653896 0.635284 Mo\n0.027354 0.346104 0.364716 Mo\n0.936166 0.077951 0.805207 O\n0.063834 0.922049 0.194793 O\n0.981496 0.708051 0.790604 O\n0.018504 0.291949 0.209396 O\n0.889175 0.194307 0.380672 O\n0.110825 0.805693 0.619328 O\n0.500000 0.000000 0.000000 O\n0.492842 0.675870 0.996382 O\n0.507158 0.324130 0.003618 O\n0.402855 0.187934 0.616312 O\n0.597145 0.812066 0.383688 O\n0.438970 0.466692 0.601302 O\n0.561030 0.533308 0.398698 O\n0.452695 0.782449 0.580844 O\n0.547305 0.217551 0.419156 O\n0.393610 0.235609 0.207143 O\n0.606390 0.764391 0.792857 O\n0.341132 0.622447 0.206218 O\n0.658868 0.377553 0.793782 O\n0.344821 0.062217 0.807273 O\n0.655179 0.937783 0.192727 O\n0.240904 0.419052 0.789113 O\n0.759096 0.580948 0.210887 O\n0.214417 0.236140 0.407680 O\n0.785583 0.763860 0.592320 O\n0.258726 0.510420 0.389489 O\n0.741274 0.489580 0.610511 O\n0.266764 0.860695 0.413648 O\n0.733236 0.139305 0.586352 O\n0.151714 0.001404 0.991562 O\n0.848286 0.998596 0.008438 O\n0.189270 0.285192 0.993547 O\n0.810730 0.714808 0.006453 O\n0.137087 0.672117 0.997757 O\n0.862913 0.327883 0.002243 O\n0.083673 0.145363 0.596845 O\n0.916327 0.854637 0.403155 O\n0.087484 0.463236 0.581926 O\n0.912516 0.536764 0.418074 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 3.752806330947331,
"density_atomic": 0.07090065778618289,
"volume": 803.9417655601519,
"volume_molar": 8.493772763238868,
"formula_full": "Li6 Mo12 O39",
"formula_reduced": "Li2Mo4O13",
"formula_anonymous": "A2B4C13",
"energy": -450.95270757,
"energy_per_atom": -7.9114510099999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.73570757,
"band_gap": 2.4576,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.685000Z",
"spacegroup": 2
},
{
"id": "mp-1197766",
"created_at": "2022-09-04T14:40:35.148973Z",
"structure_string": "Nd30 Ge18 C2\n1.0\n7.673478 -13.290854 0.000000\n7.673478 13.290854 0.000000\n0.000000 0.000000 6.784376\nNd Ge C\n30 18 2\ndirect\n0.982658 0.324870 0.500285 Nd\n0.675130 0.657789 0.500285 Nd\n0.342211 0.017342 0.500285 Nd\n0.675130 0.017342 0.500285 Nd\n0.342211 0.324870 0.500285 Nd\n0.982658 0.657789 0.500285 Nd\n0.017342 0.675130 0.000285 Nd\n0.324870 0.342211 0.000285 Nd\n0.657789 0.982658 0.000285 Nd\n0.324870 0.982658 0.000285 Nd\n0.657789 0.675130 0.000285 Nd\n0.017342 0.342211 0.000285 Nd\n0.587456 0.412544 0.229159 Nd\n0.587456 0.174913 0.229159 Nd\n0.825087 0.412544 0.229159 Nd\n0.412544 0.587456 0.729159 Nd\n0.412544 0.825087 0.729159 Nd\n0.174913 0.587456 0.729159 Nd\n0.745350 0.254650 0.788789 Nd\n0.745350 0.490701 0.788789 Nd\n0.509299 0.254650 0.788789 Nd\n0.254650 0.745350 0.288789 Nd\n0.254650 0.509299 0.288789 Nd\n0.490701 0.745350 0.288789 Nd\n0.919172 0.080828 0.232585 Nd\n0.919172 0.838345 0.232585 Nd\n0.161655 0.080828 0.232585 Nd\n0.080828 0.919172 0.732585 Nd\n0.080828 0.161655 0.732585 Nd\n0.838345 0.919172 0.732585 Nd\n0.867326 0.132674 0.777211 Ge\n0.867326 0.734652 0.777211 Ge\n0.265348 0.132674 0.777211 Ge\n0.132674 0.867326 0.277211 Ge\n0.132674 0.265348 0.277211 Ge\n0.734652 0.867326 0.277211 Ge\n0.532793 0.467207 0.765058 Ge\n0.532793 0.065586 0.765058 Ge\n0.934414 0.467207 0.765058 Ge\n0.467207 0.532793 0.265058 Ge\n0.467207 0.934414 0.265058 Ge\n0.065586 0.532793 0.265058 Ge\n0.801821 0.198179 0.213929 Ge\n0.801821 0.603643 0.213929 Ge\n0.396357 0.198179 0.213929 Ge\n0.198179 0.801821 0.713929 Ge\n0.198179 0.396357 0.713929 Ge\n0.603643 0.801821 0.713929 Ge\n0.666667 0.333333 0.009605 C\n0.333333 0.666667 0.509605 C\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"C"
],
"chemical_system": "C-Ge-Nd",
"density": 6.790292857802424,
"density_atomic": 0.03613141415904816,
"volume": 1383.8373383312157,
"volume_molar": 16.667326480748653,
"formula_full": "Nd30 Ge18 C2",
"formula_reduced": "Nd15Ge9C",
"formula_anonymous": "AB9C15",
"energy": -277.14484198,
"energy_per_atom": -5.542896839600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.14484198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.316714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.865000Z",
"spacegroup": 186
},
{
"id": "mp-2410",
"created_at": "2022-09-04T14:40:36.735779Z",
"structure_string": "Sr1 Ag5\n1.0\n2.883674 -4.994669 0.000000\n2.883674 4.994669 0.000000\n0.000000 0.000000 4.692226\nSr Ag\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.333333 0.666667 0.000000 Ag\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Ag"
],
"chemical_system": "Ag-Sr",
"density": 7.702431281008088,
"density_atomic": 0.044390440921672186,
"volume": 135.16423525927843,
"volume_molar": 13.566300840818831,
"formula_full": "Sr1 Ag5",
"formula_reduced": "SrAg5",
"formula_anonymous": "AB5",
"energy": -16.96795508,
"energy_per_atom": -2.8279925133333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.96795508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.114000Z",
"spacegroup": 191
},
{
"id": "mp-1203496",
"created_at": "2022-09-04T14:40:36.748938Z",
"structure_string": "U4 H48 C16 S12 O32\n1.0\n8.075776 0.000000 0.000000\n0.000000 12.356710 0.000000\n0.000000 1.225939 13.121060\nU H C S O\n4 48 16 12 32\ndirect\n0.757672 0.634009 0.716867 U\n0.257672 0.865991 0.283133 U\n0.242328 0.365991 0.283133 U\n0.742328 0.134009 0.716867 U\n0.212965 0.488634 0.919348 H\n0.712965 0.011366 0.080652 H\n0.787035 0.511366 0.080652 H\n0.287035 0.988634 0.919348 H\n0.336277 0.609381 0.887009 H\n0.836277 0.890619 0.112991 H\n0.663723 0.390619 0.112991 H\n0.163723 0.109381 0.887009 H\n0.267203 0.573032 0.017397 H\n0.767203 0.926968 0.982603 H\n0.732797 0.426968 0.982603 H\n0.232797 0.073032 0.017397 H\n0.227526 0.800460 0.888870 H\n0.727526 0.699540 0.111130 H\n0.772474 0.199540 0.111130 H\n0.272474 0.300460 0.888870 H\n0.136221 0.782037 0.015085 H\n0.636221 0.717963 0.984915 H\n0.863779 0.217963 0.984915 H\n0.363779 0.282037 0.015085 H\n0.011342 0.832648 0.907810 H\n0.511342 0.667352 0.092190 H\n0.988658 0.167352 0.092190 H\n0.488658 0.332648 0.907810 H\n0.109709 0.544633 0.574826 H\n0.609709 0.955367 0.425174 H\n0.890291 0.455367 0.425174 H\n0.390291 0.044633 0.574826 H\n0.278889 0.557360 0.484328 H\n0.778889 0.942640 0.515672 H\n0.721111 0.442640 0.515672 H\n0.221111 0.057360 0.484328 H\n0.230756 0.666880 0.561347 H\n0.730756 0.833120 0.438653 H\n0.769244 0.333120 0.438653 H\n0.269244 0.166880 0.561347 H\n0.219854 0.359480 0.648342 H\n0.719854 0.140520 0.351658 H\n0.780146 0.640520 0.351658 H\n0.280146 0.859480 0.648342 H\n0.385725 0.371660 0.555762 H\n0.885725 0.128340 0.444238 H\n0.614275 0.628340 0.444238 H\n0.114275 0.871660 0.555762 H\n0.429735 0.335731 0.689705 H\n0.929735 0.164269 0.310295 H\n0.570265 0.664269 0.310295 H\n0.070265 0.835731 0.689705 H\n0.237983 0.572225 0.936044 C\n0.737983 0.927775 0.063956 C\n0.762017 0.427775 0.063956 C\n0.262017 0.072225 0.936044 C\n0.114827 0.779391 0.933125 C\n0.614827 0.720609 0.066875 C\n0.885173 0.220609 0.066875 C\n0.385173 0.279391 0.933125 C\n0.233261 0.578800 0.558238 C\n0.733261 0.921200 0.441762 C\n0.766739 0.421200 0.441762 C\n0.266739 0.078800 0.558238 C\n0.350014 0.382522 0.634571 C\n0.850014 0.117478 0.365429 C\n0.649986 0.617478 0.365429 C\n0.149986 0.882522 0.634571 C\n0.047160 0.644464 0.913538 S\n0.547160 0.855536 0.086462 S\n0.952840 0.355536 0.086462 S\n0.452840 0.144464 0.913538 S\n0.364913 0.522240 0.658626 S\n0.864913 0.977760 0.341374 S\n0.635087 0.477760 0.341374 S\n0.135087 0.022240 0.658626 S\n0.603371 0.857359 0.761888 S\n0.103371 0.642641 0.238112 S\n0.396629 0.142641 0.238112 S\n0.896629 0.357359 0.761888 S\n0.668263 0.576486 0.836354 O\n0.168263 0.923514 0.163646 O\n0.331737 0.423514 0.163646 O\n0.831737 0.076486 0.836354 O\n0.846548 0.688771 0.597089 O\n0.346548 0.811229 0.402911 O\n0.153452 0.311229 0.402911 O\n0.653452 0.188771 0.597089 O\n0.772367 0.812339 0.791154 O\n0.272367 0.687661 0.208846 O\n0.227633 0.187661 0.208846 O\n0.727633 0.312339 0.791154 O\n0.529674 0.772051 0.700868 O\n0.029674 0.727949 0.299132 O\n0.470326 0.227949 0.299132 O\n0.970326 0.272051 0.700868 O\n0.623138 0.960915 0.692477 O\n0.123138 0.539085 0.307523 O\n0.376862 0.039085 0.307523 O\n0.876862 0.460915 0.692477 O\n0.503183 0.876948 0.850304 O\n0.003183 0.623052 0.149696 O\n0.496817 0.123052 0.149696 O\n0.996817 0.376948 0.850304 O\n0.020114 0.649084 0.796229 O\n0.520114 0.850916 0.203771 O\n0.979886 0.350916 0.203771 O\n0.479886 0.149084 0.796229 O\n0.542662 0.558127 0.624932 O\n0.042662 0.941873 0.375068 O\n0.457338 0.441873 0.375068 O\n0.957338 0.058127 0.624932 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"U",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S-U",
"density": 2.6498459433633403,
"density_atomic": 0.08553856940791474,
"volume": 1309.3508668106954,
"volume_molar": 7.040263593001804,
"formula_full": "U4 H48 C16 S12 O32",
"formula_reduced": "UH12C4S3O8",
"formula_anonymous": "AB3C4D8E12",
"energy": -681.6584495100001,
"energy_per_atom": -6.086236156339287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.67444951,
"band_gap": 2.0197,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.914000Z",
"spacegroup": 14
},
{
"id": "mp-1019891",
"created_at": "2022-09-04T14:40:35.154700Z",
"structure_string": "K12 P12 S12 O24\n1.0\n8.190494 0.000000 0.000000\n0.000000 11.344333 0.000000\n0.000000 0.000000 13.869956\nK P S O\n12 12 12 24\ndirect\n0.324397 0.918313 0.173947 K\n0.675603 0.081687 0.673947 K\n0.824397 0.581687 0.673947 K\n0.175603 0.418313 0.173947 K\n0.315039 0.921968 0.830030 K\n0.684961 0.078032 0.330030 K\n0.815039 0.578032 0.330030 K\n0.184961 0.421968 0.830030 K\n0.187863 0.005203 0.502934 K\n0.812137 0.994797 0.002934 K\n0.687863 0.494797 0.002934 K\n0.312137 0.505203 0.502934 K\n0.481748 0.792791 0.394796 P\n0.518252 0.207209 0.894796 P\n0.981748 0.707209 0.894796 P\n0.018252 0.292791 0.394796 P\n0.293939 0.663026 0.002402 P\n0.706061 0.336974 0.502402 P\n0.793939 0.836974 0.502402 P\n0.206061 0.163026 0.002402 P\n0.483805 0.790918 0.611196 P\n0.516195 0.209082 0.111196 P\n0.983805 0.709082 0.111196 P\n0.016195 0.290918 0.611196 P\n0.497690 0.753211 0.000228 S\n0.502310 0.246789 0.500228 S\n0.997690 0.746789 0.500228 S\n0.002310 0.253211 0.000228 S\n0.431602 0.661484 0.699109 S\n0.568398 0.338516 0.199109 S\n0.931602 0.838516 0.199109 S\n0.068398 0.161484 0.699109 S\n0.426769 0.664957 0.305984 S\n0.573231 0.335043 0.805984 S\n0.926769 0.835043 0.805984 S\n0.073231 0.164957 0.305984 S\n0.417593 0.755162 0.502935 O\n0.582407 0.244838 0.002935 O\n0.917593 0.744838 0.002935 O\n0.082407 0.255162 0.502935 O\n0.071755 0.416672 0.371740 O\n0.928245 0.583328 0.871740 O\n0.571755 0.083328 0.871740 O\n0.428245 0.916672 0.371740 O\n0.429351 0.914353 0.635189 O\n0.570649 0.085647 0.135189 O\n0.929351 0.585647 0.135189 O\n0.070649 0.414353 0.635189 O\n0.198726 0.030771 0.003394 O\n0.801274 0.969229 0.503394 O\n0.698726 0.469229 0.503394 O\n0.301274 0.530771 0.003394 O\n0.319449 0.209044 0.911606 O\n0.680551 0.790956 0.411606 O\n0.819449 0.290956 0.411606 O\n0.180551 0.709044 0.911606 O\n0.317354 0.210172 0.093810 O\n0.682646 0.789828 0.593810 O\n0.817354 0.289828 0.593810 O\n0.182646 0.710172 0.093810 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"P",
"S",
"O"
],
"chemical_system": "K-O-P-S",
"density": 2.074011221986787,
"density_atomic": 0.04655722688441182,
"volume": 1288.7365510184425,
"volume_molar": 12.934921521316637,
"formula_full": "K12 P12 S12 O24",
"formula_reduced": "KPSO2",
"formula_anonymous": "ABCD2",
"energy": -372.95850875,
"energy_per_atom": -6.215975145833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.43450875,
"band_gap": 4.0731,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.885000Z",
"spacegroup": 33
},
{
"id": "mp-541849",
"created_at": "2022-09-04T14:40:30.242240Z",
"structure_string": "Al6 B4 Ru8\n1.0\n8.562874 0.000000 0.000000\n0.000000 8.562874 0.000000\n0.000000 0.000000 2.935561\nAl B Ru\n6 4 8\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.347244 0.500000 Al\n0.347244 0.000000 0.500000 Al\n0.652756 0.000000 0.500000 Al\n0.000000 0.652756 0.500000 Al\n0.306676 0.306676 0.500000 B\n0.306676 0.693324 0.500000 B\n0.693324 0.306676 0.500000 B\n0.693324 0.693324 0.500000 B\n0.823870 0.823870 0.000000 Ru\n0.823870 0.176130 0.000000 Ru\n0.176130 0.823870 0.000000 Ru\n0.176130 0.176130 0.000000 Ru\n0.500000 0.756331 0.000000 Ru\n0.756331 0.500000 0.000000 Ru\n0.243669 0.500000 0.000000 Ru\n0.500000 0.243669 0.000000 Ru\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"B",
"Ru"
],
"chemical_system": "Al-B-Ru",
"density": 7.8203362680558035,
"density_atomic": 0.08362618573438683,
"volume": 215.24358479258555,
"volume_molar": 7.201262029488586,
"formula_full": "Al6 B4 Ru8",
"formula_reduced": "Al3(BRu2)2",
"formula_anonymous": "A2B3C4",
"energy": -134.09161899,
"energy_per_atom": -7.449534388333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.09161899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.759000Z",
"spacegroup": 123
},
{
"id": "mp-1189840",
"created_at": "2022-09-04T14:40:30.252914Z",
"structure_string": "Sr4 B4 O12\n1.0\n0.000000 5.804943 0.000000\n0.000000 0.000000 6.846787\n7.057235 0.000000 0.000000\nSr B O\n4 4 12\ndirect\n0.250000 0.151832 0.334261 Sr\n0.250000 0.348168 0.834261 Sr\n0.750000 0.848168 0.665739 Sr\n0.750000 0.651832 0.165739 Sr\n0.250000 0.713974 0.412646 B\n0.250000 0.786026 0.912646 B\n0.750000 0.286026 0.587354 B\n0.750000 0.213974 0.087354 B\n0.456963 0.806486 0.387701 O\n0.043037 0.693514 0.887701 O\n0.956963 0.193514 0.612299 O\n0.543037 0.306486 0.112299 O\n0.543037 0.193514 0.612299 O\n0.956963 0.306486 0.112299 O\n0.043037 0.806486 0.387701 O\n0.456963 0.693514 0.887701 O\n0.250000 0.519962 0.465237 O\n0.250000 0.980038 0.965237 O\n0.750000 0.480038 0.534763 O\n0.750000 0.019962 0.034763 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"B",
"O"
],
"chemical_system": "B-O-Sr",
"density": 3.467507603603847,
"density_atomic": 0.07130346571069486,
"volume": 280.49127487221403,
"volume_molar": 8.44578969616162,
"formula_full": "Sr4 B4 O12",
"formula_reduced": "SrBO3",
"formula_anonymous": "ABC3",
"energy": -149.35055345,
"energy_per_atom": -7.4675276725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.10655345,
"band_gap": 0.4523999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9986132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.876000Z",
"spacegroup": 62
},
{
"id": "mp-1199986",
"created_at": "2022-09-04T14:40:30.325519Z",
"structure_string": "Eu4 B16 Ru16\n1.0\n-3.763301 3.763301 7.565339\n3.763301 -3.763301 7.565339\n3.763301 3.763301 -7.565339\nEu B Ru\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Eu\n0.250000 0.250000 0.000000 Eu\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.719739 0.411877 0.969153 B\n0.219739 0.250586 0.307862 B\n0.661877 0.469739 0.469153 B\n0.161877 0.692724 0.192138 B\n0.030261 0.838123 0.530847 B\n0.530261 0.999414 0.192138 B\n0.088123 0.780261 0.030847 B\n0.588123 0.557276 0.307862 B\n0.942724 0.911877 0.692138 B\n0.442724 0.750586 0.030847 B\n0.500586 0.969739 0.807862 B\n0.000586 0.192724 0.530847 B\n0.807276 0.338123 0.807862 B\n0.307276 0.499414 0.469153 B\n0.249414 0.280261 0.692138 B\n0.749414 0.057276 0.969153 B\n0.039470 0.574035 0.237374 Ru\n0.539470 0.302096 0.465435 Ru\n0.824035 0.789470 0.737374 Ru\n0.324035 0.586661 0.034565 Ru\n0.710530 0.675965 0.262626 Ru\n0.210530 0.947904 0.034565 Ru\n0.925965 0.460530 0.762626 Ru\n0.425965 0.663339 0.465435 Ru\n0.836661 0.074035 0.534565 Ru\n0.336661 0.802096 0.762626 Ru\n0.552096 0.289470 0.965435 Ru\n0.052096 0.086661 0.262626 Ru\n0.913339 0.175965 0.965435 Ru\n0.413339 0.447904 0.737374 Ru\n0.197904 0.960530 0.534565 Ru\n0.697904 0.163339 0.237374 Ru\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Eu",
"B",
"Ru"
],
"chemical_system": "B-Eu-Ru",
"density": 9.29101768136122,
"density_atomic": 0.08399940394157626,
"volume": 428.5744697074151,
"volume_molar": 7.169266063112249,
"formula_full": "Eu4 B16 Ru16",
"formula_reduced": "Eu(BRu)4",
"formula_anonymous": "AB4C4",
"energy": -309.08429650999994,
"energy_per_atom": -8.585674903055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.08429650999994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.7519236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.476000Z",
"spacegroup": 142
},
{
"id": "mp-1188524",
"created_at": "2022-09-04T14:40:36.873555Z",
"structure_string": "Eu1 P12 Ru4\n1.0\n-4.052426 4.052426 4.052426\n4.052426 -4.052426 4.052426\n4.052426 4.052426 -4.052426\nEu P Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.358822 0.215465 0.856643 P\n0.641178 0.784535 0.143357 P\n0.641178 0.497821 0.856643 P\n0.358822 0.502179 0.143357 P\n0.215465 0.856643 0.358822 P\n0.784535 0.143357 0.641178 P\n0.497821 0.856643 0.641178 P\n0.502179 0.143357 0.358822 P\n0.856643 0.358822 0.215465 P\n0.143357 0.641178 0.784535 P\n0.856643 0.641178 0.497821 P\n0.143357 0.358822 0.502179 P\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Eu",
"P",
"Ru"
],
"chemical_system": "Eu-P-Ru",
"density": 5.788401427451871,
"density_atomic": 0.06386216695014053,
"volume": 266.1982956712462,
"volume_molar": 9.429903568260844,
"formula_full": "Eu1 P12 Ru4",
"formula_reduced": "Eu(P3Ru)4",
"formula_anonymous": "AB4C12",
"energy": -122.98259489,
"energy_per_atom": -7.234270287647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.98259489,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6908728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.017000Z",
"spacegroup": 204
},
{
"id": "mp-606644",
"created_at": "2022-09-04T14:40:36.015489Z",
"structure_string": "Cu4 P40\n1.0\n7.247282 0.000000 0.000000\n1.202199 11.537461 0.000000\n1.338559 4.409531 11.013527\nCu P\n4 40\ndirect\n0.223690 0.824630 0.254742 Cu\n0.776310 0.175370 0.745258 Cu\n0.229938 0.119067 0.966443 Cu\n0.770062 0.880933 0.033557 Cu\n0.750090 0.095387 0.954699 P\n0.526416 0.095290 0.231338 P\n0.514223 0.573398 0.209476 P\n0.523526 0.361566 0.986496 P\n0.174719 0.125798 0.507351 P\n0.481460 0.146278 0.511550 P\n0.057909 0.546588 0.191031 P\n0.496333 0.373524 0.250620 P\n0.250545 0.202251 0.755679 P\n0.504872 0.349550 0.442509 P\n0.503667 0.626476 0.749380 P\n0.506106 0.112383 0.706139 P\n0.169696 0.630882 0.000253 P\n0.057769 0.318474 0.417549 P\n0.491558 0.159450 0.031520 P\n0.508442 0.840550 0.968480 P\n0.236378 0.610471 0.294880 P\n0.935997 0.170206 0.037284 P\n0.485777 0.426602 0.790524 P\n0.223651 0.435786 0.476894 P\n0.070148 0.100168 0.698671 P\n0.493894 0.887617 0.293861 P\n0.825281 0.874202 0.492649 P\n0.518540 0.853722 0.488450 P\n0.929852 0.899832 0.301329 P\n0.165008 0.895324 0.764376 P\n0.942091 0.453412 0.808969 P\n0.188647 0.355070 0.232171 P\n0.942231 0.681526 0.582451 P\n0.473584 0.904710 0.768662 P\n0.830304 0.369118 0.999747 P\n0.476474 0.638434 0.013504 P\n0.749455 0.797749 0.244321 P\n0.249910 0.904613 0.045301 P\n0.064003 0.829794 0.962716 P\n0.811353 0.644930 0.767829 P\n0.776349 0.564214 0.523106 P\n0.495128 0.650450 0.557491 P\n0.834992 0.104676 0.235624 P\n0.763622 0.389529 0.705120 P\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Cu",
"P"
],
"chemical_system": "Cu-P",
"density": 2.6923790005261363,
"density_atomic": 0.047779417319848236,
"volume": 920.8986310036432,
"volume_molar": 12.60404813998918,
"formula_full": "Cu4 P40",
"formula_reduced": "CuP10",
"formula_anonymous": "AB10",
"energy": -234.84254767,
"energy_per_atom": -5.337330628863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.84254767,
"band_gap": 0.8487,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.249000Z",
"spacegroup": 2
},
{
"id": "mp-2968",
"created_at": "2022-09-04T14:40:30.187668Z",
"structure_string": "Sr1 Mn2 Sb2\n1.0\n2.277258 -3.944326 0.000000\n2.277258 3.944326 0.000000\n0.000000 0.000000 7.895520\nSr Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.379825 Mn\n0.333333 0.666667 0.620175 Mn\n0.666667 0.333333 0.731808 Sb\n0.333333 0.666667 0.268192 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb-Sr",
"density": 5.163066985049941,
"density_atomic": 0.03525122648929264,
"volume": 141.83903648058094,
"volume_molar": 17.08349285897667,
"formula_full": "Sr1 Mn2 Sb2",
"formula_reduced": "Sr(MnSb)2",
"formula_anonymous": "AB2C2",
"energy": -29.6577653,
"energy_per_atom": -5.931553060000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.2737653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0054098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.634000Z",
"spacegroup": 164
}
]
}