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_gap_direct&page=16",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=14",
"results": [
{
"id": "mp-1192822",
"created_at": "2022-09-04T14:39:11.593419Z",
"structure_string": "Cs2 Cu2 Ag4 C8 N8\n1.0\n0.000000 -8.096689 0.000000\n-7.322909 0.000000 1.850729\n-0.015383 0.000000 -8.341831\nCs Cu Ag C N\n2 2 4 8 8\ndirect\n0.244809 0.500000 0.250000 Cs\n0.755191 0.500000 0.750000 Cs\n0.257656 0.500000 0.750000 Cu\n0.742344 0.500000 0.250000 Cu\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.441241 0.000000 0.250000 Ag\n0.558759 0.000000 0.750000 Ag\n0.079524 0.788707 0.596403 C\n0.079524 0.211293 0.903597 C\n0.920476 0.211293 0.403597 C\n0.920476 0.788707 0.096403 C\n0.417784 0.790010 0.040812 C\n0.417784 0.209990 0.459188 C\n0.582216 0.209990 0.959188 C\n0.582216 0.790010 0.540812 C\n0.130976 0.669319 0.650418 N\n0.130976 0.330681 0.849582 N\n0.869024 0.330681 0.349582 N\n0.869024 0.669319 0.150418 N\n0.384770 0.670348 0.926370 N\n0.384770 0.329652 0.573630 N\n0.615230 0.329652 0.073630 N\n0.615230 0.670348 0.426370 N\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Cs",
"Cu",
"Ag",
"C",
"N"
],
"chemical_system": "Ag-C-Cs-Cu-N",
"density": 3.4648990465674108,
"density_atomic": 0.048501637409092,
"volume": 494.82865490848394,
"volume_molar": 12.416365883084813,
"formula_full": "Cs2 Cu2 Ag4 C8 N8",
"formula_reduced": "CsCuAg2(CN)4",
"formula_anonymous": "ABC2D4E4",
"energy": -160.19203412000002,
"energy_per_atom": -6.674668088333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.30403412,
"band_gap": 2.2889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.228000Z",
"spacegroup": 13
},
{
"id": "mp-976982",
"created_at": "2022-09-04T14:39:11.605964Z",
"structure_string": "Li4 Mg2\n1.0\n1.594923 -7.614148 0.000000\n1.594923 7.614148 0.000000\n0.000000 0.000000 5.009274\nLi Mg\n4 2\ndirect\n0.600757 0.399243 0.750000 Li\n0.263156 0.736844 0.750000 Li\n0.399243 0.600757 0.250000 Li\n0.736844 0.263156 0.250000 Li\n0.932082 0.067918 0.750000 Mg\n0.067918 0.932082 0.250000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.0423865906742342,
"density_atomic": 0.0493157261178889,
"volume": 121.66504424282515,
"volume_molar": 12.211400366698678,
"formula_full": "Li4 Mg2",
"formula_reduced": "Li2Mg",
"formula_anonymous": "AB2",
"energy": -10.99260854,
"energy_per_atom": -1.8321014233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.99260854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.921000Z",
"spacegroup": 63
},
{
"id": "mp-776632",
"created_at": "2022-09-04T14:39:11.638967Z",
"structure_string": "Li4 Mn16 P24 O84\n1.0\n-7.669394 0.000000 0.027542\n-0.033501 0.000000 9.610728\n0.000000 22.184029 0.000000\nLi Mn P O\n4 16 24 84\ndirect\n0.970062 0.776084 0.611389 Li\n0.529936 0.723914 0.111388 Li\n0.470062 0.276084 0.888611 Li\n0.029936 0.223914 0.388612 Li\n0.940786 0.775731 0.255602 Mn\n0.559214 0.724269 0.755602 Mn\n0.440786 0.275731 0.244398 Mn\n0.059214 0.224269 0.744398 Mn\n0.960162 0.709801 0.760122 Mn\n0.967136 0.269748 0.512356 Mn\n0.532864 0.230252 0.012356 Mn\n0.539838 0.790199 0.260122 Mn\n0.460162 0.209801 0.739878 Mn\n0.467136 0.769748 0.987644 Mn\n0.032864 0.730252 0.487644 Mn\n0.039838 0.290199 0.239878 Mn\n0.941238 0.244477 0.994652 Mn\n0.558762 0.255523 0.494652 Mn\n0.441238 0.744477 0.505348 Mn\n0.058762 0.755523 0.005348 Mn\n0.762193 0.997127 0.684961 P\n0.771012 0.834247 0.884729 P\n0.757120 0.158832 0.854542 P\n0.756572 0.445560 0.699654 P\n0.738366 0.967172 0.546488 P\n0.732199 0.531497 0.562987 P\n0.767801 0.968503 0.062987 P\n0.761634 0.532828 0.046488 P\n0.743428 0.054440 0.199654 P\n0.742880 0.341168 0.354542 P\n0.728988 0.665753 0.384729 P\n0.737807 0.502873 0.184961 P\n0.262193 0.497127 0.815039 P\n0.271012 0.334247 0.615271 P\n0.257120 0.658832 0.645458 P\n0.256572 0.945560 0.800346 P\n0.238366 0.467172 0.953512 P\n0.232199 0.031497 0.937013 P\n0.267801 0.468503 0.437013 P\n0.261634 0.032828 0.453512 P\n0.243428 0.554440 0.300346 P\n0.242880 0.841168 0.145458 P\n0.228988 0.165753 0.115271 P\n0.237807 0.002873 0.315039 P\n0.942326 0.597900 0.043902 O\n0.934197 0.378565 0.708044 O\n0.920302 0.799886 0.926370 O\n0.894334 0.619642 0.557133 O\n0.917455 0.207831 0.821664 O\n0.925712 0.074542 0.704478 O\n0.939720 0.892263 0.053411 O\n0.918053 0.321618 0.318145 O\n0.911142 0.689396 0.409274 O\n0.907761 0.424761 0.184583 O\n0.900441 0.132565 0.220298 O\n0.880702 0.895591 0.511716 O\n0.811059 0.950863 0.615490 O\n0.784342 0.995409 0.865400 O\n0.783245 0.750071 0.824202 O\n0.773749 0.023757 0.130578 O\n0.776557 0.265464 0.414529 O\n0.751079 0.853129 0.716365 O\n0.757134 0.589275 0.732668 O\n0.768442 0.373457 0.033195 O\n0.756332 0.100945 0.023163 O\n0.743668 0.399055 0.523163 O\n0.731558 0.126543 0.533195 O\n0.742866 0.910725 0.232668 O\n0.748921 0.646871 0.216365 O\n0.723443 0.234536 0.914529 O\n0.726251 0.476243 0.630578 O\n0.716755 0.749929 0.324202 O\n0.715658 0.504591 0.365400 O\n0.688941 0.549137 0.115490 O\n0.619298 0.604409 0.011716 O\n0.599559 0.367435 0.720298 O\n0.592239 0.075239 0.684583 O\n0.588858 0.810604 0.909274 O\n0.581947 0.178382 0.818145 O\n0.560280 0.607737 0.553411 O\n0.574288 0.425458 0.204478 O\n0.582545 0.292169 0.321664 O\n0.605666 0.880358 0.057133 O\n0.579698 0.700114 0.426370 O\n0.565803 0.121435 0.208044 O\n0.557674 0.902100 0.543902 O\n0.442326 0.097900 0.456098 O\n0.434197 0.878565 0.791956 O\n0.420302 0.299886 0.573630 O\n0.394334 0.119642 0.942867 O\n0.417455 0.707831 0.678336 O\n0.425712 0.574542 0.795522 O\n0.439720 0.392263 0.446589 O\n0.418053 0.821618 0.181855 O\n0.411142 0.189396 0.090726 O\n0.407761 0.924761 0.315417 O\n0.400441 0.632565 0.279702 O\n0.380702 0.395591 0.988284 O\n0.311059 0.450863 0.884510 O\n0.284342 0.495409 0.634600 O\n0.283245 0.250071 0.675798 O\n0.273749 0.523757 0.369422 O\n0.276557 0.765464 0.085471 O\n0.251079 0.353129 0.783635 O\n0.257134 0.089275 0.767332 O\n0.268442 0.873457 0.466805 O\n0.256332 0.600945 0.476837 O\n0.243668 0.899055 0.976837 O\n0.231558 0.626543 0.966805 O\n0.242866 0.410725 0.267332 O\n0.248921 0.146871 0.283635 O\n0.223443 0.734536 0.585471 O\n0.226251 0.976243 0.869422 O\n0.216755 0.249929 0.175798 O\n0.215658 0.004591 0.134600 O\n0.188941 0.049137 0.384510 O\n0.119298 0.104409 0.488284 O\n0.099559 0.867435 0.779702 O\n0.092239 0.575239 0.815417 O\n0.088858 0.310604 0.590726 O\n0.081947 0.678382 0.681855 O\n0.060280 0.107737 0.946589 O\n0.074288 0.925458 0.295522 O\n0.082545 0.792169 0.178336 O\n0.105666 0.380358 0.442867 O\n0.079698 0.200114 0.073630 O\n0.065803 0.621435 0.291956 O\n0.057674 0.402100 0.956098 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.040618987932517,
"density_atomic": 0.07828123098241328,
"volume": 1635.1301377562213,
"volume_molar": 7.692956133192308,
"formula_full": "Li4 Mn16 P24 O84",
"formula_reduced": "LiMn4(P2O7)3",
"formula_anonymous": "AB4C6D21",
"energy": -1017.63772723,
"energy_per_atom": -7.950294743984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -933.24172723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.032000Z",
"spacegroup": 14
},
{
"id": "mp-978542",
"created_at": "2022-09-04T14:39:11.651243Z",
"structure_string": "Sm1 Er1 In2\n1.0\n0.000000 3.783218 3.783218\n3.783218 0.000000 3.783218\n3.783218 3.783218 0.000000\nSm Er In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Er",
"In"
],
"chemical_system": "Er-In-Sm",
"density": 8.391212860837145,
"density_atomic": 0.03693566254308995,
"volume": 108.29641935713249,
"volume_molar": 16.304407029316014,
"formula_full": "Sm1 Er1 In2",
"formula_reduced": "SmErIn2",
"formula_anonymous": "ABC2",
"energy": -16.62209947,
"energy_per_atom": -4.1555248675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.62209947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.517000Z",
"spacegroup": 225
},
{
"id": "mp-1210187",
"created_at": "2022-09-04T14:39:08.555917Z",
"structure_string": "Nd8 Ru4 O20\n1.0\n3.987929 0.000000 0.000000\n0.000000 10.652589 0.000000\n0.000000 0.000000 11.547037\nNd Ru O\n8 4 20\ndirect\n0.250000 0.601699 0.230761 Nd\n0.750000 0.398301 0.769239 Nd\n0.750000 0.898301 0.730761 Nd\n0.250000 0.101699 0.269239 Nd\n0.250000 0.632965 0.565676 Nd\n0.750000 0.367035 0.434324 Nd\n0.750000 0.867035 0.065676 Nd\n0.250000 0.132965 0.934324 Nd\n0.250000 0.688527 0.882303 Ru\n0.750000 0.311473 0.117697 Ru\n0.750000 0.811473 0.382303 Ru\n0.250000 0.188527 0.617697 Ru\n0.250000 0.988779 0.095311 O\n0.750000 0.011221 0.904689 O\n0.750000 0.511221 0.595311 O\n0.250000 0.488779 0.404689 O\n0.250000 0.720298 0.044450 O\n0.750000 0.279702 0.955550 O\n0.750000 0.779702 0.544450 O\n0.250000 0.220298 0.455550 O\n0.250000 0.774381 0.729374 O\n0.750000 0.225619 0.270626 O\n0.750000 0.725619 0.229374 O\n0.250000 0.274381 0.770626 O\n0.250000 0.532950 0.800249 O\n0.750000 0.467050 0.199751 O\n0.750000 0.967050 0.300249 O\n0.250000 0.032950 0.699751 O\n0.250000 0.764147 0.384389 O\n0.750000 0.235853 0.615611 O\n0.750000 0.735853 0.884389 O\n0.250000 0.264147 0.115611 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nd",
"Ru",
"O"
],
"chemical_system": "Nd-O-Ru",
"density": 6.357973481802871,
"density_atomic": 0.0652344239820525,
"volume": 490.5385538286341,
"volume_molar": 9.231538185508974,
"formula_full": "Nd8 Ru4 O20",
"formula_reduced": "Nd2RuO5",
"formula_anonymous": "AB2C5",
"energy": -264.52364375,
"energy_per_atom": -8.2663638671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.78364375,
"band_gap": 0.0182000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9972729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.446000Z",
"spacegroup": 62
},
{
"id": "mp-1037501",
"created_at": "2022-09-04T14:39:08.585989Z",
"structure_string": "Mg30 Nb1 Fe1 O32\n1.0\n8.536983 0.000000 0.000000\n0.000000 8.556472 0.000000\n0.000000 0.000000 8.556472\nMg Nb Fe O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.247778 0.247778 Mg\n0.000000 0.247778 0.752222 Mg\n0.000000 0.752222 0.247778 Mg\n0.000000 0.752222 0.752222 Mg\n0.500000 0.250052 0.250052 Mg\n0.500000 0.250052 0.749948 Mg\n0.500000 0.749948 0.250052 Mg\n0.500000 0.749948 0.749948 Mg\n0.249846 0.000000 0.250882 Mg\n0.249846 0.000000 0.749118 Mg\n0.251557 0.500000 0.248225 Mg\n0.251557 0.500000 0.751775 Mg\n0.750154 0.000000 0.250882 Mg\n0.750154 0.000000 0.749118 Mg\n0.748443 0.500000 0.248225 Mg\n0.748443 0.500000 0.751775 Mg\n0.249846 0.250882 0.000000 Mg\n0.251557 0.248225 0.500000 Mg\n0.249846 0.749118 0.000000 Mg\n0.251557 0.751775 0.500000 Mg\n0.750154 0.250882 0.000000 Mg\n0.748443 0.248225 0.500000 Mg\n0.750154 0.749118 0.000000 Mg\n0.748443 0.751775 0.500000 Mg\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.251924 0.000000 0.000000 O\n0.251970 0.000000 0.500000 O\n0.251970 0.500000 0.000000 O\n0.262273 0.500000 0.500000 O\n0.748076 0.000000 0.000000 O\n0.748030 0.000000 0.500000 O\n0.748030 0.500000 0.000000 O\n0.737727 0.500000 0.500000 O\n0.249726 0.250036 0.250036 O\n0.249726 0.250036 0.749964 O\n0.249726 0.749964 0.250036 O\n0.249726 0.749964 0.749964 O\n0.750274 0.250036 0.250036 O\n0.750274 0.250036 0.749964 O\n0.750274 0.749964 0.250036 O\n0.750274 0.749964 0.749964 O\n0.000000 0.000000 0.254698 O\n0.000000 0.000000 0.745302 O\n0.000000 0.500000 0.238599 O\n0.000000 0.500000 0.761401 O\n0.500000 0.000000 0.249707 O\n0.500000 0.000000 0.750293 O\n0.500000 0.500000 0.248733 O\n0.500000 0.500000 0.751267 O\n0.000000 0.254698 0.000000 O\n0.000000 0.238599 0.500000 O\n0.000000 0.745302 0.000000 O\n0.000000 0.761401 0.500000 O\n0.500000 0.249707 0.000000 O\n0.500000 0.248733 0.500000 O\n0.500000 0.750293 0.000000 O\n0.500000 0.751267 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-Nb-O",
"density": 3.6926079520533306,
"density_atomic": 0.1023967305957183,
"volume": 625.0199554972525,
"volume_molar": 5.881184609083422,
"formula_full": "Mg30 Nb1 Fe1 O32",
"formula_reduced": "Mg30NbFeO32",
"formula_anonymous": "ABC30D32",
"energy": -412.44751158,
"energy_per_atom": -6.4444923684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.20751158,
"band_gap": 0.3181000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.917000Z",
"spacegroup": 123
},
{
"id": "mp-770954",
"created_at": "2022-09-04T14:39:08.626334Z",
"structure_string": "Li4 Nb2 V3 Cr3 O16\n1.0\n3.002132 5.218525 0.000000\n-3.002132 5.218525 0.000000\n0.000000 0.087820 9.683476\nLi Nb V Cr O\n4 2 3 3 16\ndirect\n0.666513 0.666513 0.098906 Li\n0.000548 0.000548 0.007863 Li\n0.001254 0.001254 0.508036 Li\n0.332462 0.332462 0.602271 Li\n0.665872 0.665872 0.506939 Nb\n0.331161 0.331161 0.005426 Nb\n0.828708 0.828708 0.782296 V\n0.171770 0.656855 0.283869 V\n0.656855 0.171770 0.283869 V\n0.340905 0.828753 0.785313 Cr\n0.828753 0.340905 0.785313 Cr\n0.169414 0.169414 0.285288 Cr\n0.335581 0.832473 0.406606 O\n0.519604 0.519604 0.660739 O\n0.667324 0.667324 0.891230 O\n0.999269 0.999269 0.694735 O\n0.999619 0.999619 0.195327 O\n0.832473 0.335581 0.406606 O\n0.516023 0.959142 0.656474 O\n0.959142 0.516023 0.656474 O\n0.166211 0.166211 0.904580 O\n0.832182 0.832182 0.408650 O\n0.040446 0.476588 0.157301 O\n0.476588 0.040446 0.157301 O\n0.332741 0.332741 0.391985 O\n0.170325 0.663880 0.907404 O\n0.479708 0.479708 0.154556 O\n0.663880 0.170325 0.907404 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O-V",
"density": 4.259924630885123,
"density_atomic": 0.09228246849588818,
"volume": 303.4162442376321,
"volume_molar": 6.525769041676997,
"formula_full": "Li4 Nb2 V3 Cr3 O16",
"formula_reduced": "Li4Nb2V3Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -236.13930603,
"energy_per_atom": -8.43354664392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.05030603,
"band_gap": 1.1347999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.000031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.272000Z",
"spacegroup": 8
},
{
"id": "mp-1191491",
"created_at": "2022-09-04T14:39:08.628871Z",
"structure_string": "La8 Ni2 S14\n1.0\n4.966573 -8.602357 0.000000\n4.966573 8.602357 0.000000\n0.000000 0.000000 7.065825\nLa Ni S\n8 2 14\ndirect\n0.628515 0.849963 0.276290 La\n0.150037 0.778552 0.276290 La\n0.221448 0.371485 0.276290 La\n0.371485 0.150037 0.776290 La\n0.849963 0.221448 0.776290 La\n0.778552 0.628515 0.776290 La\n0.333333 0.666667 0.812631 La\n0.666667 0.333333 0.312631 La\n0.000000 0.000000 0.496030 Ni\n0.000000 0.000000 0.996030 Ni\n0.774128 0.904121 0.662612 S\n0.095879 0.870007 0.662612 S\n0.129993 0.225872 0.662612 S\n0.225872 0.095879 0.162612 S\n0.904121 0.129993 0.162612 S\n0.870007 0.774128 0.162612 S\n0.489899 0.563790 0.033213 S\n0.436210 0.926109 0.033213 S\n0.073891 0.510101 0.033213 S\n0.510101 0.436210 0.533213 S\n0.563790 0.073891 0.533213 S\n0.926109 0.489899 0.533213 S\n0.333333 0.666667 0.428674 S\n0.666667 0.333333 0.928674 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Ni",
"S"
],
"chemical_system": "La-Ni-S",
"density": 4.6137596767618305,
"density_atomic": 0.039750636204049075,
"volume": 603.7639215836076,
"volume_molar": 15.149797173275363,
"formula_full": "La8 Ni2 S14",
"formula_reduced": "La4NiS7",
"formula_anonymous": "AB4C7",
"energy": -157.64557366,
"energy_per_atom": -6.568565569166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.60357366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.606000Z",
"spacegroup": 173
},
{
"id": "mp-1022058",
"created_at": "2022-09-04T14:39:08.655048Z",
"structure_string": "Mg12 Cu2 Bi2\n1.0\n5.021314 0.000000 0.000000\n0.000000 6.204715 0.000000\n0.000000 0.000000 11.468683\nMg Cu Bi\n12 2 2\ndirect\n0.000000 0.755692 0.073401 Mg\n0.000000 0.244308 0.073401 Mg\n0.000000 0.000000 0.326441 Mg\n0.500000 0.259292 0.407991 Mg\n0.500000 0.740708 0.407991 Mg\n0.500000 0.000000 0.167781 Mg\n0.000000 0.255692 0.573401 Mg\n0.000000 0.744308 0.573401 Mg\n0.000000 0.500000 0.826441 Mg\n0.500000 0.759292 0.907991 Mg\n0.500000 0.240708 0.907991 Mg\n0.500000 0.500000 0.667781 Mg\n0.000000 0.500000 0.380264 Cu\n0.000000 0.000000 0.880264 Cu\n0.500000 0.500000 0.162730 Bi\n0.500000 0.000000 0.662730 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"Bi"
],
"chemical_system": "Bi-Cu-Mg",
"density": 3.88841619664267,
"density_atomic": 0.0447782602159083,
"volume": 357.31624951153657,
"volume_molar": 13.448804689960966,
"formula_full": "Mg12 Cu2 Bi2",
"formula_reduced": "Mg6CuBi",
"formula_anonymous": "ABC6",
"energy": -35.1382633,
"energy_per_atom": -2.19614145625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.1382633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.492000Z",
"spacegroup": 38
},
{
"id": "mp-1100436",
"created_at": "2022-09-04T14:39:08.676981Z",
"structure_string": "Li1 In1 Si1\n1.0\n0.000000 3.052765 3.052765\n3.052765 0.000000 3.052765\n3.052765 3.052765 0.000000\nLi In Si\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"In",
"Si"
],
"chemical_system": "In-Li-Si",
"density": 4.373003119401646,
"density_atomic": 0.05272433824008867,
"volume": 56.89971842489559,
"volume_molar": 11.421937118636224,
"formula_full": "Li1 In1 Si1",
"formula_reduced": "LiInSi",
"formula_anonymous": "ABC",
"energy": -9.58250671,
"energy_per_atom": -3.1941689033333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.65350671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.127000Z",
"spacegroup": 216
},
{
"id": "mp-1078671",
"created_at": "2022-09-04T14:39:08.699283Z",
"structure_string": "Sr2 Ca1 W1 O6\n1.0\n-2.917246 2.917246 4.224342\n2.917246 -2.917246 4.224342\n2.917246 2.917246 -4.224342\nSr Ca W O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 W\n0.837938 0.706463 0.544401 O\n0.162062 0.293537 0.455599 O\n0.706463 0.162062 0.868525 O\n0.293537 0.837938 0.131475 O\n0.231405 0.231405 0.000000 O\n0.768595 0.768595 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-Sr-W",
"density": 5.717742218579051,
"density_atomic": 0.06954002323634216,
"volume": 143.80208022096147,
"volume_molar": 8.659963686714418,
"formula_full": "Sr2 Ca1 W1 O6",
"formula_reduced": "Sr2CaWO6",
"formula_anonymous": "ABC2D6",
"energy": -78.31987633,
"energy_per_atom": -7.831987633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.75987633,
"band_gap": 3.4605,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.307000Z",
"spacegroup": 87
},
{
"id": "mp-1106390",
"created_at": "2022-09-04T14:39:08.676025Z",
"structure_string": "C4 S4 N8\n1.0\n0.000000 0.000000 7.010137\n8.472294 0.000000 0.000000\n0.000000 4.915742 0.000000\nC S N\n4 4 8\ndirect\n0.025051 0.617755 0.000000 C\n0.974949 0.117755 0.000000 C\n0.483377 0.355798 0.500000 C\n0.516623 0.855798 0.500000 C\n0.625560 0.380670 0.000000 S\n0.374440 0.880670 0.000000 S\n0.879159 0.611650 0.500000 S\n0.120841 0.111650 0.500000 S\n0.037998 0.618131 0.248035 N\n0.037998 0.618131 0.751965 N\n0.962002 0.118131 0.751965 N\n0.962002 0.118131 0.248035 N\n0.469789 0.354032 0.252166 N\n0.469789 0.354032 0.747834 N\n0.530211 0.854032 0.747834 N\n0.530211 0.854032 0.252166 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"C",
"S",
"N"
],
"chemical_system": "C-N-S",
"density": 1.6400688790686873,
"density_atomic": 0.05480287948807927,
"volume": 291.9554620023264,
"volume_molar": 10.988730548930256,
"formula_full": "C4 S4 N8",
"formula_reduced": "CSN2",
"formula_anonymous": "ABC2",
"energy": -111.72393231,
"energy_per_atom": -6.982745769375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.83593231,
"band_gap": 0.7470999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.289000Z",
"spacegroup": 26
}
]
}