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=formula_full&page=86",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=84",
"results": [
{
"id": "mp-569467",
"created_at": "2022-09-04T14:41:32.835040Z",
"structure_string": "Ag80 Te32 Cl16\n1.0\n7.792915 0.000000 0.000000\n0.000000 19.718659 0.000000\n0.000000 0.011022 19.899007\nAg Te Cl\n80 32 16\ndirect\n0.009913 0.867902 0.736774 Ag\n0.124538 0.987976 0.089216 Ag\n0.755624 0.204880 0.591797 Ag\n0.255624 0.795120 0.908203 Ag\n0.108287 0.932261 0.499908 Ag\n0.875462 0.012024 0.910784 Ag\n0.857779 0.437191 0.682130 Ag\n0.787245 0.718553 0.077266 Ag\n0.949979 0.833982 0.594969 Ag\n0.114763 0.834003 0.234495 Ag\n0.991322 0.385783 0.236681 Ag\n0.355305 0.067886 0.313485 Ag\n0.090167 0.259001 0.169825 Ag\n0.409833 0.259001 0.669825 Ag\n0.642221 0.437191 0.182130 Ag\n0.490087 0.867902 0.236774 Ag\n0.579521 0.310413 0.521671 Ag\n0.979378 0.491549 0.129744 Ag\n0.255421 0.181323 0.530494 Ag\n0.563646 0.283765 0.988317 Ag\n0.436354 0.716235 0.011683 Ag\n0.990087 0.132098 0.263226 Ag\n0.357779 0.562809 0.817870 Ag\n0.744376 0.204880 0.091797 Ag\n0.550021 0.833982 0.094969 Ag\n0.015682 0.019393 0.367884 Ag\n0.479378 0.508451 0.370256 Ag\n0.491322 0.614217 0.263319 Ag\n0.628521 0.659342 0.764833 Ag\n0.287245 0.281447 0.422734 Ag\n0.385237 0.834003 0.734495 Ag\n0.111723 0.498456 0.581395 Ag\n0.644695 0.932114 0.686515 Ag\n0.755421 0.818677 0.969506 Ag\n0.611723 0.501544 0.918605 Ag\n0.244579 0.181323 0.030494 Ag\n0.920479 0.310413 0.021671 Ag\n0.891713 0.067739 0.500092 Ag\n0.984318 0.980607 0.632116 Ag\n0.375462 0.987976 0.589216 Ag\n0.020622 0.508451 0.870256 Ag\n0.909833 0.740999 0.830175 Ag\n0.212755 0.281447 0.922734 Ag\n0.744579 0.818677 0.469506 Ag\n0.520622 0.491549 0.629744 Ag\n0.624538 0.012024 0.410784 Ag\n0.388277 0.498456 0.081395 Ag\n0.888277 0.501544 0.418605 Ag\n0.888417 0.561625 0.999599 Ag\n0.508678 0.385783 0.736681 Ag\n0.371479 0.340658 0.235167 Ag\n0.063646 0.716235 0.511683 Ag\n0.712755 0.718553 0.577266 Ag\n0.515682 0.980607 0.132116 Ag\n0.590167 0.740999 0.330175 Ag\n0.614763 0.165997 0.265505 Ag\n0.128521 0.340658 0.735167 Ag\n0.391713 0.932261 0.999908 Ag\n0.808696 0.266987 0.341230 Ag\n0.936354 0.283765 0.488317 Ag\n0.079521 0.689587 0.978329 Ag\n0.050021 0.166018 0.405031 Ag\n0.611583 0.561625 0.499599 Ag\n0.871479 0.659342 0.264833 Ag\n0.885237 0.165997 0.765505 Ag\n0.191304 0.733013 0.658770 Ag\n0.484318 0.019393 0.867884 Ag\n0.509913 0.132098 0.763226 Ag\n0.388417 0.438375 0.500401 Ag\n0.142221 0.562809 0.317870 Ag\n0.855305 0.932114 0.186515 Ag\n0.691304 0.266987 0.841230 Ag\n0.144695 0.067886 0.813485 Ag\n0.008678 0.614217 0.763319 Ag\n0.111583 0.438375 0.000401 Ag\n0.608287 0.067739 0.000092 Ag\n0.244376 0.795120 0.408203 Ag\n0.308696 0.733013 0.158770 Ag\n0.449979 0.166018 0.905031 Ag\n0.420479 0.689587 0.478329 Ag\n0.728775 0.436795 0.041570 Te\n0.731976 0.525710 0.785857 Te\n0.716284 0.945789 0.540223 Te\n0.762508 0.033089 0.778952 Te\n0.773793 0.678223 0.437949 Te\n0.770997 0.291853 0.704481 Te\n0.262508 0.966911 0.721048 Te\n0.227467 0.212654 0.795528 Te\n0.231976 0.474290 0.714143 Te\n0.727467 0.787346 0.704472 Te\n0.195863 0.815277 0.050286 Te\n0.771225 0.436795 0.541570 Te\n0.772533 0.787346 0.204472 Te\n0.768024 0.525710 0.285857 Te\n0.726207 0.678223 0.937949 Te\n0.729003 0.291853 0.204481 Te\n0.272533 0.212654 0.295529 Te\n0.268024 0.474290 0.214143 Te\n0.304137 0.815277 0.550286 Te\n0.271225 0.563205 0.958430 Te\n0.737492 0.033089 0.278952 Te\n0.226207 0.321777 0.562051 Te\n0.237492 0.966911 0.221048 Te\n0.229003 0.708147 0.295519 Te\n0.216284 0.054211 0.959777 Te\n0.804137 0.184723 0.949714 Te\n0.270997 0.708147 0.795519 Te\n0.273793 0.321777 0.062051 Te\n0.695863 0.184723 0.449714 Te\n0.283716 0.054211 0.459777 Te\n0.783716 0.945789 0.040223 Te\n0.228775 0.563205 0.458430 Te\n0.986293 0.369967 0.872382 Cl\n0.986607 0.876831 0.874771 Cl\n0.011867 0.374563 0.376922 Cl\n0.513190 0.878666 0.879222 Cl\n0.486607 0.123169 0.625229 Cl\n0.488133 0.374563 0.876922 Cl\n0.511867 0.625437 0.123078 Cl\n0.486810 0.121334 0.120778 Cl\n0.013707 0.630033 0.127618 Cl\n0.986810 0.878666 0.379222 Cl\n0.513707 0.369967 0.372382 Cl\n0.988133 0.625437 0.623078 Cl\n0.486293 0.630033 0.627618 Cl\n0.013393 0.123169 0.125229 Cl\n0.513393 0.876831 0.374771 Cl\n0.013190 0.121334 0.620778 Cl\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Cl"
],
"chemical_system": "Ag-Cl-Te",
"density": 7.211661144323821,
"density_atomic": 0.041860195172060605,
"volume": 3057.797496496935,
"volume_molar": 14.386317921468867,
"formula_full": "Ag80 Te32 Cl16",
"formula_reduced": "Ag5Te2Cl",
"formula_anonymous": "AB2C5",
"energy": -402.72653233,
"energy_per_atom": -3.146301033828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.39853233,
"band_gap": 0.2316000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0540876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.249000Z",
"spacegroup": 14
},
{
"id": "mp-733466",
"created_at": "2022-09-04T14:41:54.473331Z",
"structure_string": "Ag8 As12 S24 N4\n1.0\n7.288432 0.000000 0.000000\n0.000000 9.754567 0.000000\n0.000000 9.338896 16.895200\nAg As S N\n8 12 24 4\ndirect\n0.980698 0.158182 0.000958 Ag\n0.519302 0.158182 0.500958 Ag\n0.019302 0.841818 0.999042 Ag\n0.480698 0.841818 0.499042 Ag\n0.464709 0.124947 0.899833 Ag\n0.035291 0.124947 0.399833 Ag\n0.535291 0.875053 0.100167 Ag\n0.964709 0.875053 0.600167 Ag\n0.400624 0.452602 0.915209 As\n0.099376 0.452602 0.415209 As\n0.599376 0.547398 0.084791 As\n0.900624 0.547398 0.584791 As\n0.383951 0.705775 0.720777 As\n0.116049 0.705775 0.220777 As\n0.616049 0.294225 0.279223 As\n0.883951 0.294225 0.779223 As\n0.346210 0.832371 0.852441 As\n0.153790 0.832371 0.352441 As\n0.653790 0.167629 0.147559 As\n0.846210 0.167629 0.647559 As\n0.312665 0.204149 0.002551 S\n0.187335 0.204149 0.502551 S\n0.687335 0.795851 0.997449 S\n0.812665 0.795851 0.497449 S\n0.251056 0.734788 0.609510 S\n0.248944 0.734788 0.109510 S\n0.748944 0.265212 0.390490 S\n0.751056 0.265212 0.890490 S\n0.195708 0.008379 0.872923 S\n0.304292 0.008379 0.372923 S\n0.804292 0.991621 0.127077 S\n0.695708 0.991621 0.627077 S\n0.242694 0.471243 0.808111 S\n0.257306 0.471243 0.308111 S\n0.757306 0.528757 0.191889 S\n0.742694 0.528757 0.691889 S\n0.195435 0.880942 0.735337 S\n0.304565 0.880942 0.235337 S\n0.804565 0.119058 0.264663 S\n0.695435 0.119058 0.764663 S\n0.212739 0.605866 0.949597 S\n0.287261 0.605866 0.449597 S\n0.787261 0.394134 0.050403 S\n0.712739 0.394134 0.550403 S\n0.692975 0.677196 0.335002 N\n0.807025 0.677196 0.835002 N\n0.307025 0.322804 0.664998 N\n0.192975 0.322804 0.164998 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ag",
"As",
"S",
"N"
],
"chemical_system": "Ag-As-N-S",
"density": 3.577168441202507,
"density_atomic": 0.03996094941584285,
"volume": 1201.1726623534626,
"volume_molar": 15.070064270326052,
"formula_full": "Ag8 As12 S24 N4",
"formula_reduced": "Ag2As3S6N",
"formula_anonymous": "AB2C3D6",
"energy": -206.10171954000003,
"energy_per_atom": -4.29378582375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.58571954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8587251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.809000Z",
"spacegroup": 14
},
{
"id": "mp-1215023",
"created_at": "2022-09-04T14:40:28.138235Z",
"structure_string": "Ag8 As4 O8\n1.0\n-5.422423 -5.464890 0.000000\n-5.422423 5.464890 0.000000\n5.422423 0.000000 -9.239170\nAg As O\n8 4 8\ndirect\n0.377270 0.186320 0.749815 Ag\n0.372545 0.563495 0.749815 Ag\n0.813680 0.622730 0.250185 Ag\n0.872730 0.563680 0.750185 Ag\n0.436505 0.627455 0.250185 Ag\n0.877455 0.186505 0.750185 Ag\n0.436320 0.127270 0.249815 Ag\n0.813495 0.122545 0.249815 Ag\n0.625000 0.875000 0.750000 As\n0.125000 0.875000 0.750000 As\n0.125000 0.375000 0.250000 As\n0.125000 0.875000 0.250000 As\n0.652541 0.662665 0.808186 O\n0.155645 0.145522 0.808186 O\n0.337335 0.347459 0.191814 O\n0.597459 0.087335 0.691814 O\n0.854478 0.844355 0.191814 O\n0.094355 0.604478 0.691814 O\n0.912665 0.402541 0.308186 O\n0.395522 0.905645 0.308186 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-O",
"density": 3.9139217526397356,
"density_atomic": 0.03652516811387167,
"volume": 547.5676371330463,
"volume_molar": 16.48764693217904,
"formula_full": "Ag8 As4 O8",
"formula_reduced": "Ag2AsO2",
"formula_anonymous": "AB2C2",
"energy": -84.05825965999998,
"energy_per_atom": -4.202912982999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.56225966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.045876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.551000Z",
"spacegroup": 70
},
{
"id": "mp-729516",
"created_at": "2022-09-04T14:40:09.549832Z",
"structure_string": "Ag8 As8 O28\n1.0\n13.762268 0.000000 0.000000\n0.000000 6.330317 0.000000\n0.000000 4.045036 7.057822\nAg As O\n8 8 28\ndirect\n0.241134 0.152155 0.434962 Ag\n0.258866 0.152155 0.934962 Ag\n0.758866 0.847845 0.565038 Ag\n0.741134 0.847845 0.065038 Ag\n0.979817 0.058032 0.676650 Ag\n0.520183 0.058032 0.176650 Ag\n0.020183 0.941968 0.323350 Ag\n0.479817 0.941968 0.823350 Ag\n0.197335 0.639415 0.947775 As\n0.302665 0.639415 0.447775 As\n0.802665 0.360585 0.052225 As\n0.697335 0.360585 0.552225 As\n0.002385 0.499936 0.182217 As\n0.497615 0.499936 0.682217 As\n0.997615 0.500064 0.817783 As\n0.502385 0.500064 0.317783 As\n0.958628 0.695104 0.932127 O\n0.541372 0.695104 0.432127 O\n0.041372 0.304896 0.067873 O\n0.458628 0.304896 0.567873 O\n0.959349 0.677561 0.276447 O\n0.540651 0.677561 0.776447 O\n0.040651 0.322439 0.723553 O\n0.459349 0.322439 0.223553 O\n0.045928 0.220402 0.397459 O\n0.454072 0.220402 0.897459 O\n0.954072 0.779598 0.602541 O\n0.545928 0.779598 0.102541 O\n0.126426 0.655444 0.121682 O\n0.373574 0.655444 0.621682 O\n0.873574 0.344556 0.878318 O\n0.626426 0.344556 0.378318 O\n0.125217 0.656415 0.763724 O\n0.374783 0.656415 0.263724 O\n0.874783 0.343585 0.236276 O\n0.625217 0.343585 0.736276 O\n0.263251 0.375915 0.060104 O\n0.236749 0.375915 0.560104 O\n0.736749 0.624085 0.939896 O\n0.763251 0.624085 0.439896 O\n0.267029 0.898600 0.835811 O\n0.232971 0.898600 0.335811 O\n0.732971 0.101400 0.164189 O\n0.767029 0.101400 0.664189 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-O",
"density": 5.158992142424909,
"density_atomic": 0.07155936959769826,
"volume": 614.8740583848754,
"volume_molar": 8.415586657423132,
"formula_full": "Ag8 As8 O28",
"formula_reduced": "Ag2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -247.8669934,
"energy_per_atom": -5.63334075909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.6309934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3735908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.282000Z",
"spacegroup": 14
},
{
"id": "mp-851575",
"created_at": "2022-09-04T14:42:24.720770Z",
"structure_string": "Ag8 B32 O52\n1.0\n7.898226 0.000000 0.000000\n0.001662 10.663953 0.000000\n0.001414 2.044047 11.864162\nAg B O\n8 32 52\ndirect\n0.915400 0.463992 0.862624 Ag\n0.914837 0.963908 0.637463 Ag\n0.617284 0.311647 0.609173 Ag\n0.610084 0.802107 0.928845 Ag\n0.389666 0.197690 0.072536 Ag\n0.389789 0.697689 0.428460 Ag\n0.085241 0.036165 0.362524 Ag\n0.085151 0.536153 0.137650 Ag\n0.995801 0.278254 0.340823 B\n0.995720 0.778279 0.159058 B\n0.862232 0.237359 0.585907 B\n0.875314 0.434727 0.405242 B\n0.862089 0.737718 0.914006 B\n0.760700 0.110808 0.081759 B\n0.875336 0.934746 0.094755 B\n0.703065 0.041794 0.510347 B\n0.760768 0.611001 0.418480 B\n0.672861 0.304967 0.051030 B\n0.703274 0.541761 0.989753 B\n0.602711 0.102225 0.893132 B\n0.672787 0.805024 0.449691 B\n0.602815 0.603585 0.606902 B\n0.558450 0.451778 0.186424 B\n0.441557 0.048175 0.685789 B\n0.558539 0.952067 0.313985 B\n0.441453 0.547991 0.814020 B\n0.397236 0.396675 0.393171 B\n0.327440 0.195590 0.549659 B\n0.397194 0.897079 0.107022 B\n0.296718 0.458381 0.010631 B\n0.327201 0.695370 0.949898 B\n0.239466 0.389258 0.581503 B\n0.296745 0.958511 0.489398 B\n0.124704 0.065268 0.905226 B\n0.239346 0.889303 0.918486 B\n0.137961 0.262328 0.085929 B\n0.124692 0.565212 0.594711 B\n0.138006 0.762379 0.414070 B\n0.004358 0.221723 0.841000 B\n0.004295 0.721787 0.659050 B\n0.941765 0.199604 0.463120 O\n0.963381 0.397535 0.311699 O\n0.915859 0.255751 0.755811 O\n0.846362 0.050551 0.140211 O\n0.941638 0.699663 0.036763 O\n0.963470 0.897595 0.188151 O\n0.915785 0.755727 0.744220 O\n0.829297 0.361942 0.536703 O\n0.846279 0.550404 0.359715 O\n0.756812 0.144960 0.598263 O\n0.755637 0.233312 0.121898 O\n0.828807 0.861862 0.963696 O\n0.677425 0.039790 0.980140 O\n0.733764 0.423844 0.972522 O\n0.756430 0.645144 0.902196 O\n0.755562 0.733283 0.378038 O\n0.611697 0.055370 0.407368 O\n0.677690 0.540505 0.520819 O\n0.733865 0.924062 0.526908 O\n0.602341 0.228841 0.915841 O\n0.592122 0.336162 0.179517 O\n0.611874 0.555394 0.092944 O\n0.529919 0.024283 0.787616 O\n0.601888 0.729492 0.583740 O\n0.592320 0.836300 0.319455 O\n0.530229 0.524743 0.712606 O\n0.470091 0.475238 0.287835 O\n0.407705 0.163741 0.680531 O\n0.397188 0.270572 0.415605 O\n0.470048 0.975415 0.212282 O\n0.388398 0.444658 0.907566 O\n0.407660 0.663643 0.819535 O\n0.397949 0.770871 0.083606 O\n0.266026 0.076054 0.473128 O\n0.322747 0.460188 0.480054 O\n0.388387 0.944732 0.592317 O\n0.244467 0.266877 0.621975 O\n0.243563 0.354854 0.097624 O\n0.266087 0.576140 0.026925 O\n0.322481 0.960057 0.020318 O\n0.171123 0.138114 0.036291 O\n0.244425 0.766764 0.878116 O\n0.243604 0.854757 0.402230 O\n0.153635 0.449557 0.640217 O\n0.171104 0.638110 0.463623 O\n0.084200 0.244295 0.255729 O\n0.036516 0.102404 0.811828 O\n0.058296 0.300337 0.963258 O\n0.153647 0.949472 0.859762 O\n0.084183 0.744246 0.244231 O\n0.036529 0.602442 0.688149 O\n0.058312 0.800337 0.536755 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-O",
"density": 3.3913985190782046,
"density_atomic": 0.0920667855633579,
"volume": 999.27459655565,
"volume_molar": 6.541056824293842,
"formula_full": "Ag8 B32 O52",
"formula_reduced": "Ag2B8O13",
"formula_anonymous": "A2B8C13",
"energy": -611.00414264,
"energy_per_atom": -6.64134937652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.28014264,
"band_gap": 0.4140999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.585000Z",
"spacegroup": 1
},
{
"id": "mp-1247866",
"created_at": "2022-09-04T14:40:41.354879Z",
"structure_string": "Ag8 B32 O52\n1.0\n8.481365 0.000000 0.000000\n0.000000 10.539706 -2.038900\n0.000000 -0.029568 11.589333\nAg B O\n8 32 52\ndirect\n0.124464 0.814975 0.618486 Ag\n0.133171 0.461766 0.925060 Ag\n0.368108 0.961162 0.925947 Ag\n0.413797 0.305650 0.614773 Ag\n0.624464 0.685025 0.381514 Ag\n0.633171 0.038234 0.074940 Ag\n0.868108 0.538838 0.074053 Ag\n0.913797 0.194350 0.385227 Ag\n0.004096 0.540469 0.709758 B\n0.041555 0.697829 0.327788 B\n0.072346 0.891848 0.242882 B\n0.077519 0.740847 0.872049 B\n0.094236 0.065658 0.124542 B\n0.114332 0.106442 0.599965 B\n0.169703 0.219436 0.004312 B\n0.179137 0.552762 0.439933 B\n0.320446 0.052539 0.439721 B\n0.330549 0.719718 0.004727 B\n0.385876 0.604747 0.599485 B\n0.406259 0.566387 0.125301 B\n0.422963 0.241273 0.872626 B\n0.429127 0.391465 0.241917 B\n0.456361 0.197738 0.327625 B\n0.496423 0.040678 0.710251 B\n0.504096 0.959531 0.290242 B\n0.541555 0.802171 0.672212 B\n0.572346 0.608152 0.757118 B\n0.577519 0.759153 0.127951 B\n0.594236 0.434342 0.875458 B\n0.614332 0.393558 0.400035 B\n0.669703 0.280564 0.995688 B\n0.679137 0.947238 0.560067 B\n0.820446 0.447461 0.560279 B\n0.830549 0.780282 0.995273 B\n0.885876 0.895253 0.400515 B\n0.906259 0.933613 0.874699 B\n0.922963 0.258727 0.127374 B\n0.929126 0.108535 0.758083 B\n0.956361 0.302262 0.672375 B\n0.996423 0.459322 0.289749 B\n0.036147 0.042013 0.676636 O\n0.022061 0.423133 0.739725 O\n0.040384 0.291003 0.044768 O\n0.034493 0.863073 0.834774 O\n0.085607 0.230330 0.599186 O\n0.096671 0.447304 0.382041 O\n0.088371 0.642580 0.765056 O\n0.111262 0.770839 0.246006 O\n0.134577 0.953560 0.158476 O\n0.159858 0.670575 0.414589 O\n0.193080 0.102154 0.039529 O\n0.217750 0.029492 0.526206 O\n0.265771 0.261133 0.926843 O\n0.234761 0.761035 0.926833 O\n0.283672 0.528559 0.524682 O\n0.306951 0.602775 0.040419 O\n0.335905 0.169943 0.412771 O\n0.365451 0.454128 0.158792 O\n0.388407 0.270911 0.245341 O\n0.412817 0.143491 0.764947 O\n0.404304 0.947620 0.382987 O\n0.409160 0.730460 0.602700 O\n0.466332 0.363418 0.835075 O\n0.459837 0.791325 0.045261 O\n0.476889 0.923419 0.739810 O\n0.468613 0.540000 0.673734 O\n0.536147 0.457987 0.323364 O\n0.522061 0.076867 0.260275 O\n0.540384 0.208997 0.955232 O\n0.534493 0.636927 0.165226 O\n0.585607 0.269670 0.400814 O\n0.596671 0.052696 0.617959 O\n0.588371 0.857420 0.234944 O\n0.611262 0.729161 0.753994 O\n0.634577 0.546440 0.841524 O\n0.659858 0.829425 0.585411 O\n0.693080 0.397846 0.960471 O\n0.717750 0.470508 0.473794 O\n0.765771 0.238867 0.073157 O\n0.734761 0.738965 0.073167 O\n0.783672 0.971441 0.475318 O\n0.806951 0.897225 0.959581 O\n0.835905 0.330057 0.587229 O\n0.865451 0.045872 0.841208 O\n0.888407 0.229089 0.754659 O\n0.912817 0.356509 0.235053 O\n0.904304 0.552380 0.617013 O\n0.909160 0.769540 0.397300 O\n0.966332 0.136582 0.164925 O\n0.959837 0.708675 0.954739 O\n0.976889 0.576581 0.260190 O\n0.968613 0.960000 0.326266 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-O",
"density": 3.2728445633339196,
"density_atomic": 0.08884838419890732,
"volume": 1035.4718414916479,
"volume_molar": 6.777996937477295,
"formula_full": "Ag8 B32 O52",
"formula_reduced": "Ag2B8O13",
"formula_anonymous": "A2B8C13",
"energy": -724.07643936,
"energy_per_atom": -7.87039608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -688.35243936,
"band_gap": 2.9324,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.370000Z",
"spacegroup": 4
},
{
"id": "mp-759792",
"created_at": "2022-09-04T14:40:36.584065Z",
"structure_string": "Ag8 B32 O52\n1.0\n7.898226 0.000000 0.000000\n0.001662 10.663953 0.000000\n0.001414 2.044047 11.864162\nAg B O\n8 32 52\ndirect\n0.137376 0.463992 0.084600 Ag\n0.362537 0.963908 0.085163 Ag\n0.390827 0.311647 0.382716 Ag\n0.071155 0.802107 0.389916 Ag\n0.927464 0.197690 0.610334 Ag\n0.571540 0.697689 0.610211 Ag\n0.637476 0.036165 0.914759 Ag\n0.862350 0.536153 0.914849 Ag\n0.659177 0.278254 0.004199 B\n0.840942 0.778279 0.004280 B\n0.414093 0.237359 0.137768 B\n0.594758 0.434727 0.124686 B\n0.085994 0.737718 0.137911 B\n0.918241 0.110808 0.239300 B\n0.905245 0.934746 0.124664 B\n0.489653 0.041794 0.296935 B\n0.581520 0.611001 0.239232 B\n0.948970 0.304967 0.327139 B\n0.010247 0.541761 0.296726 B\n0.106868 0.102225 0.397289 B\n0.550309 0.805024 0.327213 B\n0.393098 0.603585 0.397185 B\n0.813576 0.451778 0.441550 B\n0.314211 0.048175 0.558443 B\n0.686015 0.952067 0.441461 B\n0.185980 0.547991 0.558547 B\n0.606829 0.396675 0.602764 B\n0.450341 0.195590 0.672560 B\n0.892978 0.897079 0.602806 B\n0.989369 0.458381 0.703282 B\n0.050102 0.695370 0.672799 B\n0.418497 0.389258 0.760534 B\n0.510602 0.958511 0.703255 B\n0.094774 0.065268 0.875296 B\n0.081514 0.889303 0.760654 B\n0.914071 0.262328 0.862039 B\n0.405289 0.565212 0.875308 B\n0.585930 0.762379 0.861994 B\n0.159000 0.221723 0.995642 B\n0.340950 0.721787 0.995705 B\n0.536880 0.199604 0.058235 O\n0.688301 0.397535 0.036619 O\n0.244189 0.255751 0.084141 O\n0.859789 0.050551 0.153638 O\n0.963237 0.699663 0.058362 O\n0.811849 0.897595 0.036530 O\n0.255780 0.755727 0.084215 O\n0.463297 0.361942 0.170703 O\n0.640285 0.550404 0.153721 O\n0.401737 0.144960 0.243188 O\n0.878102 0.233312 0.244363 O\n0.036304 0.861862 0.171193 O\n0.019860 0.039790 0.322575 O\n0.027478 0.423844 0.266236 O\n0.097804 0.645144 0.243570 O\n0.621962 0.733283 0.244438 O\n0.592632 0.055370 0.388303 O\n0.479181 0.540505 0.322310 O\n0.473092 0.924062 0.266135 O\n0.084159 0.228841 0.397659 O\n0.820483 0.336162 0.407878 O\n0.907056 0.555394 0.388126 O\n0.212384 0.024283 0.470081 O\n0.416260 0.729492 0.398112 O\n0.680545 0.836300 0.407680 O\n0.287394 0.524743 0.469771 O\n0.712165 0.475238 0.529909 O\n0.319469 0.163741 0.592295 O\n0.584395 0.270572 0.602812 O\n0.787718 0.975415 0.529952 O\n0.092434 0.444658 0.611602 O\n0.180465 0.663643 0.592340 O\n0.916394 0.770871 0.602051 O\n0.526872 0.076054 0.733974 O\n0.519946 0.460188 0.677253 O\n0.407683 0.944732 0.611613 O\n0.378025 0.266877 0.755533 O\n0.902376 0.354854 0.756437 O\n0.973075 0.576140 0.733913 O\n0.979682 0.960057 0.677519 O\n0.963709 0.138115 0.828877 O\n0.121884 0.766764 0.755575 O\n0.597770 0.854757 0.756396 O\n0.359783 0.449557 0.846365 O\n0.536377 0.638110 0.828896 O\n0.744271 0.244295 0.915800 O\n0.188172 0.102404 0.963484 O\n0.036742 0.300337 0.941704 O\n0.140238 0.949472 0.846353 O\n0.755769 0.744246 0.915817 O\n0.311851 0.602442 0.963471 O\n0.463245 0.800337 0.941688 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-O",
"density": 3.3913985190782046,
"density_atomic": 0.0920667855633579,
"volume": 999.27459655565,
"volume_molar": 6.541056824293842,
"formula_full": "Ag8 B32 O52",
"formula_reduced": "Ag2B8O13",
"formula_anonymous": "A2B8C13",
"energy": -723.69587663,
"energy_per_atom": -7.866259528586957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -687.97187663,
"band_gap": 2.858,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.122000Z",
"spacegroup": 1
},
{
"id": "mp-554873",
"created_at": "2022-09-04T14:45:37.233678Z",
"structure_string": "Ag8 B32 O52\n1.0\n8.849248 0.000000 0.000000\n0.000000 6.702293 0.000000\n0.000000 0.016505 17.773539\nAg B O\n8 32 52\ndirect\n0.985833 0.926034 0.617336 Ag\n0.060697 0.469495 0.905424 Ag\n0.439303 0.469495 0.405424 Ag\n0.485833 0.073966 0.882664 Ag\n0.514167 0.926034 0.117336 Ag\n0.939303 0.530505 0.094576 Ag\n0.014167 0.073966 0.382664 Ag\n0.560697 0.530505 0.594576 Ag\n0.808280 0.026371 0.229941 B\n0.631578 0.996912 0.592237 B\n0.067561 0.978843 0.189994 B\n0.731400 0.231784 0.496079 B\n0.691720 0.026371 0.729941 B\n0.268600 0.768216 0.503921 B\n0.131578 0.003088 0.907763 B\n0.368422 0.003088 0.407763 B\n0.761955 0.534154 0.769991 B\n0.198265 0.465578 0.592434 B\n0.261955 0.465846 0.730009 B\n0.698265 0.534422 0.907566 B\n0.801735 0.534422 0.407566 B\n0.271622 0.127463 0.019667 B\n0.567561 0.021157 0.310006 B\n0.228378 0.127463 0.519667 B\n0.191720 0.973629 0.770059 B\n0.868422 0.996912 0.092237 B\n0.231400 0.768216 0.003921 B\n0.238045 0.465846 0.230009 B\n0.495827 0.515142 0.190747 B\n0.768600 0.231784 0.996079 B\n0.738045 0.534154 0.269991 B\n0.995827 0.484858 0.309253 B\n0.004173 0.515142 0.690747 B\n0.301735 0.465578 0.092434 B\n0.771622 0.872537 0.480333 B\n0.504173 0.484858 0.809253 B\n0.308280 0.973629 0.270059 B\n0.932439 0.021157 0.810006 B\n0.728378 0.872537 0.980333 B\n0.432439 0.978843 0.689994 B\n0.852843 0.535826 0.707071 O\n0.782771 0.048794 0.791785 O\n0.819866 0.835372 0.041412 O\n0.607031 0.533249 0.752480 O\n0.740614 0.000564 0.658281 O\n0.759386 0.000564 0.158281 O\n0.551310 0.453780 0.881219 O\n0.265853 0.580638 0.531750 O\n0.963402 0.031026 0.245920 O\n0.478200 0.952308 0.618146 O\n0.319866 0.164628 0.458588 O\n0.689580 0.535068 0.342458 O\n0.818639 0.073763 0.468120 O\n0.765853 0.419362 0.968250 O\n0.021800 0.952308 0.118146 O\n0.217229 0.951206 0.208215 O\n0.681361 0.073763 0.968120 O\n0.282771 0.951206 0.708215 O\n0.189580 0.464932 0.157542 O\n0.147157 0.464174 0.292929 O\n0.180134 0.164628 0.958588 O\n0.259386 0.999436 0.341719 O\n0.647157 0.535826 0.207071 O\n0.672513 0.741027 0.930573 O\n0.392969 0.466751 0.247520 O\n0.810420 0.535068 0.842458 O\n0.362734 0.806136 0.443894 O\n0.327487 0.258973 0.069427 O\n0.107031 0.466751 0.747520 O\n0.827487 0.741027 0.430573 O\n0.463402 0.968974 0.254080 O\n0.137266 0.806136 0.943894 O\n0.181361 0.926237 0.531880 O\n0.948690 0.453780 0.381219 O\n0.036598 0.968974 0.754080 O\n0.521800 0.047692 0.381854 O\n0.051310 0.546220 0.618781 O\n0.637266 0.193864 0.556106 O\n0.680134 0.835372 0.541412 O\n0.234147 0.580638 0.031750 O\n0.172513 0.258973 0.569427 O\n0.310420 0.464932 0.657542 O\n0.734147 0.419362 0.468250 O\n0.536598 0.031026 0.745920 O\n0.862734 0.193864 0.056106 O\n0.978200 0.047692 0.881854 O\n0.448690 0.546220 0.118781 O\n0.318639 0.926237 0.031880 O\n0.352843 0.464174 0.792929 O\n0.717229 0.048794 0.291785 O\n0.892969 0.533249 0.252480 O\n0.240614 0.999436 0.841719 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-O",
"density": 3.2148446064341942,
"density_atomic": 0.08727385098951546,
"volume": 1054.1530934741531,
"volume_molar": 6.900280773359552,
"formula_full": "Ag8 B32 O52",
"formula_reduced": "Ag2B8O13",
"formula_anonymous": "A2B8C13",
"energy": -724.7583362,
"energy_per_atom": -7.877808002173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -689.0343362,
"band_gap": 3.2651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.389000Z",
"spacegroup": 14
},
{
"id": "mp-1194697",
"created_at": "2022-09-04T14:39:33.093036Z",
"structure_string": "Ag8 B40 H48 N16 Cl40\n1.0\n15.084616 0.000000 0.000000\n0.000000 12.532203 0.000000\n0.000000 0.000000 14.014372\nAg B H N Cl\n8 40 48 16 40\ndirect\n0.705897 0.101654 0.936559 Ag\n0.794103 0.398346 0.436559 Ag\n0.205897 0.398346 0.063441 Ag\n0.294103 0.101654 0.563441 Ag\n0.294103 0.898346 0.063441 Ag\n0.205897 0.601654 0.563441 Ag\n0.794103 0.601654 0.936559 Ag\n0.705897 0.898346 0.436559 Ag\n0.387035 0.259161 0.300438 B\n0.112965 0.240839 0.800438 B\n0.887035 0.240839 0.699562 B\n0.612965 0.259161 0.199562 B\n0.612965 0.740839 0.699562 B\n0.887035 0.759161 0.199562 B\n0.112965 0.759161 0.300438 B\n0.387035 0.740839 0.800438 B\n0.484012 0.297455 0.350483 B\n0.015988 0.202545 0.850483 B\n0.984012 0.202545 0.649517 B\n0.515988 0.297455 0.149517 B\n0.515988 0.702545 0.649517 B\n0.984012 0.797455 0.149517 B\n0.015988 0.797455 0.350483 B\n0.484012 0.702545 0.850483 B\n0.577584 0.219111 0.308457 B\n0.922416 0.280889 0.808457 B\n0.077584 0.280889 0.691543 B\n0.422416 0.219111 0.191543 B\n0.422416 0.780889 0.691543 B\n0.077584 0.719111 0.191543 B\n0.922416 0.719111 0.308457 B\n0.577584 0.780889 0.808457 B\n0.559243 0.355316 0.261676 B\n0.940757 0.144684 0.761676 B\n0.059243 0.144684 0.738324 B\n0.440757 0.355316 0.238324 B\n0.440757 0.644684 0.738324 B\n0.059243 0.855316 0.238324 B\n0.940757 0.855316 0.261676 B\n0.559243 0.644684 0.761676 B\n0.465542 0.162270 0.303261 B\n0.034458 0.337730 0.803261 B\n0.965542 0.337730 0.696739 B\n0.534458 0.162270 0.196739 B\n0.534458 0.837730 0.696739 B\n0.965542 0.662270 0.196739 B\n0.034458 0.662270 0.303261 B\n0.465542 0.837730 0.803261 B\n0.801749 0.946265 0.026535 H\n0.698251 0.553735 0.526535 H\n0.301749 0.553735 0.973465 H\n0.198251 0.946265 0.473465 H\n0.198251 0.053735 0.973465 H\n0.301749 0.446265 0.473465 H\n0.698251 0.446265 0.026535 H\n0.801749 0.053735 0.526535 H\n0.859403 0.057165 0.028841 H\n0.640597 0.442835 0.528841 H\n0.359403 0.442835 0.971159 H\n0.140597 0.057165 0.471159 H\n0.140597 0.942835 0.971159 H\n0.359403 0.557165 0.471159 H\n0.640597 0.557165 0.028841 H\n0.859403 0.942835 0.528841 H\n0.777480 0.038755 0.105092 H\n0.722520 0.461245 0.605092 H\n0.277480 0.461245 0.894908 H\n0.222520 0.038755 0.394908 H\n0.222520 0.961245 0.894908 H\n0.277480 0.538755 0.394908 H\n0.722520 0.538755 0.105092 H\n0.777480 0.961245 0.605092 H\n0.588598 0.120220 0.791223 H\n0.911402 0.379780 0.291223 H\n0.088598 0.379780 0.208777 H\n0.411402 0.120220 0.708777 H\n0.411402 0.879780 0.208777 H\n0.088598 0.620220 0.708777 H\n0.911402 0.620220 0.791223 H\n0.588598 0.879780 0.291223 H\n0.563047 0.211484 0.872287 H\n0.936953 0.288516 0.372287 H\n0.063047 0.288516 0.127713 H\n0.436953 0.211484 0.627713 H\n0.436953 0.788516 0.127713 H\n0.063047 0.711484 0.627713 H\n0.936953 0.711484 0.872287 H\n0.563047 0.788516 0.372287 H\n0.645647 0.232831 0.796774 H\n0.854353 0.267169 0.296774 H\n0.145647 0.267169 0.203226 H\n0.354353 0.232831 0.703226 H\n0.354353 0.767169 0.203226 H\n0.145647 0.732831 0.703226 H\n0.854353 0.732831 0.796774 H\n0.645647 0.767169 0.296774 H\n0.796737 0.027038 0.035993 N\n0.703263 0.472962 0.535993 N\n0.296737 0.472962 0.964007 N\n0.203263 0.027038 0.464007 N\n0.203263 0.972962 0.964007 N\n0.296737 0.527038 0.464007 N\n0.703263 0.527038 0.035993 N\n0.796737 0.972962 0.535993 N\n0.614219 0.176203 0.836817 N\n0.885781 0.323797 0.336817 N\n0.114219 0.323797 0.163183 N\n0.385781 0.176203 0.663183 N\n0.385781 0.823797 0.163183 N\n0.114219 0.676203 0.663183 N\n0.885781 0.676203 0.836817 N\n0.614219 0.823797 0.336817 N\n0.277682 0.261441 0.349060 Cl\n0.222318 0.238559 0.849060 Cl\n0.777682 0.238559 0.650940 Cl\n0.722318 0.261441 0.150940 Cl\n0.722318 0.738559 0.650940 Cl\n0.777682 0.761441 0.150940 Cl\n0.222318 0.761441 0.349060 Cl\n0.277682 0.738559 0.849060 Cl\n0.485768 0.345999 0.471962 Cl\n0.014232 0.154001 0.971962 Cl\n0.985768 0.154001 0.528038 Cl\n0.514232 0.345999 0.028038 Cl\n0.514232 0.654001 0.528038 Cl\n0.985768 0.845999 0.028038 Cl\n0.014232 0.845999 0.471962 Cl\n0.485768 0.654001 0.971962 Cl\n0.656189 0.168701 0.393906 Cl\n0.843811 0.331299 0.893906 Cl\n0.156189 0.331299 0.606094 Cl\n0.343811 0.168701 0.106094 Cl\n0.343811 0.831299 0.606094 Cl\n0.156189 0.668701 0.106094 Cl\n0.843811 0.668701 0.393906 Cl\n0.656189 0.831299 0.893906 Cl\n0.614231 0.479872 0.287111 Cl\n0.885769 0.020128 0.787111 Cl\n0.114231 0.020128 0.712889 Cl\n0.385769 0.479872 0.212889 Cl\n0.385769 0.520128 0.712889 Cl\n0.114231 0.979872 0.212889 Cl\n0.885769 0.979872 0.287111 Cl\n0.614231 0.520128 0.787111 Cl\n0.442255 0.037589 0.362672 Cl\n0.057745 0.462411 0.862672 Cl\n0.942255 0.462411 0.637328 Cl\n0.557745 0.037589 0.137328 Cl\n0.557745 0.962411 0.637328 Cl\n0.942255 0.537589 0.137328 Cl\n0.057745 0.537589 0.362672 Cl\n0.442255 0.962411 0.862672 Cl\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Ag",
"B",
"H",
"N",
"Cl"
],
"chemical_system": "Ag-B-Cl-H-N",
"density": 1.8715554339533944,
"density_atomic": 0.05737309339968062,
"volume": 2649.325511195918,
"volume_molar": 10.496454702289983,
"formula_full": "Ag8 B40 H48 N16 Cl40",
"formula_reduced": "AgB5H6N2Cl5",
"formula_anonymous": "AB2C5D5E6",
"energy": -770.61823403,
"energy_per_atom": -5.069856802828948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -740.2822340299999,
"band_gap": 2.7748,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.300868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.123000Z",
"spacegroup": 60
},
{
"id": "mp-567334",
"created_at": "2022-09-04T14:48:08.603928Z",
"structure_string": "Ag8 B48 Cl48\n1.0\n12.608983 0.000000 0.000000\n0.000000 12.608983 0.000000\n0.000000 0.000000 12.608983\nAg B Cl\n8 48 48\ndirect\n0.632898 0.632898 0.632898 Ag\n0.632898 0.867102 0.132898 Ag\n0.132898 0.867102 0.367102 Ag\n0.867102 0.367102 0.132898 Ag\n0.367102 0.367102 0.367102 Ag\n0.132898 0.632898 0.867102 Ag\n0.867102 0.132898 0.632898 Ag\n0.367102 0.132898 0.867102 Ag\n0.906915 0.071880 0.065259 B\n0.129483 0.472852 0.530420 B\n0.428120 0.565259 0.906915 B\n0.071880 0.065259 0.906915 B\n0.406915 0.071880 0.434741 B\n0.593085 0.928120 0.565259 B\n0.027148 0.030420 0.129483 B\n0.030420 0.129483 0.027148 B\n0.571880 0.065259 0.593085 B\n0.472852 0.530420 0.129483 B\n0.928120 0.565259 0.593085 B\n0.428120 0.934741 0.406915 B\n0.469580 0.629483 0.027148 B\n0.469580 0.870517 0.527148 B\n0.934741 0.406915 0.428120 B\n0.093085 0.928120 0.934741 B\n0.065259 0.593085 0.571880 B\n0.071880 0.434741 0.406915 B\n0.093085 0.571880 0.434741 B\n0.629483 0.027148 0.469580 B\n0.530420 0.370517 0.972852 B\n0.065259 0.906915 0.071880 B\n0.527148 0.030420 0.370517 B\n0.906915 0.428120 0.565259 B\n0.030420 0.370517 0.527148 B\n0.928120 0.934741 0.093085 B\n0.629483 0.472852 0.969580 B\n0.972852 0.530420 0.370517 B\n0.870517 0.527148 0.469580 B\n0.406915 0.428120 0.934741 B\n0.027148 0.469580 0.629483 B\n0.593085 0.571880 0.065259 B\n0.565259 0.593085 0.928120 B\n0.434741 0.406915 0.071880 B\n0.565259 0.906915 0.428120 B\n0.972852 0.969580 0.870517 B\n0.370517 0.527148 0.030420 B\n0.969580 0.629483 0.472852 B\n0.527148 0.469580 0.870517 B\n0.434741 0.093085 0.571880 B\n0.969580 0.870517 0.972852 B\n0.129483 0.027148 0.030420 B\n0.870517 0.972852 0.969580 B\n0.571880 0.434741 0.093085 B\n0.934741 0.093085 0.928120 B\n0.370517 0.972852 0.530420 B\n0.530420 0.129483 0.472852 B\n0.472852 0.969580 0.629483 B\n0.806571 0.147562 0.131281 Cl\n0.732595 0.553335 0.443046 Cl\n0.647562 0.368719 0.193429 Cl\n0.056954 0.232595 0.553335 Cl\n0.946665 0.556954 0.232595 Cl\n0.553335 0.443046 0.732595 Cl\n0.556954 0.232595 0.946665 Cl\n0.056954 0.267405 0.053335 Cl\n0.443046 0.732595 0.553335 Cl\n0.943046 0.767405 0.446665 Cl\n0.193429 0.647562 0.368719 Cl\n0.852438 0.868719 0.193429 Cl\n0.446665 0.556954 0.267405 Cl\n0.053335 0.443046 0.767405 Cl\n0.446665 0.943046 0.767405 Cl\n0.946665 0.943046 0.732595 Cl\n0.368719 0.306571 0.147562 Cl\n0.131281 0.693429 0.647562 Cl\n0.131281 0.806571 0.147562 Cl\n0.631281 0.693429 0.852438 Cl\n0.352438 0.631281 0.806571 Cl\n0.306571 0.147562 0.368719 Cl\n0.232595 0.946665 0.556954 Cl\n0.693429 0.647562 0.131281 Cl\n0.147562 0.368719 0.306571 Cl\n0.352438 0.868719 0.306571 Cl\n0.443046 0.767405 0.053335 Cl\n0.852438 0.631281 0.693429 Cl\n0.553335 0.056954 0.232595 Cl\n0.647562 0.131281 0.693429 Cl\n0.868719 0.193429 0.852438 Cl\n0.267405 0.053335 0.056954 Cl\n0.306571 0.352438 0.868719 Cl\n0.193429 0.852438 0.868719 Cl\n0.693429 0.852438 0.631281 Cl\n0.267405 0.446665 0.556954 Cl\n0.631281 0.806571 0.352438 Cl\n0.868719 0.306571 0.352438 Cl\n0.368719 0.193429 0.647562 Cl\n0.943046 0.732595 0.946665 Cl\n0.053335 0.056954 0.267405 Cl\n0.806571 0.352438 0.631281 Cl\n0.147562 0.131281 0.806571 Cl\n0.767405 0.053335 0.443046 Cl\n0.767405 0.446665 0.943046 Cl\n0.556954 0.267405 0.446665 Cl\n0.232595 0.553335 0.056954 Cl\n0.732595 0.946665 0.943046 Cl\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ag",
"B",
"Cl"
],
"chemical_system": "Ag-B-Cl",
"density": 2.5542854862403708,
"density_atomic": 0.05187918701225324,
"volume": 2004.657474209001,
"volume_molar": 11.608009120454494,
"formula_full": "Ag8 B48 Cl48",
"formula_reduced": "Ag(BCl)6",
"formula_anonymous": "AB6C6",
"energy": -531.17880507,
"energy_per_atom": -5.107488510288461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.70680507,
"band_gap": 2.6955,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.297000Z",
"spacegroup": 205
},
{
"id": "mp-24058",
"created_at": "2022-09-04T14:45:52.696232Z",
"structure_string": "Ag8 B8 H16 O8 F32\n1.0\n7.979650 0.000000 0.000000\n0.000000 8.059208 0.000000\n0.000000 0.000000 13.479513\nAg B H O F\n8 8 16 8 32\ndirect\n0.893175 0.235496 0.161579 Ag\n0.393175 0.764504 0.338421 Ag\n0.606825 0.735496 0.838421 Ag\n0.106825 0.264504 0.661579 Ag\n0.106825 0.764504 0.838421 Ag\n0.606825 0.235496 0.661579 Ag\n0.393175 0.264504 0.161579 Ag\n0.893175 0.735496 0.338421 Ag\n0.618548 0.349629 0.378427 B\n0.618548 0.849629 0.121573 B\n0.118548 0.150371 0.378427 B\n0.881452 0.349629 0.878427 B\n0.381452 0.650371 0.621573 B\n0.381452 0.150371 0.878427 B\n0.881452 0.849629 0.621573 B\n0.118548 0.650371 0.121573 B\n0.658710 0.396298 0.037970 H\n0.158710 0.603702 0.462030 H\n0.841290 0.896298 0.962030 H\n0.341290 0.103702 0.537970 H\n0.341290 0.603702 0.962030 H\n0.841290 0.396298 0.537970 H\n0.158710 0.103702 0.037970 H\n0.658710 0.896298 0.462030 H\n0.840975 0.005102 0.864835 H\n0.340975 0.994898 0.635165 H\n0.340975 0.494898 0.864835 H\n0.840975 0.505102 0.635165 H\n0.159025 0.994898 0.135165 H\n0.659025 0.005102 0.364835 H\n0.659025 0.505102 0.135165 H\n0.159025 0.494898 0.364835 H\n0.651482 0.389588 0.110800 O\n0.848518 0.889588 0.889200 O\n0.348518 0.110412 0.610800 O\n0.348518 0.610412 0.889200 O\n0.848518 0.389588 0.610800 O\n0.151482 0.110412 0.110800 O\n0.651482 0.889588 0.389200 O\n0.151482 0.610412 0.389200 O\n0.668353 0.209886 0.318800 F\n0.168353 0.290114 0.318800 F\n0.831647 0.209886 0.818800 F\n0.331647 0.790114 0.681200 F\n0.537922 0.792180 0.035896 F\n0.831647 0.709886 0.681200 F\n0.168353 0.790114 0.181200 F\n0.668353 0.709886 0.181200 F\n0.510542 0.949690 0.179541 F\n0.010542 0.050310 0.320459 F\n0.989458 0.449690 0.820459 F\n0.489458 0.550310 0.679541 F\n0.489458 0.050310 0.820459 F\n0.989458 0.949690 0.679541 F\n0.764087 0.441579 0.405264 F\n0.510542 0.449690 0.320459 F\n0.264087 0.558421 0.094736 F\n0.735913 0.941579 0.594736 F\n0.235913 0.058421 0.905264 F\n0.235913 0.558421 0.594736 F\n0.735913 0.441579 0.905264 F\n0.264087 0.058421 0.405264 F\n0.764087 0.941579 0.094736 F\n0.537922 0.292180 0.464104 F\n0.037922 0.707820 0.035896 F\n0.962078 0.792180 0.535896 F\n0.462078 0.207820 0.964104 F\n0.462078 0.707820 0.535896 F\n0.962078 0.292180 0.964104 F\n0.037922 0.207820 0.464104 F\n0.010542 0.550310 0.179541 F\n0.331647 0.290114 0.818800 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ag",
"B",
"H",
"O",
"F"
],
"chemical_system": "Ag-B-F-H-O",
"density": 3.2593564012012712,
"density_atomic": 0.08305811813477218,
"volume": 866.862886095866,
"volume_molar": 7.2505143329015995,
"formula_full": "Ag8 B8 H16 O8 F32",
"formula_reduced": "AgBH2OF4",
"formula_anonymous": "ABCD2E4",
"energy": -387.07767562,
"energy_per_atom": -5.376078828055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.79767562,
"band_gap": 3.044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.636000Z",
"spacegroup": 61
},
{
"id": "mp-558712",
"created_at": "2022-09-04T14:41:49.663190Z",
"structure_string": "Ag8 Bi4 O12\n1.0\n6.135074 0.000000 0.000000\n0.000000 6.332451 0.000000\n0.000000 0.000000 9.849262\nAg Bi O\n8 4 12\ndirect\n0.722294 0.750000 0.250000 Ag\n0.500000 0.000000 0.500000 Ag\n0.222294 0.750000 0.750000 Ag\n0.777706 0.250000 0.250000 Ag\n0.000000 0.000000 0.500000 Ag\n0.277706 0.250000 0.750000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.250000 0.500000 0.395928 Bi\n0.750000 0.500000 0.604072 Bi\n0.750000 0.000000 0.895928 Bi\n0.250000 0.000000 0.104072 Bi\n0.435105 0.682581 0.561984 O\n0.564895 0.182581 0.061984 O\n0.935105 0.817419 0.061984 O\n0.435105 0.817419 0.938016 O\n0.935105 0.682581 0.438016 O\n0.354825 0.750000 0.250000 O\n0.064895 0.182581 0.938016 O\n0.145175 0.250000 0.250000 O\n0.645175 0.250000 0.750000 O\n0.564895 0.317419 0.438016 O\n0.854825 0.750000 0.750000 O\n0.064895 0.317419 0.561984 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-O",
"density": 8.205652827985512,
"density_atomic": 0.06272142374356363,
"volume": 382.644375199835,
"volume_molar": 9.601409535315247,
"formula_full": "Ag8 Bi4 O12",
"formula_reduced": "Ag2BiO3",
"formula_anonymous": "AB2C3",
"energy": -119.59327236,
"energy_per_atom": -4.983053015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.34927236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.716000Z",
"spacegroup": 52
}
]
}