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=12106",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12104",
"results": [
{
"id": "mp-3551",
"created_at": "2022-09-04T14:39:10.530030Z",
"structure_string": "Tb2 Ag2 Te4\n1.0\n7.133189 0.000000 0.000000\n0.000000 7.133189 0.000000\n0.000000 0.000000 4.756905\nTb Ag Te\n2 2 4\ndirect\n0.500000 0.000000 0.190688 Tb\n0.000000 0.500000 0.809312 Tb\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.201920 0.298080 0.290142 Te\n0.701920 0.201920 0.709858 Te\n0.798080 0.701920 0.290142 Te\n0.298080 0.798080 0.709858 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tb",
"Ag",
"Te"
],
"chemical_system": "Ag-Tb-Te",
"density": 7.162296393575951,
"density_atomic": 0.033052023008223276,
"volume": 242.04267309173832,
"volume_molar": 18.220188091063907,
"formula_full": "Tb2 Ag2 Te4",
"formula_reduced": "TbAgTe2",
"formula_anonymous": "ABC2",
"energy": -36.56181567,
"energy_per_atom": -4.57022695875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.87381567,
"band_gap": 0.8994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.756000Z",
"spacegroup": 113
},
{
"id": "mp-559257",
"created_at": "2022-09-04T14:39:07.407202Z",
"structure_string": "Ag8 Te8 O24\n1.0\n7.062034 0.000000 0.000000\n0.000000 6.643623 0.000000\n0.000000 0.185155 13.520830\nAg Te O\n8 8 24\ndirect\n0.183927 0.493748 0.931310 Ag\n0.316073 0.493748 0.431310 Ag\n0.446894 0.529451 0.197760 Ag\n0.683927 0.506252 0.568690 Ag\n0.553106 0.470549 0.802240 Ag\n0.053106 0.529451 0.697760 Ag\n0.816073 0.506252 0.068690 Ag\n0.946894 0.470549 0.302240 Ag\n0.133961 0.996391 0.409506 Te\n0.840053 0.860142 0.859857 Te\n0.659947 0.860142 0.359857 Te\n0.366039 0.996391 0.909506 Te\n0.340053 0.139858 0.640143 Te\n0.633961 0.003609 0.090494 Te\n0.866039 0.003609 0.590494 Te\n0.159947 0.139858 0.140143 Te\n0.911936 0.154098 0.463027 O\n0.689589 0.828267 0.517257 O\n0.088064 0.845902 0.536973 O\n0.645624 0.577322 0.359267 O\n0.854376 0.577322 0.859267 O\n0.355332 0.187847 0.800713 O\n0.670796 0.188173 0.628525 O\n0.329204 0.811827 0.371475 O\n0.053205 0.172949 0.660284 O\n0.644668 0.812153 0.199287 O\n0.553205 0.827051 0.839716 O\n0.446795 0.172949 0.160284 O\n0.855332 0.812153 0.699287 O\n0.145624 0.422678 0.140733 O\n0.411936 0.845902 0.036973 O\n0.189589 0.171733 0.982743 O\n0.810411 0.828267 0.017257 O\n0.829204 0.188173 0.128525 O\n0.946795 0.827051 0.339716 O\n0.144668 0.187847 0.300713 O\n0.310411 0.171733 0.482743 O\n0.354376 0.422678 0.640733 O\n0.170796 0.811827 0.871475 O\n0.588064 0.154098 0.963027 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"Te",
"O"
],
"chemical_system": "Ag-O-Te",
"density": 5.9361181485599515,
"density_atomic": 0.06305533754789351,
"volume": 634.3634267220932,
"volume_molar": 9.550564621790977,
"formula_full": "Ag8 Te8 O24",
"formula_reduced": "AgTeO3",
"formula_anonymous": "ABC3",
"energy": -212.49802338,
"energy_per_atom": -5.3124505845000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.01002338,
"band_gap": 1.3614000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.166000Z",
"spacegroup": 14
},
{
"id": "mp-541256",
"created_at": "2022-09-04T14:39:13.389253Z",
"structure_string": "K4 Th2 Mo6 O24\n1.0\n6.070353 9.341316 0.000000\n-6.070353 9.341316 0.000000\n0.000000 1.184171 5.412002\nK Th Mo O\n4 2 6 24\ndirect\n0.431188 0.198359 0.488874 K\n0.801641 0.568812 0.011126 K\n0.568812 0.801641 0.511126 K\n0.198359 0.431188 0.988874 K\n0.131504 0.868496 0.750000 Th\n0.868496 0.131504 0.250000 Th\n0.402840 0.597160 0.750000 Mo\n0.597160 0.402840 0.250000 Mo\n0.253688 0.041955 0.126830 Mo\n0.958045 0.746312 0.373170 Mo\n0.746312 0.958045 0.873170 Mo\n0.041955 0.253688 0.626830 Mo\n0.114680 0.020589 0.367925 O\n0.979411 0.885320 0.132075 O\n0.885320 0.979411 0.632075 O\n0.020589 0.114680 0.867925 O\n0.545004 0.593042 0.863654 O\n0.406958 0.454996 0.636346 O\n0.454996 0.406958 0.136346 O\n0.593042 0.545004 0.363654 O\n0.225936 0.189624 0.916840 O\n0.810376 0.774064 0.583160 O\n0.774064 0.810376 0.083160 O\n0.189624 0.225936 0.416840 O\n0.401737 0.999420 0.249163 O\n0.000580 0.598263 0.250837 O\n0.598263 0.000580 0.750837 O\n0.999420 0.401737 0.749163 O\n0.338500 0.751233 0.536877 O\n0.248767 0.661500 0.963123 O\n0.661500 0.248767 0.463123 O\n0.751233 0.338500 0.036877 O\n0.716936 0.080978 0.075451 O\n0.919022 0.283064 0.424549 O\n0.283064 0.919022 0.924549 O\n0.080978 0.716936 0.575451 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Th",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Th",
"density": 4.274864168367939,
"density_atomic": 0.058653312763311025,
"volume": 613.77607340397,
"volume_molar": 10.267349747663333,
"formula_full": "K4 Th2 Mo6 O24",
"formula_reduced": "K2Th(MoO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -291.02831394,
"energy_per_atom": -8.084119831666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.32831394,
"band_gap": 2.84,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.686000Z",
"spacegroup": 15
},
{
"id": "mp-569120",
"created_at": "2022-09-04T14:39:07.409159Z",
"structure_string": "Nd1 Pt3\n1.0\n4.208141 0.000000 0.000000\n0.000000 4.208141 0.000000\n0.000000 0.000000 4.208141\nNd Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Pt"
],
"chemical_system": "Nd-Pt",
"density": 16.255486527455492,
"density_atomic": 0.05367711209383505,
"volume": 74.51965733565257,
"volume_molar": 11.219196646556659,
"formula_full": "Nd1 Pt3",
"formula_reduced": "NdPt3",
"formula_anonymous": "AB3",
"energy": -26.37492536,
"energy_per_atom": -6.59373134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.37492536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.702000Z",
"spacegroup": 221
},
{
"id": "mp-667349",
"created_at": "2022-09-04T14:39:14.921991Z",
"structure_string": "Sr6 U22 O72\n1.0\n6.790202 0.000000 0.000000\n0.000000 8.478872 0.000000\n0.000000 0.000000 28.802583\nSr U O\n6 22 72\ndirect\n0.763845 0.000000 0.500000 Sr\n0.236155 0.500000 0.000000 Sr\n0.317489 0.500000 0.145157 Sr\n0.317489 0.500000 0.854843 Sr\n0.682511 0.000000 0.645157 Sr\n0.682511 0.000000 0.354843 Sr\n0.248963 0.000000 0.134325 U\n0.777965 0.500000 0.072562 U\n0.223853 0.500000 0.713186 U\n0.751037 0.500000 0.365675 U\n0.222035 0.000000 0.572562 U\n0.773188 0.500000 0.781244 U\n0.222035 0.000000 0.427438 U\n0.776147 0.000000 0.786814 U\n0.751037 0.500000 0.634325 U\n0.223853 0.500000 0.286814 U\n0.248963 0.000000 0.865675 U\n0.321576 0.000000 0.000000 U\n0.226812 0.000000 0.281244 U\n0.219762 0.500000 0.571540 U\n0.777965 0.500000 0.927438 U\n0.776147 0.000000 0.213186 U\n0.678424 0.500000 0.500000 U\n0.780238 0.000000 0.928460 U\n0.780238 0.000000 0.071540 U\n0.773188 0.500000 0.218756 U\n0.219762 0.500000 0.428460 U\n0.226812 0.000000 0.718756 U\n0.778557 0.764347 0.071775 O\n0.250248 0.781948 0.864711 O\n0.527344 0.000000 0.174444 O\n0.710998 0.500000 0.850814 O\n0.220885 0.727657 0.282794 O\n0.466927 0.000000 0.074302 O\n0.250248 0.218052 0.864711 O\n0.779115 0.772343 0.782794 O\n0.221443 0.735653 0.571775 O\n0.778557 0.235653 0.928225 O\n0.483651 0.500000 0.772380 O\n0.688148 0.000000 0.000000 O\n0.499782 0.500000 0.934838 O\n0.749752 0.281948 0.364711 O\n0.093780 0.500000 0.359137 O\n0.093780 0.500000 0.640863 O\n0.779115 0.227657 0.782794 O\n0.749752 0.281948 0.635289 O\n0.083679 0.000000 0.943247 O\n0.906220 0.000000 0.140863 O\n0.466927 0.000000 0.925698 O\n0.311852 0.500000 0.500000 O\n0.778557 0.235653 0.071775 O\n0.778557 0.764347 0.928225 O\n0.221443 0.735653 0.428225 O\n0.083679 0.000000 0.056753 O\n0.139208 0.000000 0.213716 O\n0.779115 0.772343 0.217206 O\n0.937877 0.000000 0.711068 O\n0.062123 0.500000 0.211068 O\n0.533073 0.500000 0.574302 O\n0.318206 0.217785 0.000000 O\n0.220885 0.727657 0.717206 O\n0.483651 0.500000 0.227620 O\n0.749752 0.718052 0.364711 O\n0.779115 0.227657 0.217206 O\n0.221443 0.264347 0.571775 O\n0.139208 0.000000 0.786284 O\n0.250248 0.781948 0.135289 O\n0.289002 0.000000 0.649186 O\n0.516349 0.000000 0.727620 O\n0.946004 0.000000 0.418426 O\n0.250248 0.218052 0.135289 O\n0.500218 0.000000 0.434838 O\n0.916321 0.500000 0.443247 O\n0.860792 0.500000 0.713716 O\n0.156351 0.000000 0.500000 O\n0.681794 0.282215 0.500000 O\n0.062123 0.500000 0.788932 O\n0.937877 0.000000 0.288932 O\n0.472656 0.500000 0.325556 O\n0.843649 0.500000 0.000000 O\n0.533073 0.500000 0.425698 O\n0.318206 0.782215 0.000000 O\n0.053996 0.500000 0.918426 O\n0.472656 0.500000 0.674444 O\n0.916321 0.500000 0.556753 O\n0.500218 0.000000 0.565162 O\n0.527344 0.000000 0.825556 O\n0.220885 0.272343 0.282794 O\n0.053996 0.500000 0.081574 O\n0.946004 0.000000 0.581574 O\n0.499782 0.500000 0.065162 O\n0.220885 0.272343 0.717206 O\n0.860792 0.500000 0.286284 O\n0.681794 0.717785 0.500000 O\n0.516349 0.000000 0.272380 O\n0.289002 0.000000 0.350814 O\n0.906220 0.000000 0.859137 O\n0.710998 0.500000 0.149186 O\n0.221443 0.264347 0.428225 O\n0.749752 0.718052 0.635289 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Sr",
"U",
"O"
],
"chemical_system": "O-Sr-U",
"density": 6.923822274800928,
"density_atomic": 0.06030423186795289,
"volume": 1658.2584157438275,
"volume_molar": 9.98626559606393,
"formula_full": "Sr6 U22 O72",
"formula_reduced": "Sr3U11O36",
"formula_anonymous": "A3B11C36",
"energy": -981.22195848,
"energy_per_atom": -9.8122195848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -931.7579584799998,
"band_gap": 1.5934,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0495489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.999000Z",
"spacegroup": 59
},
{
"id": "mp-604486",
"created_at": "2022-09-04T14:39:07.476710Z",
"structure_string": "Li4 B12 H72 N20\n1.0\n12.135572 0.000000 0.000000\n0.000000 7.630627 0.000000\n0.000000 1.053507 10.785632\nLi B H N\n4 12 72 20\ndirect\n0.251270 0.481172 0.802110 Li\n0.748730 0.518828 0.197890 Li\n0.751270 0.518828 0.697890 Li\n0.248730 0.481172 0.302110 Li\n0.399690 0.011459 0.487258 B\n0.995542 0.906991 0.913676 B\n0.004458 0.093009 0.086324 B\n0.487884 0.868464 0.573034 B\n0.495542 0.093009 0.586324 B\n0.987884 0.131536 0.926966 B\n0.504458 0.906991 0.413676 B\n0.100310 0.011459 0.987258 B\n0.512116 0.131536 0.426966 B\n0.012116 0.868464 0.073034 B\n0.600310 0.988541 0.512742 B\n0.899690 0.988541 0.012742 B\n0.300502 0.025542 0.475410 H\n0.945669 0.645936 0.588239 H\n0.530855 0.042231 0.039775 H\n0.699498 0.974458 0.524590 H\n0.111222 0.384954 0.974673 H\n0.049819 0.568985 0.375780 H\n0.320710 0.799811 0.262334 H\n0.840172 0.274426 0.372060 H\n0.340172 0.725574 0.127940 H\n0.724684 0.809572 0.321527 H\n0.820710 0.200189 0.237666 H\n0.224684 0.190428 0.178473 H\n0.159828 0.725574 0.627940 H\n0.717309 0.206837 0.336642 H\n0.459820 0.432927 0.766660 H\n0.179290 0.799811 0.762334 H\n0.614581 0.397474 0.536241 H\n0.554331 0.645936 0.088239 H\n0.150835 0.260066 0.642569 H\n0.679290 0.200189 0.737666 H\n0.292626 0.487976 0.545200 H\n0.009862 0.183604 0.172046 H\n0.324173 0.175422 0.283577 H\n0.959820 0.567073 0.733340 H\n0.888778 0.615046 0.025327 H\n0.675827 0.824578 0.716423 H\n0.114581 0.602526 0.963759 H\n0.199498 0.025542 0.975410 H\n0.969145 0.042231 0.539775 H\n0.385419 0.602526 0.463759 H\n0.030855 0.957769 0.460225 H\n0.792626 0.512024 0.954800 H\n0.523281 0.260705 0.354334 H\n0.952463 0.094631 0.678545 H\n0.659828 0.274426 0.872060 H\n0.547537 0.094631 0.178545 H\n0.452463 0.905369 0.821455 H\n0.848948 0.096601 0.580282 H\n0.282691 0.793163 0.663358 H\n0.540180 0.567073 0.233340 H\n0.800502 0.974458 0.024590 H\n0.782691 0.206837 0.836642 H\n0.775316 0.809572 0.821527 H\n0.650835 0.739934 0.857431 H\n0.388778 0.384954 0.474673 H\n0.849165 0.739934 0.357431 H\n0.885419 0.397474 0.036241 H\n0.023281 0.739295 0.145666 H\n0.151052 0.903399 0.419718 H\n0.476719 0.739295 0.645666 H\n0.549819 0.431015 0.124220 H\n0.217309 0.793163 0.163358 H\n0.651052 0.096601 0.080282 H\n0.990138 0.816396 0.827954 H\n0.275316 0.190428 0.678473 H\n0.509862 0.816396 0.327954 H\n0.207374 0.487976 0.045200 H\n0.348948 0.903399 0.919718 H\n0.490138 0.183604 0.672046 H\n0.469145 0.957769 0.960225 H\n0.349165 0.260066 0.142569 H\n0.175827 0.175422 0.783577 H\n0.611222 0.615046 0.525327 H\n0.047537 0.905369 0.321455 H\n0.445669 0.354064 0.911761 H\n0.040180 0.432927 0.266660 H\n0.824173 0.824578 0.216423 H\n0.707374 0.512024 0.454800 H\n0.950181 0.431015 0.624220 H\n0.054331 0.354064 0.411761 H\n0.450181 0.568985 0.875780 H\n0.976719 0.260705 0.854334 H\n0.337066 0.492083 0.464725 N\n0.430411 0.868715 0.911783 N\n0.420494 0.453319 0.847758 N\n0.930411 0.131285 0.588217 N\n0.579506 0.546681 0.152242 N\n0.069589 0.868715 0.411783 N\n0.784995 0.274715 0.300638 N\n0.162934 0.492083 0.964725 N\n0.837066 0.507917 0.035275 N\n0.662934 0.507917 0.535275 N\n0.715005 0.274715 0.800638 N\n0.284995 0.725285 0.199362 N\n0.215005 0.725285 0.699362 N\n0.708992 0.744598 0.788940 N\n0.208992 0.255402 0.711060 N\n0.569589 0.131285 0.088217 N\n0.079506 0.453319 0.347758 N\n0.791008 0.744598 0.288940 N\n0.920494 0.546681 0.652242 N\n0.291008 0.255402 0.211060 N\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8482520293472977,
"density_atomic": 0.10813285781901827,
"volume": 998.7713464556663,
"volume_molar": 5.5692052179729155,
"formula_full": "Li4 B12 H72 N20",
"formula_reduced": "LiB3H18N5",
"formula_anonymous": "AB3C5D18",
"energy": -541.0029288100001,
"energy_per_atom": -5.009286377870371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.78292881,
"band_gap": 3.3036,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.647000Z",
"spacegroup": 14
},
{
"id": "mp-6430",
"created_at": "2022-09-04T14:39:10.560327Z",
"structure_string": "Ba2 Y1 Re1 O6\n1.0\n0.000000 4.239217 4.239217\n4.239217 0.000000 4.239217\n4.239217 4.239217 0.000000\nBa Y Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Re\n0.765566 0.765566 0.234434 O\n0.765566 0.234434 0.765566 O\n0.234434 0.234434 0.765566 O\n0.234434 0.765566 0.765566 O\n0.765566 0.234434 0.234434 O\n0.234434 0.765566 0.234434 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Re",
"O"
],
"chemical_system": "Ba-O-Re-Y",
"density": 7.037776705493275,
"density_atomic": 0.06563161030389396,
"volume": 152.36560483122406,
"volume_molar": 9.175671192761675,
"formula_full": "Ba2 Y1 Re1 O6",
"formula_reduced": "Ba2YReO6",
"formula_anonymous": "ABC2D6",
"energy": -82.74656144,
"energy_per_atom": -8.274656144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.62456144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.965000Z",
"spacegroup": 225
},
{
"id": "mp-1201889",
"created_at": "2022-09-04T14:39:10.531344Z",
"structure_string": "K4 H52 C16 N8 O8\n1.0\n5.491063 0.000000 0.000000\n0.000000 10.665841 0.000000\n0.000000 1.404667 16.970311\nK H C N O\n4 52 16 8 8\ndirect\n0.401190 0.640241 0.736580 K\n0.901190 0.359759 0.763420 K\n0.598810 0.359759 0.263420 K\n0.098810 0.640241 0.236580 K\n0.889929 0.685035 0.714156 H\n0.389929 0.314965 0.785844 H\n0.110071 0.314965 0.285844 H\n0.610071 0.685035 0.214156 H\n0.811030 0.942393 0.718451 H\n0.311030 0.057607 0.781549 H\n0.188970 0.057607 0.281549 H\n0.688970 0.942393 0.218451 H\n0.749672 0.957854 0.614529 H\n0.249672 0.042146 0.885471 H\n0.250328 0.042146 0.385471 H\n0.750328 0.957854 0.114529 H\n0.014440 0.030148 0.653349 H\n0.514440 0.969852 0.846651 H\n0.985560 0.969852 0.346651 H\n0.485560 0.030148 0.153349 H\n0.514466 0.169833 0.668338 H\n0.014466 0.830167 0.831662 H\n0.485534 0.830167 0.331662 H\n0.985534 0.169833 0.168338 H\n0.623886 0.291820 0.598159 H\n0.123886 0.708180 0.901841 H\n0.376114 0.708180 0.401841 H\n0.876114 0.291820 0.098159 H\n0.375360 0.192851 0.573212 H\n0.875360 0.807149 0.926788 H\n0.624640 0.807149 0.426788 H\n0.124640 0.192851 0.073212 H\n0.143881 0.375073 0.538380 H\n0.643881 0.624927 0.961620 H\n0.856119 0.624927 0.461620 H\n0.356119 0.375073 0.038380 H\n0.265958 0.922330 0.564338 H\n0.765958 0.077670 0.935662 H\n0.734042 0.077670 0.435662 H\n0.234042 0.922330 0.064338 H\n0.252148 0.755767 0.563770 H\n0.752148 0.244233 0.936230 H\n0.747852 0.244233 0.436230 H\n0.247852 0.755767 0.063770 H\n0.381518 0.477341 0.567747 H\n0.881518 0.522659 0.932253 H\n0.618482 0.522659 0.432253 H\n0.118482 0.477341 0.067747 H\n0.080770 0.487188 0.607875 H\n0.580770 0.512812 0.892125 H\n0.919230 0.512812 0.392125 H\n0.419230 0.487188 0.107875 H\n0.001795 0.849569 0.525767 H\n0.501795 0.150431 0.974233 H\n0.998205 0.150431 0.474233 H\n0.498205 0.849569 0.025767 H\n0.895001 0.947283 0.659715 C\n0.395001 0.052717 0.840285 C\n0.104999 0.052717 0.340285 C\n0.604999 0.947283 0.159715 C\n0.458752 0.240874 0.621296 C\n0.958752 0.759126 0.878704 C\n0.541248 0.759126 0.378704 C\n0.041248 0.240874 0.121296 C\n0.144510 0.840384 0.571870 C\n0.644510 0.159616 0.928130 C\n0.855490 0.159616 0.428130 C\n0.355490 0.840384 0.071870 C\n0.218656 0.422148 0.588317 C\n0.718656 0.577852 0.911683 C\n0.781344 0.577852 0.411683 C\n0.281344 0.422148 0.088317 C\n0.282426 0.326926 0.651455 N\n0.782426 0.673074 0.848545 N\n0.717574 0.673074 0.348545 N\n0.217574 0.326926 0.151455 N\n0.039975 0.834210 0.650988 N\n0.539975 0.165790 0.849012 N\n0.960025 0.165790 0.349012 N\n0.460025 0.834210 0.150988 N\n0.398809 0.391595 0.712510 O\n0.898809 0.608405 0.787490 O\n0.601191 0.608405 0.287490 O\n0.101191 0.391595 0.212510 O\n0.872530 0.728710 0.655366 O\n0.372530 0.271290 0.844634 O\n0.127470 0.271290 0.344634 O\n0.627470 0.728710 0.155366 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"K",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O",
"density": 1.0709851856551083,
"density_atomic": 0.08854037135375849,
"volume": 993.8968930726588,
"volume_molar": 6.801576126147977,
"formula_full": "K4 H52 C16 N8 O8",
"formula_reduced": "KH13C4(NO)2",
"formula_anonymous": "AB2C2D4E13",
"energy": -465.42549725,
"energy_per_atom": -5.288926105113636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.04149725,
"band_gap": 3.0343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.910000Z",
"spacegroup": 14
},
{
"id": "mp-1069774",
"created_at": "2022-09-04T14:39:07.403307Z",
"structure_string": "U1 B1 Rh3\n1.0\n4.233953 0.000000 0.000000\n0.000000 4.233953 0.000000\n0.000000 0.000000 4.233953\nU B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"B",
"Rh"
],
"chemical_system": "B-Rh-U",
"density": 12.198314110529825,
"density_atomic": 0.06587671069344445,
"volume": 75.89935725946259,
"volume_molar": 9.141532260200233,
"formula_full": "U1 B1 Rh3",
"formula_reduced": "UBRh3",
"formula_anonymous": "ABC3",
"energy": -42.78084537,
"energy_per_atom": -8.556169074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.78084537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0505765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.727000Z",
"spacegroup": 221
},
{
"id": "mp-1105870",
"created_at": "2022-09-04T14:39:10.540231Z",
"structure_string": "Nd4 Co14\n1.0\n-2.489508 -4.311954 0.000000\n-4.979015 0.000000 0.000000\n-2.489508 -1.437318 -12.148733\nNd Co\n4 14\ndirect\n0.948474 0.948474 0.154578 Nd\n0.051526 0.051526 0.845422 Nd\n0.851695 0.851695 0.444914 Nd\n0.148305 0.148305 0.555086 Nd\n0.500000 0.500000 0.500000 Co\n0.721372 0.721372 0.835885 Co\n0.278628 0.278628 0.164115 Co\n0.612349 0.612349 0.162953 Co\n0.387651 0.387651 0.837047 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.394045 0.394045 0.323295 Co\n0.888614 0.394045 0.323295 Co\n0.394045 0.888614 0.323295 Co\n0.605955 0.605955 0.676705 Co\n0.111386 0.605955 0.676705 Co\n0.605955 0.111386 0.676705 Co\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Nd",
"Co"
],
"chemical_system": "Co-Nd",
"density": 8.926037528868859,
"density_atomic": 0.06901189675054209,
"volume": 260.8245947081379,
"volume_molar": 8.726235683346431,
"formula_full": "Nd4 Co14",
"formula_reduced": "Nd2Co7",
"formula_anonymous": "A2B7",
"energy": -119.02703875,
"energy_per_atom": -6.612613263888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.02703875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.5668467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.937000Z",
"spacegroup": 166
},
{
"id": "mp-541995",
"created_at": "2022-09-04T14:39:13.337740Z",
"structure_string": "La6 Si6 O18 F6\n1.0\n3.564547 -6.173977 0.000000\n3.564547 6.173977 0.000000\n0.000000 0.000000 10.990634\nLa Si O F\n6 6 18 6\ndirect\n0.643189 0.000000 0.000000 La\n0.356811 0.356811 0.500000 La\n0.000000 0.643189 0.500000 La\n0.000000 0.643189 0.000000 La\n0.356811 0.356811 0.000000 La\n0.643189 0.000000 0.500000 La\n0.272195 0.047008 0.250000 Si\n0.774813 0.727805 0.250000 Si\n0.952992 0.225187 0.250000 Si\n0.225187 0.952992 0.750000 Si\n0.727805 0.774813 0.750000 Si\n0.047008 0.272195 0.750000 Si\n0.194788 0.236575 0.250000 O\n0.041787 0.805212 0.250000 O\n0.763425 0.958213 0.250000 O\n0.958213 0.763425 0.750000 O\n0.805212 0.041787 0.750000 O\n0.236575 0.194788 0.750000 O\n0.396567 0.077712 0.122897 O\n0.681145 0.603433 0.377103 O\n0.922288 0.318855 0.377103 O\n0.922288 0.318855 0.122897 O\n0.681145 0.603433 0.122897 O\n0.318855 0.922288 0.877103 O\n0.603433 0.681145 0.877103 O\n0.077712 0.396567 0.877103 O\n0.396567 0.077712 0.377103 O\n0.077712 0.396567 0.622897 O\n0.318855 0.922288 0.622897 O\n0.603433 0.681145 0.622897 O\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.333333 0.666667 0.073367 F\n0.333333 0.666667 0.426633 F\n0.666667 0.333333 0.926633 F\n0.666667 0.333333 0.573367 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"La",
"Si",
"O",
"F"
],
"chemical_system": "F-La-O-Si",
"density": 4.819156688191564,
"density_atomic": 0.07441841342405346,
"volume": 483.7512430541029,
"volume_molar": 8.092272440268832,
"formula_full": "La6 Si6 O18 F6",
"formula_reduced": "LaSiO3F",
"formula_anonymous": "ABCD3",
"energy": -298.81262275999995,
"energy_per_atom": -8.300350632222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.67462276,
"band_gap": 4.541399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.807000Z",
"spacegroup": 190
},
{
"id": "mp-8236",
"created_at": "2022-09-04T14:39:07.416789Z",
"structure_string": "Ba1 P2 Pd2\n1.0\n4.311163 0.000000 0.000000\n0.000000 4.311163 0.000000\n0.000000 0.000000 5.728365\nBa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.709606 P\n0.500000 0.500000 0.290394 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"Pd"
],
"chemical_system": "Ba-P-Pd",
"density": 6.427579378220237,
"density_atomic": 0.04696241641691344,
"volume": 106.46811602733581,
"volume_molar": 12.823319623372567,
"formula_full": "Ba1 P2 Pd2",
"formula_reduced": "Ba(PPd)2",
"formula_anonymous": "AB2C2",
"energy": -27.09451176,
"energy_per_atom": -5.418902352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.09451176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.794000Z",
"spacegroup": 123
}
]
}