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=-energy_above_hull&page=1750",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=1748",
"results": [
{
"id": "mp-1239244",
"created_at": "2022-09-04T14:39:13.848594Z",
"structure_string": "Hf4 Cr4 Ag4 S16\n1.0\n6.611930 0.000000 0.000000\n-0.019874 7.747797 0.000000\n-1.021393 -1.849430 12.646649\nHf Cr Ag S\n4 4 4 16\ndirect\n0.855685 0.296417 0.696214 Hf\n0.144315 0.703583 0.303786 Hf\n0.758497 0.118882 0.001167 Hf\n0.241503 0.881118 0.998833 Hf\n0.638758 0.444428 0.296405 Cr\n0.361242 0.555572 0.703595 Cr\n0.636664 0.953446 0.299214 Cr\n0.363336 0.046554 0.700786 Cr\n0.878541 0.801042 0.695379 Ag\n0.121459 0.198958 0.304621 Ag\n0.735006 0.626246 0.999609 Ag\n0.264994 0.373754 0.000391 Ag\n0.877299 0.335286 0.884066 S\n0.122701 0.664714 0.115934 S\n0.905756 0.859167 0.895599 S\n0.094244 0.140833 0.104401 S\n0.771455 0.218224 0.363595 S\n0.228545 0.781776 0.636405 S\n0.797236 0.712590 0.361253 S\n0.202764 0.287410 0.638747 S\n0.667459 0.037483 0.624045 S\n0.332541 0.962517 0.375955 S\n0.666517 0.529714 0.632020 S\n0.333483 0.470286 0.367980 S\n0.584747 0.924118 0.115315 S\n0.415253 0.075882 0.884685 S\n0.624883 0.391155 0.121338 S\n0.375117 0.608845 0.878662 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Hf-S",
"density": 4.783934088963688,
"density_atomic": 0.043219136524920806,
"volume": 647.8611617762141,
"volume_molar": 13.93396824697676,
"formula_full": "Hf4 Cr4 Ag4 S16",
"formula_reduced": "HfCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -184.10226349,
"energy_per_atom": -6.575080838928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.05426349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0086149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.123000Z",
"spacegroup": 2
},
{
"id": "mp-1164",
"created_at": "2022-09-04T14:39:13.849492Z",
"structure_string": "Th1 C1\n1.0\n0.000000 2.677302 2.677302\n2.677302 0.000000 2.677302\n2.677302 2.677302 0.000000\nTh C\n1 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Th",
"C"
],
"chemical_system": "C-Th",
"density": 10.558533930758896,
"density_atomic": 0.05210842093378369,
"volume": 38.38151231912174,
"volume_molar": 11.556943488371259,
"formula_full": "Th1 C1",
"formula_reduced": "ThC",
"formula_anonymous": "AB",
"energy": -17.19332327,
"energy_per_atom": -8.596661635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.19332327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.875000Z",
"spacegroup": 225
},
{
"id": "mp-1195078",
"created_at": "2022-09-04T14:39:13.860814Z",
"structure_string": "Cs6 U5 As4 O28\n1.0\n8.070000 0.000000 0.000000\n0.539544 9.452068 0.000000\n3.354873 2.801223 11.271503\nCs U As O\n6 5 4 28\ndirect\n0.873531 0.299203 0.531979 Cs\n0.126469 0.700797 0.468021 Cs\n0.936136 0.373421 0.875543 Cs\n0.063864 0.626579 0.124457 Cs\n0.009774 0.878690 0.766724 Cs\n0.990226 0.121310 0.233276 Cs\n0.452018 0.983101 0.843080 U\n0.547982 0.016899 0.156920 U\n0.508831 0.625890 0.721975 U\n0.491169 0.374110 0.278025 U\n0.500000 0.000000 0.500000 U\n0.397994 0.310299 0.992434 As\n0.602006 0.689701 0.007566 As\n0.366509 0.323001 0.615130 As\n0.633491 0.676999 0.384870 As\n0.188810 0.354204 0.025281 O\n0.811190 0.645796 0.974719 O\n0.534446 0.427210 0.875722 O\n0.465554 0.572790 0.124278 O\n0.433962 0.131400 0.975688 O\n0.566038 0.868600 0.024312 O\n0.481083 0.276027 0.116111 O\n0.518917 0.723973 0.883889 O\n0.172993 0.394328 0.609862 O\n0.827007 0.605672 0.390138 O\n0.513236 0.434951 0.633443 O\n0.486764 0.565049 0.366557 O\n0.339772 0.164746 0.729160 O\n0.660228 0.835254 0.270840 O\n0.477972 0.257548 0.490476 O\n0.522028 0.742452 0.509524 O\n0.229813 0.919243 0.923370 O\n0.770187 0.080757 0.076630 O\n0.674194 0.050060 0.764885 O\n0.325806 0.949940 0.235115 O\n0.745238 0.635175 0.676441 O\n0.254762 0.364825 0.323559 O\n0.272044 0.613872 0.766865 O\n0.727956 0.386128 0.233135 O\n0.734422 0.016231 0.480693 O\n0.265578 0.983769 0.519307 O\n0.463241 0.881340 0.687166 O\n0.536759 0.118660 0.312834 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Cs",
"U",
"As",
"O"
],
"chemical_system": "As-Cs-O-U",
"density": 5.282790920869579,
"density_atomic": 0.05001338535897288,
"volume": 859.7698334429062,
"volume_molar": 12.041058042313805,
"formula_full": "Cs6 U5 As4 O28",
"formula_reduced": "Cs6U5(AsO7)4",
"formula_anonymous": "A4B5C6D28",
"energy": -339.42728793,
"energy_per_atom": -7.893657858837209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.19128793,
"band_gap": 2.0327,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.915000Z",
"spacegroup": 2
},
{
"id": "mp-1209196",
"created_at": "2022-09-04T14:39:13.867260Z",
"structure_string": "Rb4 Tm4 P8 O28\n1.0\n10.921146 0.000000 0.000000\n0.000000 7.835980 0.000000\n0.000000 2.338773 8.440463\nRb Tm P O\n4 4 8 28\ndirect\n0.817736 0.818466 0.555908 Rb\n0.182264 0.181534 0.444092 Rb\n0.317736 0.181534 0.944092 Rb\n0.682264 0.818466 0.055908 Rb\n0.400711 0.760991 0.758675 Tm\n0.599289 0.239009 0.241325 Tm\n0.900711 0.239009 0.741325 Tm\n0.099289 0.760991 0.258675 Tm\n0.132654 0.566594 0.691597 P\n0.867346 0.433406 0.308403 P\n0.632654 0.433406 0.808403 P\n0.367346 0.566594 0.191597 P\n0.097707 0.867780 0.825786 P\n0.902293 0.132220 0.174214 P\n0.597707 0.132220 0.674214 P\n0.402293 0.867780 0.325786 P\n0.074459 0.382492 0.734392 O\n0.925541 0.617508 0.265608 O\n0.574459 0.617508 0.765608 O\n0.425541 0.382492 0.234392 O\n0.227511 0.915862 0.759715 O\n0.772489 0.084138 0.240285 O\n0.727511 0.084138 0.740285 O\n0.272489 0.915862 0.259715 O\n0.267968 0.553505 0.739951 O\n0.732032 0.446495 0.260049 O\n0.767968 0.446495 0.760049 O\n0.232032 0.553505 0.239951 O\n0.107481 0.671261 0.520492 O\n0.892519 0.328739 0.479508 O\n0.607481 0.328739 0.979508 O\n0.392519 0.671261 0.020492 O\n0.409880 0.849260 0.502113 O\n0.590120 0.150740 0.497887 O\n0.909880 0.150740 0.997887 O\n0.090120 0.849260 0.002113 O\n0.061361 0.674049 0.801837 O\n0.938639 0.325951 0.198163 O\n0.561361 0.325951 0.698163 O\n0.438639 0.674049 0.301837 O\n0.502616 0.003367 0.771453 O\n0.497384 0.996633 0.228547 O\n0.002616 0.996633 0.728547 O\n0.997384 0.003367 0.271453 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Tm",
"P",
"O"
],
"chemical_system": "O-P-Rb-Tm",
"density": 3.9389033717777187,
"density_atomic": 0.06091508775111232,
"volume": 722.3169435423912,
"volume_molar": 9.886123425784664,
"formula_full": "Rb4 Tm4 P8 O28",
"formula_reduced": "RbTmP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.81709632,
"energy_per_atom": -7.791297643636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.58109632,
"band_gap": 5.0711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.142000Z",
"spacegroup": 14
},
{
"id": "mp-1220191",
"created_at": "2022-09-04T14:39:13.870032Z",
"structure_string": "Pr18 Ga10 Se42\n1.0\n8.244325 -9.181912 0.000000\n8.244325 9.181912 0.000000\n-1.981801 0.000000 12.179855\nPr Ga Se\n18 10 42\ndirect\n0.115343 0.881734 0.744661 Pr\n0.455056 0.221543 0.081278 Pr\n0.781666 0.551985 0.409605 Pr\n0.409605 0.781666 0.551985 Pr\n0.744661 0.115343 0.881734 Pr\n0.081278 0.455056 0.221543 Pr\n0.221543 0.081278 0.455056 Pr\n0.551985 0.409605 0.781666 Pr\n0.881734 0.744661 0.115343 Pr\n0.212754 0.444689 0.583331 Pr\n0.550279 0.782889 0.924391 Pr\n0.880364 0.112158 0.251985 Pr\n0.924391 0.550279 0.782889 Pr\n0.251985 0.880364 0.112158 Pr\n0.583331 0.212754 0.444689 Pr\n0.112158 0.251985 0.880364 Pr\n0.444689 0.583331 0.212754 Pr\n0.782889 0.924391 0.550279 Pr\n0.721994 0.388782 0.054661 Ga\n0.054661 0.721994 0.388782 Ga\n0.388782 0.054661 0.721994 Ga\n0.887995 0.222865 0.554701 Ga\n0.222865 0.554701 0.887995 Ga\n0.554701 0.887995 0.222865 Ga\n0.853031 0.853031 0.853031 Ga\n0.154018 0.154018 0.154018 Ga\n0.653765 0.653765 0.653765 Ga\n0.353015 0.353015 0.353015 Ga\n0.551631 0.394761 0.303359 Se\n0.885559 0.742430 0.653358 Se\n0.229776 0.080713 0.985182 Se\n0.985182 0.229776 0.080713 Se\n0.303359 0.551631 0.394761 Se\n0.653358 0.885559 0.742430 Se\n0.742430 0.653358 0.885559 Se\n0.080713 0.985182 0.229776 Se\n0.394761 0.303359 0.551631 Se\n0.135380 0.279197 0.367177 Se\n0.467133 0.615961 0.712089 Se\n0.781440 0.938471 0.029748 Se\n0.712089 0.467133 0.615961 Se\n0.029748 0.781440 0.938471 Se\n0.367177 0.135380 0.279197 Se\n0.938471 0.029748 0.781440 Se\n0.279197 0.367177 0.135380 Se\n0.615961 0.712089 0.467133 Se\n0.540801 0.448578 0.021346 Se\n0.874139 0.781579 0.358620 Se\n0.205010 0.110098 0.695899 Se\n0.695899 0.205010 0.110098 Se\n0.021346 0.540801 0.448578 Se\n0.358620 0.874139 0.781579 Se\n0.781579 0.358620 0.874139 Se\n0.110098 0.695899 0.205010 Se\n0.448578 0.021346 0.540801 Se\n0.968253 0.064174 0.479419 Se\n0.301719 0.394138 0.814418 Se\n0.634363 0.725637 0.154595 Se\n0.814418 0.301719 0.394138 Se\n0.154595 0.634363 0.725637 Se\n0.479419 0.968253 0.064174 Se\n0.725637 0.154595 0.634363 Se\n0.064174 0.479419 0.968253 Se\n0.394138 0.814418 0.301719 Se\n0.846415 0.515445 0.181316 Se\n0.181316 0.846415 0.515445 Se\n0.515445 0.181316 0.846415 Se\n0.680858 0.015898 0.346564 Se\n0.015898 0.346564 0.680858 Se\n0.346564 0.680858 0.015898 Se\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Se"
],
"chemical_system": "Ga-Pr-Se",
"density": 5.898242276744299,
"density_atomic": 0.0379610045338463,
"volume": 1843.997566966056,
"volume_molar": 15.864018441953023,
"formula_full": "Pr18 Ga10 Se42",
"formula_reduced": "Pr9Ga5Se21",
"formula_anonymous": "A5B9C21",
"energy": -381.49868992,
"energy_per_atom": -5.449981284571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.67468992,
"band_gap": 0.7748999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.788000Z",
"spacegroup": 146
},
{
"id": "mp-1217667",
"created_at": "2022-09-04T14:39:13.875074Z",
"structure_string": "Tl1 P4 W20 O68\n1.0\n5.414761 0.000000 0.000000\n0.017451 6.734351 0.000000\n0.006154 0.156746 36.776498\nTl P W O\n1 4 20 68\ndirect\n0.025548 0.743674 0.757742 Tl\n0.518765 0.960586 0.759899 P\n0.477495 0.054390 0.260798 P\n0.994094 0.431517 0.697934 P\n0.003103 0.552349 0.199893 P\n0.999292 0.080685 0.628004 W\n0.001983 0.909207 0.130139 W\n0.492963 0.077368 0.500554 W\n0.507192 0.921001 0.001206 W\n0.505686 0.747053 0.669743 W\n0.497960 0.247844 0.171628 W\n0.495594 0.407985 0.585288 W\n0.502241 0.582272 0.086073 W\n0.517186 0.601407 0.831985 W\n0.483443 0.410011 0.330824 W\n0.008222 0.581823 0.960992 W\n0.991773 0.412687 0.458460 W\n0.510426 0.261170 0.916335 W\n0.488016 0.745014 0.416059 W\n0.996670 0.742930 0.543134 W\n0.005814 0.245935 0.045208 W\n0.008148 0.919362 0.876724 W\n0.988071 0.079560 0.374207 W\n0.013103 0.260751 0.790554 W\n0.984161 0.748431 0.288873 W\n0.215033 0.937111 0.520498 O\n0.780533 0.065137 0.022221 O\n0.495355 0.251319 0.543729 O\n0.504340 0.750095 0.045494 O\n0.736494 0.067499 0.892767 O\n0.262358 0.930597 0.391465 O\n0.282415 0.930362 0.653124 O\n0.729050 0.066714 0.153598 O\n0.747335 0.420573 0.803575 O\n0.248708 0.591791 0.304141 O\n0.003501 0.914470 0.588498 O\n0.999512 0.081287 0.090050 O\n0.778306 0.891687 0.657222 O\n0.232468 0.091512 0.156441 O\n0.237567 0.102696 0.896753 O\n0.760669 0.898692 0.395485 O\n0.296135 0.777783 0.852967 O\n0.713884 0.233116 0.351608 O\n0.218818 0.282483 0.606284 O\n0.771207 0.734322 0.108932 O\n0.720231 0.902180 0.525342 O\n0.278608 0.096328 0.026362 O\n0.501075 0.885894 0.720563 O\n0.497627 0.117574 0.220567 O\n0.021626 0.366130 0.738408 O\n0.981625 0.617811 0.240023 O\n0.000840 0.245762 0.674379 O\n0.995478 0.740670 0.175959 O\n0.518065 0.417012 0.872928 O\n0.485829 0.580211 0.370558 O\n0.744056 0.540850 0.695006 O\n0.251112 0.443944 0.194893 O\n0.733154 0.733869 0.978642 O\n0.269514 0.265332 0.476867 O\n0.015244 0.750663 0.916768 O\n0.988526 0.247293 0.414781 O\n0.699431 0.917470 0.269021 O\n0.294475 0.091323 0.768828 O\n0.502218 0.590706 0.629539 O\n0.498548 0.409674 0.130999 O\n0.520517 0.774521 0.784472 O\n0.484862 0.241569 0.284464 O\n0.992705 0.583510 0.500872 O\n0.007015 0.414785 0.002991 O\n0.774880 0.569434 0.567855 O\n0.229454 0.429582 0.069069 O\n0.715743 0.239377 0.611013 O\n0.271392 0.760580 0.112589 O\n0.241317 0.441523 0.806713 O\n0.751765 0.568173 0.306874 O\n0.212729 0.572417 0.690288 O\n0.783062 0.416317 0.191568 O\n0.757968 0.078648 0.765101 O\n0.230862 0.943526 0.265710 O\n0.508576 0.086193 0.959115 O\n0.490823 0.910436 0.458329 O\n0.767506 0.231064 0.481501 O\n0.233382 0.765257 0.983229 O\n0.810390 0.742257 0.848801 O\n0.213043 0.260667 0.347798 O\n0.012323 0.097424 0.830052 O\n0.984107 0.908465 0.329507 O\n0.788972 0.400491 0.935971 O\n0.211727 0.597444 0.433719 O\n0.278316 0.606035 0.562389 O\n0.730232 0.400125 0.065049 O\n0.286405 0.435766 0.939884 O\n0.713507 0.562461 0.438138 O\n",
"nsites": 93,
"nelements": 4,
"elements": [
"Tl",
"P",
"W",
"O"
],
"chemical_system": "O-P-Tl-W",
"density": 6.306386198631051,
"density_atomic": 0.06934857416257897,
"volume": 1341.0513644011373,
"volume_molar": 8.683871056788927,
"formula_full": "Tl1 P4 W20 O68",
"formula_reduced": "TlP4(W5O17)4",
"formula_anonymous": "AB4C20D68",
"energy": -827.7723418700001,
"energy_per_atom": -8.900777869569893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.29634187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.018776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.808000Z",
"spacegroup": 1
},
{
"id": "mp-755065",
"created_at": "2022-09-04T14:39:13.853462Z",
"structure_string": "Ce4 Ti4 O14\n1.0\n0.000000 5.181918 5.181918\n5.181918 0.000000 5.181918\n5.181918 5.181918 0.000000\nCe Ti O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.625000 0.125000 0.125000 Ce\n0.125000 0.125000 0.125000 Ce\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.296951 0.703049 0.703049 O\n0.546951 0.953049 0.953049 O\n0.703049 0.296951 0.703049 O\n0.703049 0.703049 0.296951 O\n0.000000 0.000000 0.000000 O\n0.296951 0.296951 0.703049 O\n0.296951 0.703049 0.296951 O\n0.953049 0.546951 0.953049 O\n0.250000 0.250000 0.250000 O\n0.953049 0.953049 0.546951 O\n0.546951 0.546951 0.953049 O\n0.546951 0.953049 0.546951 O\n0.703049 0.296951 0.296951 O\n0.953049 0.546951 0.546951 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ce",
"Ti",
"O"
],
"chemical_system": "Ce-O-Ti",
"density": 5.823221544837469,
"density_atomic": 0.07905349520182564,
"volume": 278.29256560805345,
"volume_molar": 7.61780455706015,
"formula_full": "Ce4 Ti4 O14",
"formula_reduced": "Ce2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -205.1285816,
"energy_per_atom": -9.324026436363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.5105816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0403503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.363000Z",
"spacegroup": 227
},
{
"id": "mp-19866",
"created_at": "2022-09-04T14:39:14.559561Z",
"structure_string": "U4 Te4 S4\n1.0\n4.214735 0.000000 0.000000\n0.000000 7.684061 0.000000\n0.000000 0.000000 8.961132\nU Te S\n4 4 4\ndirect\n0.250000 0.203795 0.879000 U\n0.750000 0.796205 0.121000 U\n0.250000 0.703795 0.621000 U\n0.750000 0.296205 0.379000 U\n0.250000 0.975397 0.340551 Te\n0.750000 0.524603 0.840551 Te\n0.250000 0.475397 0.159449 Te\n0.750000 0.024603 0.659449 Te\n0.750000 0.149308 0.072287 S\n0.250000 0.350692 0.572287 S\n0.750000 0.649308 0.427713 S\n0.250000 0.850692 0.927713 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Te",
"S"
],
"chemical_system": "S-Te-U",
"density": 9.101942280953876,
"density_atomic": 0.04134826527082749,
"volume": 290.21773758587113,
"volume_molar": 14.564433889923823,
"formula_full": "U4 Te4 S4",
"formula_reduced": "UTeS",
"formula_anonymous": "ABC",
"energy": -90.78349037,
"energy_per_atom": -7.565290864166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.08349037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0091494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.231000Z",
"spacegroup": 62
},
{
"id": "mp-2340",
"created_at": "2022-09-04T14:39:14.568844Z",
"structure_string": "Na6 O6\n1.0\n3.139722 -5.438158 0.000000\n3.139722 5.438158 0.000000\n0.000000 0.000000 4.506937\nNa O\n6 6\ndirect\n0.000000 0.699801 0.500000 Na\n0.300199 0.300199 0.500000 Na\n0.699801 0.000000 0.500000 Na\n0.000000 0.365556 0.000000 Na\n0.634444 0.634444 0.000000 Na\n0.365556 0.000000 0.000000 Na\n0.666667 0.333333 0.327586 O\n0.666667 0.333333 0.672414 O\n0.333333 0.666667 0.672414 O\n0.333333 0.666667 0.327586 O\n0.000000 0.000000 0.829456 O\n0.000000 0.000000 0.170544 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Na",
"O"
],
"chemical_system": "Na-O",
"density": 2.5240027825531435,
"density_atomic": 0.07796985840483886,
"volume": 153.9056277067097,
"volume_molar": 7.723677948383014,
"formula_full": "Na6 O6",
"formula_reduced": "NaO",
"formula_anonymous": "AB",
"energy": -53.3152463,
"energy_per_atom": -4.442937191666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.52524629999999,
"band_gap": 1.7361,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.596000Z",
"spacegroup": 189
},
{
"id": "mp-555467",
"created_at": "2022-09-04T14:39:14.618697Z",
"structure_string": "Sr8 Al4 C4 O12 F20\n1.0\n8.854568 0.000000 0.000000\n0.000000 5.519773 0.000000\n0.000000 3.600780 13.173663\nSr Al C O F\n8 4 4 12 20\ndirect\n0.140765 0.695080 0.588515 Sr\n0.640765 0.304920 0.911485 Sr\n0.391139 0.307912 0.401526 Sr\n0.891139 0.692088 0.098474 Sr\n0.608861 0.692088 0.598474 Sr\n0.859235 0.304920 0.411485 Sr\n0.108861 0.307912 0.901526 Sr\n0.359235 0.695080 0.088515 Sr\n0.871957 0.196898 0.669643 Al\n0.128043 0.803102 0.330357 Al\n0.628043 0.196898 0.169643 Al\n0.371957 0.803102 0.830357 Al\n0.375304 0.174233 0.638553 C\n0.124696 0.174233 0.138553 C\n0.875304 0.825767 0.861447 C\n0.624696 0.825767 0.361447 C\n0.876202 0.996425 0.911205 O\n0.123798 0.003575 0.088795 O\n0.871011 0.881971 0.763279 O\n0.878906 0.590060 0.912407 O\n0.378906 0.409940 0.587593 O\n0.623798 0.996425 0.411205 O\n0.128989 0.118029 0.236721 O\n0.371011 0.118029 0.736721 O\n0.628989 0.881971 0.263279 O\n0.121094 0.409940 0.087593 O\n0.621094 0.590060 0.412407 O\n0.376202 0.003575 0.588795 O\n0.273402 0.669892 0.266066 F\n0.224379 0.894009 0.908727 F\n0.128675 0.489848 0.429964 F\n0.371325 0.489848 0.929964 F\n0.871325 0.510152 0.570036 F\n0.972506 0.674647 0.273709 F\n0.226598 0.669892 0.766066 F\n0.993749 0.913593 0.411227 F\n0.775621 0.105991 0.091273 F\n0.493749 0.086407 0.088773 F\n0.027494 0.325353 0.726291 F\n0.773402 0.330108 0.233934 F\n0.726598 0.330108 0.733934 F\n0.724379 0.105991 0.591273 F\n0.275621 0.894009 0.408727 F\n0.006251 0.086407 0.588773 F\n0.628675 0.510152 0.070036 F\n0.506251 0.913593 0.911227 F\n0.527494 0.674647 0.773709 F\n0.472506 0.325353 0.226291 F\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Sr",
"Al",
"C",
"O",
"F"
],
"chemical_system": "Al-C-F-O-Sr",
"density": 3.685128993433863,
"density_atomic": 0.0745497330499057,
"volume": 643.8654846405344,
"volume_molar": 8.078017872939409,
"formula_full": "Sr8 Al4 C4 O12 F20",
"formula_reduced": "Sr2AlCO3F5",
"formula_anonymous": "ABC2D3E5",
"energy": -331.37206217,
"energy_per_atom": -6.903584628541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.88806217,
"band_gap": 5.2124,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.023000Z",
"spacegroup": 14
},
{
"id": "mp-571038",
"created_at": "2022-09-04T14:39:14.620414Z",
"structure_string": "Hf16 Nb4 Ge16\n1.0\n6.954920 0.000000 0.000000\n0.000000 7.064020 0.000000\n0.000000 0.000000 13.500091\nHf Nb Ge\n16 4 16\ndirect\n0.348937 0.669394 0.875264 Hf\n0.848937 0.830606 0.875264 Hf\n0.651063 0.330606 0.375264 Hf\n0.984684 0.676920 0.095417 Hf\n0.484684 0.823080 0.404583 Hf\n0.515316 0.176920 0.904583 Hf\n0.515316 0.176920 0.595417 Hf\n0.015316 0.323080 0.904583 Hf\n0.151063 0.169394 0.124736 Hf\n0.151063 0.169394 0.375264 Hf\n0.984684 0.676920 0.404583 Hf\n0.651063 0.330606 0.124736 Hf\n0.484684 0.823080 0.095417 Hf\n0.015316 0.323080 0.595417 Hf\n0.348937 0.669394 0.624736 Hf\n0.848937 0.830606 0.624736 Hf\n0.676155 0.503220 0.750000 Nb\n0.176155 0.996780 0.750000 Nb\n0.323845 0.496780 0.250000 Nb\n0.823845 0.003220 0.250000 Nb\n0.691857 0.531541 0.540342 Ge\n0.191857 0.968459 0.959658 Ge\n0.316910 0.350836 0.750000 Ge\n0.808143 0.031541 0.040342 Ge\n0.308143 0.468459 0.040342 Ge\n0.452475 0.108783 0.250000 Ge\n0.683090 0.649164 0.250000 Ge\n0.952475 0.391217 0.250000 Ge\n0.816910 0.149164 0.750000 Ge\n0.691857 0.531541 0.959658 Ge\n0.191857 0.968459 0.540342 Ge\n0.047525 0.608783 0.750000 Ge\n0.308143 0.468459 0.459658 Ge\n0.547525 0.891217 0.750000 Ge\n0.808143 0.031541 0.459658 Ge\n0.183090 0.850836 0.250000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Hf",
"Nb",
"Ge"
],
"chemical_system": "Ge-Hf-Nb",
"density": 10.990152770136422,
"density_atomic": 0.054277738685927696,
"volume": 663.2553395105521,
"volume_molar": 11.095047262094816,
"formula_full": "Hf16 Nb4 Ge16",
"formula_reduced": "Hf4NbGe4",
"formula_anonymous": "AB4C4",
"energy": -299.09786751,
"energy_per_atom": -8.3082740975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.09786751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.641000Z",
"spacegroup": 62
},
{
"id": "mp-1216832",
"created_at": "2022-09-04T14:39:14.641920Z",
"structure_string": "Ti1 Nb1 Bi3 O9\n1.0\n-1.933109 1.933109 12.659587\n1.933109 -1.933109 12.659587\n1.933109 1.933109 -12.659587\nTi Nb Bi O\n1 1 3 9\ndirect\n0.409427 0.409427 0.000000 Ti\n0.589080 0.589080 0.000000 Nb\n0.200744 0.200744 0.000000 Bi\n0.800469 0.800469 0.000000 Bi\n0.986786 0.986786 0.000000 Bi\n0.338978 0.338978 0.000000 O\n0.664895 0.664895 0.000000 O\n0.079019 0.579019 0.500000 O\n0.424521 0.924521 0.500000 O\n0.924521 0.424521 0.500000 O\n0.579019 0.079019 0.500000 O\n0.500140 0.500140 0.000000 O\n0.251205 0.751205 0.500000 O\n0.751205 0.251205 0.500000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Nb-O-Ti",
"density": 8.000427806005778,
"density_atomic": 0.07398366150759665,
"volume": 189.23096957782332,
"volume_molar": 8.139825249635214,
"formula_full": "Ti1 Nb1 Bi3 O9",
"formula_reduced": "TiNb(BiO3)3",
"formula_anonymous": "ABC3D9",
"energy": -107.33994624,
"energy_per_atom": -7.6671390171428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.15694624,
"band_gap": 1.7575000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.786000Z",
"spacegroup": 107
}
]
}