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=formation_energy_per_atom&page=109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=107",
"results": [
{
"id": "mp-759439",
"created_at": "2022-09-04T14:39:11.430208Z",
"structure_string": "Li4 Fe16 P12 O48\n1.0\n6.466090 0.000000 0.000000\n0.000000 9.355516 0.000000\n0.000000 0.170318 14.926241\nLi Fe P O\n4 16 12 48\ndirect\n0.000000 0.163093 0.155175 Li\n0.500000 0.336002 0.322099 Li\n0.500000 0.335089 0.656012 Li\n0.500000 0.330289 0.996255 Li\n0.756885 0.020115 0.665488 Fe\n0.758557 0.006046 0.001017 Fe\n0.763072 0.004301 0.335059 Fe\n0.241443 0.006046 0.001017 Fe\n0.236928 0.004301 0.335059 Fe\n0.243115 0.020115 0.665488 Fe\n0.237807 0.498888 0.163034 Fe\n0.762193 0.498888 0.163034 Fe\n0.235310 0.482985 0.488697 Fe\n0.245030 0.488218 0.835726 Fe\n0.764690 0.482985 0.488697 Fe\n0.754970 0.488218 0.835726 Fe\n0.000000 0.651318 0.676424 Fe\n0.500000 0.852089 0.842072 Fe\n0.500000 0.858214 0.501937 Fe\n0.500000 0.844015 0.174974 Fe\n0.500000 0.179216 0.160205 P\n0.500000 0.174392 0.488714 P\n0.500000 0.174493 0.825183 P\n0.000000 0.324505 0.321259 P\n0.000000 0.328208 0.657501 P\n0.000000 0.320802 0.993351 P\n0.500000 0.674865 0.346799 P\n0.500000 0.674913 0.010853 P\n0.500000 0.684358 0.674899 P\n0.000000 0.820170 0.172559 P\n0.000000 0.816565 0.840074 P\n0.000000 0.825353 0.509490 P\n0.304194 0.114314 0.117536 O\n0.305694 0.109480 0.783116 O\n0.305827 0.106567 0.448496 O\n0.694173 0.106567 0.448496 O\n0.694306 0.109480 0.783116 O\n0.695806 0.114314 0.117536 O\n0.500000 0.141076 0.262461 O\n0.500000 0.143075 0.592950 O\n0.500000 0.137412 0.928372 O\n0.000000 0.158197 0.301470 O\n0.000000 0.153946 0.985768 O\n0.000000 0.163603 0.647950 O\n0.500000 0.344195 0.139352 O\n0.500000 0.340021 0.467733 O\n0.500000 0.341580 0.805253 O\n0.000000 0.361800 0.422213 O\n0.000000 0.361410 0.094934 O\n0.000000 0.382426 0.756113 O\n0.200561 0.377339 0.949409 O\n0.200620 0.383781 0.277965 O\n0.198441 0.389581 0.611877 O\n0.801559 0.389581 0.611877 O\n0.799439 0.377339 0.949409 O\n0.799380 0.383781 0.277965 O\n0.302879 0.617282 0.053277 O\n0.303194 0.618581 0.390630 O\n0.304850 0.617563 0.718833 O\n0.697121 0.617282 0.053277 O\n0.696806 0.618581 0.390630 O\n0.695150 0.617563 0.718833 O\n0.500000 0.646394 0.243076 O\n0.500000 0.647056 0.906346 O\n0.500000 0.660246 0.572997 O\n0.000000 0.656556 0.183037 O\n0.000000 0.649878 0.843559 O\n0.000000 0.659099 0.533066 O\n0.500000 0.848723 0.698945 O\n0.500000 0.846123 0.027455 O\n0.500000 0.845459 0.361504 O\n0.000000 0.860506 0.737814 O\n0.000000 0.868190 0.410334 O\n0.000000 0.881454 0.075614 O\n0.802769 0.875121 0.886089 O\n0.197231 0.875121 0.886089 O\n0.800986 0.883338 0.557363 O\n0.801576 0.880045 0.220981 O\n0.198424 0.880045 0.220981 O\n0.199014 0.883338 0.557363 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.7901341146700527,
"density_atomic": 0.08859925019046072,
"volume": 902.9421787207565,
"volume_molar": 6.79705612299684,
"formula_full": "Li4 Fe16 P12 O48",
"formula_reduced": "LiFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -630.41627161,
"energy_per_atom": -7.880203395124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.34427161,
"band_gap": 2.9119,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.959000Z",
"spacegroup": 6
},
{
"id": "mp-1197493",
"created_at": "2022-09-04T14:39:11.432166Z",
"structure_string": "U4 H100 C48 N4 O32\n1.0\n0.000000 11.050518 0.000000\n0.000000 0.000000 12.915779\n13.810673 0.000000 0.000000\nU H C N O\n4 100 48 4 32\ndirect\n0.894722 0.001078 0.298144 U\n0.105278 0.501078 0.701856 U\n0.394722 0.501078 0.201856 U\n0.605278 0.001078 0.798144 U\n0.314030 0.120598 0.278708 H\n0.685970 0.620598 0.721292 H\n0.814030 0.620598 0.221292 H\n0.185970 0.120598 0.778708 H\n0.270623 0.126164 0.153881 H\n0.729377 0.626164 0.846119 H\n0.770623 0.626164 0.346119 H\n0.229377 0.126164 0.653881 H\n0.233880 0.229720 0.231497 H\n0.766120 0.729720 0.768503 H\n0.733880 0.729720 0.268503 H\n0.266120 0.229720 0.731497 H\n0.802671 0.722059 0.524891 H\n0.197329 0.222059 0.475109 H\n0.302671 0.222059 0.975109 H\n0.697329 0.722059 0.024891 H\n0.944602 0.765929 0.572111 H\n0.055398 0.265929 0.427889 H\n0.444602 0.265929 0.927889 H\n0.555398 0.765929 0.072111 H\n0.806552 0.830613 0.602731 H\n0.193448 0.330613 0.397269 H\n0.306552 0.330613 0.897269 H\n0.693448 0.830613 0.102731 H\n0.502040 0.059414 0.139607 H\n0.497960 0.559414 0.860393 H\n0.002040 0.559414 0.360393 H\n0.997960 0.059414 0.639607 H\n0.558321 0.186853 0.158975 H\n0.441679 0.686853 0.841024 H\n0.058321 0.686853 0.341025 H\n0.941679 0.186853 0.658976 H\n0.600950 0.118299 0.052668 H\n0.399050 0.618299 0.947332 H\n0.100950 0.618299 0.447332 H\n0.899050 0.118299 0.552668 H\n0.721352 0.350075 0.098175 H\n0.278648 0.850075 0.901825 H\n0.221352 0.850075 0.401825 H\n0.778648 0.350075 0.598175 H\n0.739359 0.277551 0.990088 H\n0.260641 0.777551 0.009912 H\n0.239359 0.777551 0.509912 H\n0.760641 0.277551 0.490088 H\n0.702601 0.462194 0.959675 H\n0.297399 0.962194 0.040325 H\n0.202601 0.962194 0.540325 H\n0.797399 0.462194 0.459675 H\n0.835025 0.499765 0.022396 H\n0.164975 0.999765 0.977604 H\n0.335025 0.999765 0.477604 H\n0.664975 0.499765 0.522396 H\n0.847939 0.428531 0.912509 H\n0.152061 0.928531 0.087491 H\n0.347939 0.928531 0.587491 H\n0.652061 0.428531 0.412509 H\n0.015153 0.338427 0.960384 H\n0.984847 0.838427 0.039616 H\n0.515153 0.838427 0.539616 H\n0.484847 0.338427 0.460384 H\n0.064540 0.234745 0.034880 H\n0.935460 0.734745 0.965120 H\n0.564540 0.734745 0.465120 H\n0.435460 0.234745 0.534880 H\n0.012716 0.166813 0.875923 H\n0.987284 0.666813 0.124077 H\n0.512716 0.666813 0.624077 H\n0.487284 0.166813 0.375923 H\n0.900355 0.120735 0.958776 H\n0.099645 0.620735 0.041224 H\n0.400355 0.620735 0.541224 H\n0.599645 0.120735 0.458776 H\n0.866444 0.222324 0.876562 H\n0.133556 0.722324 0.123438 H\n0.366444 0.722324 0.623438 H\n0.633556 0.222324 0.376562 H\n0.044524 0.325561 0.163253 H\n0.955476 0.825561 0.836747 H\n0.544524 0.825561 0.336747 H\n0.455476 0.325561 0.663253 H\n0.970281 0.436089 0.118425 H\n0.029719 0.936089 0.881575 H\n0.470281 0.936089 0.381575 H\n0.529719 0.436089 0.618425 H\n0.936601 0.401516 0.297297 H\n0.063399 0.901516 0.702703 H\n0.436601 0.901516 0.202703 H\n0.563399 0.401516 0.797297 H\n0.796633 0.407875 0.232946 H\n0.203367 0.907875 0.767054 H\n0.296633 0.907875 0.267054 H\n0.703367 0.407875 0.732946 H\n0.858389 0.285618 0.267641 H\n0.141611 0.785618 0.732359 H\n0.358389 0.785618 0.232359 H\n0.641611 0.285618 0.767641 H\n0.871691 0.223428 0.107516 H\n0.128309 0.723428 0.892484 H\n0.371691 0.723428 0.392484 H\n0.628309 0.223428 0.607516 H\n0.780152 0.337810 0.035402 C\n0.219848 0.837810 0.964598 C\n0.280152 0.837810 0.464598 C\n0.719848 0.337810 0.535402 C\n0.794523 0.437660 0.978972 C\n0.205477 0.937660 0.021028 C\n0.294523 0.937660 0.521028 C\n0.705477 0.437660 0.478972 C\n0.986590 0.266462 0.995804 C\n0.013410 0.766462 0.004196 C\n0.486590 0.766462 0.504196 C\n0.513410 0.266462 0.495804 C\n0.937374 0.189690 0.922990 C\n0.062626 0.689690 0.077010 C\n0.437374 0.689690 0.577010 C\n0.562626 0.189690 0.422990 C\n0.955230 0.359309 0.149945 C\n0.044770 0.859309 0.850055 C\n0.455230 0.859309 0.350055 C\n0.544770 0.359309 0.649945 C\n0.880785 0.363787 0.241944 C\n0.119215 0.863787 0.758056 C\n0.380785 0.863787 0.258056 C\n0.619215 0.363787 0.741944 C\n0.124784 0.093322 0.251060 C\n0.875216 0.593322 0.748940 C\n0.624784 0.593322 0.248940 C\n0.375216 0.093322 0.751060 C\n0.869305 0.861981 0.459114 C\n0.130695 0.361981 0.540886 C\n0.369305 0.361981 0.040886 C\n0.630695 0.861981 0.959114 C\n0.688730 0.068333 0.183664 C\n0.311270 0.568333 0.816336 C\n0.188730 0.568333 0.316336 C\n0.811270 0.068333 0.683664 C\n0.243294 0.145164 0.228276 C\n0.756706 0.645164 0.771724 C\n0.743294 0.645164 0.271724 C\n0.256706 0.145164 0.728276 C\n0.856118 0.790513 0.544694 C\n0.143882 0.290513 0.455306 C\n0.356118 0.290513 0.955306 C\n0.643882 0.790513 0.044694 C\n0.580769 0.109792 0.130097 C\n0.419231 0.609792 0.869903 C\n0.080769 0.609792 0.369903 C\n0.919231 0.109792 0.630097 C\n0.896659 0.292778 0.073768 N\n0.103341 0.792778 0.926232 N\n0.396659 0.792778 0.426232 N\n0.603341 0.292778 0.573768 N\n0.864828 0.110610 0.377582 O\n0.135172 0.610610 0.622418 O\n0.364828 0.610610 0.122418 O\n0.635172 0.110610 0.877582 O\n0.924415 0.892398 0.218417 O\n0.075585 0.392398 0.781583 O\n0.424415 0.392398 0.281583 O\n0.575585 0.892398 0.718417 O\n0.116084 0.028250 0.320561 O\n0.883916 0.528250 0.679439 O\n0.616084 0.528250 0.179439 O\n0.383916 0.028250 0.820561 O\n0.030845 0.114354 0.200316 O\n0.969155 0.614354 0.799684 O\n0.530845 0.614354 0.299684 O\n0.469155 0.114354 0.700316 O\n0.972730 0.900652 0.437654 O\n0.027270 0.400652 0.562346 O\n0.472730 0.400652 0.062346 O\n0.527270 0.900652 0.937654 O\n0.777091 0.885851 0.407326 O\n0.222909 0.385851 0.592674 O\n0.277091 0.385851 0.092674 O\n0.722909 0.885851 0.907326 O\n0.794786 0.104870 0.165943 O\n0.205214 0.604870 0.834056 O\n0.294786 0.604870 0.334056 O\n0.705214 0.104870 0.665944 O\n0.677648 0.998410 0.248430 O\n0.322352 0.498410 0.751570 O\n0.177648 0.498410 0.251570 O\n0.822352 0.998410 0.748430 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"U",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-U",
"density": 1.8511696815333551,
"density_atomic": 0.09537614510670384,
"volume": 1971.1427819783605,
"volume_molar": 6.314095367623232,
"formula_full": "U4 H100 C48 N4 O32",
"formula_reduced": "UH25C12NO8",
"formula_anonymous": "ABC8D12E25",
"energy": -1158.75197484,
"energy_per_atom": -6.163574334255319,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1135.32397484,
"band_gap": 2.4013,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.652000Z",
"spacegroup": 33
},
{
"id": "mp-3193",
"created_at": "2022-09-04T14:39:11.432034Z",
"structure_string": "Na8 Si8 O20\n1.0\n4.920576 0.000000 0.000000\n0.000000 8.221253 0.000000\n0.000000 3.065294 12.082815\nNa Si O\n8 8 20\ndirect\n0.753863 0.620664 0.442541 Na\n0.253863 0.379336 0.057459 Na\n0.246137 0.379336 0.557459 Na\n0.746137 0.620664 0.942541 Na\n0.226410 0.864661 0.471701 Na\n0.726410 0.135339 0.028299 Na\n0.773590 0.135339 0.528299 Na\n0.273590 0.864661 0.971701 Na\n0.188427 0.972460 0.182558 Si\n0.688427 0.027540 0.317442 Si\n0.811573 0.027540 0.817442 Si\n0.311573 0.972460 0.682558 Si\n0.291868 0.596769 0.277213 Si\n0.791868 0.403231 0.222787 Si\n0.708132 0.403231 0.722787 Si\n0.208132 0.596769 0.777213 Si\n0.251519 0.093337 0.563972 O\n0.751519 0.906663 0.936028 O\n0.748481 0.906663 0.436028 O\n0.248481 0.093337 0.063972 O\n0.269928 0.608566 0.901206 O\n0.769928 0.391434 0.598794 O\n0.730072 0.391434 0.098794 O\n0.230072 0.608566 0.401206 O\n0.253192 0.774360 0.680909 O\n0.753192 0.225640 0.819091 O\n0.746808 0.225640 0.319091 O\n0.246808 0.774360 0.180909 O\n0.884285 0.544817 0.767797 O\n0.384285 0.455183 0.732203 O\n0.115715 0.455183 0.232203 O\n0.615715 0.544817 0.267797 O\n0.863296 0.985462 0.214456 O\n0.363296 0.014538 0.285544 O\n0.136704 0.014538 0.785544 O\n0.636704 0.985462 0.714456 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.475200090175199,
"density_atomic": 0.07365130008164655,
"volume": 488.7897424769421,
"volume_molar": 8.176557309000822,
"formula_full": "Na8 Si8 O20",
"formula_reduced": "Na2Si2O5",
"formula_anonymous": "A2B2C5",
"energy": -257.47538859,
"energy_per_atom": -7.152094127500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.73538859,
"band_gap": 4.4712,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.520000Z",
"spacegroup": 14
},
{
"id": "mp-1226424",
"created_at": "2022-09-04T14:39:11.433863Z",
"structure_string": "Cs6 Er10 P12 S48\n1.0\n6.540109 8.078018 0.000000\n-6.540109 8.078018 0.000000\n0.000000 4.810077 20.303789\nCs Er P S\n6 10 12 48\ndirect\n0.200093 0.436584 0.790893 Cs\n0.563170 0.800180 0.709441 Cs\n0.800180 0.563170 0.209441 Cs\n0.436584 0.200093 0.290893 Cs\n0.987774 0.498808 0.528967 Cs\n0.498808 0.987774 0.028967 Cs\n0.944783 0.054202 0.750417 Er\n0.054202 0.944783 0.250417 Er\n0.710629 0.489795 0.927356 Er\n0.510572 0.289525 0.572228 Er\n0.289525 0.510572 0.072228 Er\n0.489795 0.710629 0.427356 Er\n0.069399 0.827139 0.932739 Er\n0.172693 0.930966 0.566864 Er\n0.930966 0.172693 0.066864 Er\n0.827139 0.069399 0.432739 Er\n0.349885 0.610834 0.594364 P\n0.388940 0.650628 0.905478 P\n0.650628 0.388940 0.405478 P\n0.610834 0.349885 0.094364 P\n0.851689 0.755065 0.838602 P\n0.245703 0.147948 0.661241 P\n0.147948 0.245703 0.161241 P\n0.755065 0.851689 0.338602 P\n0.912966 0.172827 0.898544 P\n0.827349 0.086850 0.601323 P\n0.086850 0.827349 0.101323 P\n0.172827 0.912966 0.398544 P\n0.043106 0.788096 0.806687 S\n0.211666 0.957187 0.693361 S\n0.957187 0.211666 0.193361 S\n0.788096 0.043106 0.306687 S\n0.222786 0.564999 0.942134 S\n0.434855 0.777237 0.558017 S\n0.777237 0.434855 0.058017 S\n0.564999 0.222786 0.442134 S\n0.472386 0.483937 0.652284 S\n0.516124 0.527660 0.847847 S\n0.527660 0.516124 0.347847 S\n0.483937 0.472386 0.152284 S\n0.333866 0.523340 0.514767 S\n0.476595 0.665887 0.985311 S\n0.665887 0.476595 0.485311 S\n0.523340 0.333866 0.014767 S\n0.824552 0.595188 0.802510 S\n0.404657 0.175581 0.697519 S\n0.175581 0.404657 0.197519 S\n0.595188 0.824552 0.302510 S\n0.836776 0.700676 0.939915 S\n0.298987 0.163499 0.560018 S\n0.163499 0.298987 0.060018 S\n0.700676 0.836776 0.439915 S\n0.779703 0.256466 0.836834 S\n0.743602 0.220546 0.663079 S\n0.220546 0.743602 0.163079 S\n0.256466 0.779703 0.336834 S\n0.164387 0.677175 0.639629 S\n0.322534 0.835405 0.860389 S\n0.835405 0.322534 0.360389 S\n0.677175 0.164387 0.139629 S\n0.067132 0.269356 0.684856 S\n0.730827 0.932896 0.815266 S\n0.932896 0.730827 0.315266 S\n0.269356 0.067132 0.184856 S\n0.965926 0.318753 0.937064 S\n0.681204 0.034006 0.563016 S\n0.034006 0.681204 0.063016 S\n0.318753 0.965926 0.437064 S\n0.927289 0.916548 0.649811 S\n0.083335 0.072683 0.850212 S\n0.072683 0.083335 0.350212 S\n0.916548 0.927289 0.149811 S\n0.961031 0.156781 0.523568 S\n0.843522 0.038954 0.976469 S\n0.038954 0.843522 0.476469 S\n0.156781 0.961031 0.023568 S\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Cs",
"Er",
"P",
"S"
],
"chemical_system": "Cs-Er-P-S",
"density": 3.3908485686808,
"density_atomic": 0.035425558190623666,
"volume": 2145.3437541067583,
"volume_molar": 16.999423770812797,
"formula_full": "Cs6 Er10 P12 S48",
"formula_reduced": "Cs3Er5(PS4)6",
"formula_anonymous": "A3B5C6D24",
"energy": -419.75436143,
"energy_per_atom": -5.523083703026316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.61036143,
"band_gap": 2.2701,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0132037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.058000Z",
"spacegroup": 9
},
{
"id": "mp-1028005",
"created_at": "2022-09-04T14:39:11.438082Z",
"structure_string": "Mg14 Zn1 Mo1\n1.0\n6.270826 0.000000 -0.000000\n-3.135413 5.430694 -0.000000\n0.000000 0.000000 9.875226\nMg Zn Mo\n14 1 1\ndirect\n0.166655 0.833327 0.125000 Mg\n0.168469 0.834234 0.625000 Mg\n0.666673 0.333345 0.125000 Mg\n0.665766 0.331531 0.625000 Mg\n0.666673 0.833327 0.125000 Mg\n0.665766 0.834234 0.625000 Mg\n0.326249 0.173751 0.378726 Mg\n0.326249 0.173751 0.871274 Mg\n0.326249 0.652499 0.378726 Mg\n0.326249 0.652499 0.871274 Mg\n0.847501 0.173751 0.378726 Mg\n0.847501 0.173751 0.871274 Mg\n0.833333 0.666667 0.375951 Mg\n0.833333 0.666667 0.874049 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Mo"
],
"chemical_system": "Mg-Mo-Zn",
"density": 2.4768285732403346,
"density_atomic": 0.0475765401600748,
"volume": 336.30020060657654,
"volume_molar": 12.657794660431508,
"formula_full": "Mg14 Zn1 Mo1",
"formula_reduced": "Mg14ZnMo",
"formula_anonymous": "ABC14",
"energy": -33.08635689,
"energy_per_atom": -2.067897305625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.08635689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.543000Z",
"spacegroup": 187
},
{
"id": "mp-1044452",
"created_at": "2022-09-04T14:39:11.445557Z",
"structure_string": "Mo12 O28\n1.0\n5.701100 0.000000 0.000000\n0.000000 11.494702 0.000000\n0.000000 0.000000 11.051133\nMo O\n12 28\ndirect\n0.289460 0.021693 0.311516 Mo\n0.789460 0.978307 0.188484 Mo\n0.710540 0.521693 0.688484 Mo\n0.210540 0.478307 0.811516 Mo\n0.293059 0.750000 0.231097 Mo\n0.793059 0.250000 0.268903 Mo\n0.706941 0.250000 0.768903 Mo\n0.206941 0.750000 0.731097 Mo\n0.789460 0.521693 0.188484 Mo\n0.289460 0.478307 0.311516 Mo\n0.210540 0.021693 0.811516 Mo\n0.710540 0.978307 0.688484 Mo\n0.939180 0.109055 0.733021 O\n0.439180 0.890945 0.766979 O\n0.060820 0.609055 0.266979 O\n0.560820 0.390945 0.233021 O\n0.060820 0.890945 0.266979 O\n0.560820 0.109055 0.233021 O\n0.939180 0.390945 0.733021 O\n0.439180 0.609055 0.766979 O\n0.476977 0.108997 0.729118 O\n0.976977 0.891003 0.770882 O\n0.523023 0.608997 0.270882 O\n0.023023 0.391003 0.229118 O\n0.523023 0.891003 0.270882 O\n0.023023 0.108997 0.229118 O\n0.476977 0.391003 0.729118 O\n0.976977 0.608997 0.770882 O\n0.203063 0.750000 0.571878 O\n0.703063 0.250000 0.928122 O\n0.796937 0.250000 0.428122 O\n0.296937 0.750000 0.071878 O\n0.221224 0.444057 0.960994 O\n0.721224 0.555943 0.539006 O\n0.778776 0.944057 0.039006 O\n0.278776 0.055943 0.460994 O\n0.778776 0.555943 0.039006 O\n0.278776 0.444057 0.460994 O\n0.221224 0.055943 0.960994 O\n0.721224 0.944057 0.539006 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 3.666957363149855,
"density_atomic": 0.05523276821335789,
"volume": 724.2077718336434,
"volume_molar": 10.90320285367041,
"formula_full": "Mo12 O28",
"formula_reduced": "Mo3O7",
"formula_anonymous": "A3B7",
"energy": -339.44284292,
"energy_per_atom": -8.486071073,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.78284292,
"band_gap": 0.9078,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.982000Z",
"spacegroup": 62
},
{
"id": "mp-1018713",
"created_at": "2022-09-04T14:39:11.446776Z",
"structure_string": "Hf2 Cu2 Sn2\n1.0\n2.246056 -3.890283 0.000000\n2.246056 3.890283 0.000000\n0.000000 0.000000 6.400907\nHf Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.499189 Hf\n0.000000 0.000000 0.999189 Hf\n0.666667 0.333333 0.196948 Cu\n0.333333 0.666667 0.696948 Cu\n0.666667 0.333333 0.755664 Sn\n0.333333 0.666667 0.255664 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Cu",
"Sn"
],
"chemical_system": "Cu-Hf-Sn",
"density": 10.710440401772809,
"density_atomic": 0.053638665202128274,
"volume": 111.85960682261594,
"volume_molar": 11.227238294067494,
"formula_full": "Hf2 Cu2 Sn2",
"formula_reduced": "HfCuSn",
"formula_anonymous": "ABC",
"energy": -37.74658425,
"energy_per_atom": -6.291097375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.74658425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.857000Z",
"spacegroup": 186
},
{
"id": "mp-1177647",
"created_at": "2022-09-04T14:39:11.450401Z",
"structure_string": "Li9 Ni21 O36\n1.0\n4.975771 0.000000 0.000000\n-2.469890 4.324562 0.000000\n-0.030784 -0.115391 28.648463\nLi Ni O\n9 21 36\ndirect\n0.833417 0.668014 0.001518 Li\n0.840295 0.660232 0.498921 Li\n0.832986 0.334913 0.334533 Li\n0.833189 0.326391 0.832216 Li\n0.829148 0.994951 0.165834 Li\n0.166000 0.997411 0.083629 Li\n0.162990 0.666857 0.667902 Li\n0.166887 0.666687 0.416669 Li\n0.161824 0.322838 0.749975 Li\n0.841333 0.674920 0.750299 Ni\n0.833034 0.668684 0.249880 Ni\n0.842273 0.336928 0.083068 Ni\n0.829294 0.327117 0.583492 Ni\n0.843694 0.004710 0.416662 Ni\n0.833109 0.000423 0.916628 Ni\n0.490534 0.328121 0.916691 Ni\n0.492789 0.329913 0.416689 Ni\n0.487518 0.331308 0.668677 Ni\n0.493524 0.323850 0.164853 Ni\n0.490594 0.995494 0.250027 Ni\n0.501052 0.998866 0.750252 Ni\n0.491691 0.002962 0.001620 Ni\n0.491870 0.993227 0.498009 Ni\n0.496965 0.665712 0.583176 Ni\n0.490336 0.661271 0.083005 Ni\n0.492857 0.671711 0.335104 Ni\n0.162512 0.003894 0.583259 Ni\n0.495342 0.656970 0.831775 Ni\n0.162269 0.664538 0.916533 Ni\n0.162379 0.332407 0.249973 Ni\n0.803677 0.631552 0.620146 O\n0.797103 0.634707 0.119442 O\n0.804859 0.632000 0.879549 O\n0.797392 0.660692 0.380230 O\n0.795352 0.330866 0.954903 O\n0.797778 0.300930 0.453221 O\n0.800117 0.298586 0.212520 O\n0.807478 0.344909 0.713622 O\n0.538136 0.342919 0.045394 O\n0.541249 0.361776 0.787616 O\n0.530083 0.328182 0.543614 O\n0.515107 0.370848 0.288586 O\n0.798536 0.001077 0.288087 O\n0.802982 0.973694 0.787199 O\n0.817968 0.987763 0.548522 O\n0.795908 0.992401 0.046681 O\n0.538977 0.013914 0.379229 O\n0.541168 0.029036 0.121025 O\n0.520648 0.983355 0.877138 O\n0.460863 0.002468 0.622766 O\n0.168301 0.991166 0.952100 O\n0.176266 0.014811 0.452658 O\n0.527805 0.675309 0.712859 O\n0.169120 0.012746 0.214377 O\n0.543094 0.693848 0.454651 O\n0.514606 0.647787 0.210323 O\n0.183648 0.984854 0.713546 O\n0.506314 0.698958 0.955326 O\n0.171653 0.659500 0.285605 O\n0.179665 0.685595 0.785974 O\n0.188475 0.697496 0.545769 O\n0.173076 0.660832 0.047047 O\n0.177685 0.346657 0.618839 O\n0.175445 0.346531 0.119032 O\n0.173744 0.348125 0.880705 O\n0.175823 0.329475 0.380531 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.039890355013836,
"density_atomic": 0.10706316952977396,
"volume": 616.4584916538043,
"volume_molar": 5.624848196115902,
"formula_full": "Li9 Ni21 O36",
"formula_reduced": "Li3Ni7O12",
"formula_anonymous": "A3B7C12",
"energy": -397.29482698,
"energy_per_atom": -6.01961859060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.20182698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9966515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.593000Z",
"spacegroup": 1
},
{
"id": "mp-1098",
"created_at": "2022-09-04T14:39:11.476410Z",
"structure_string": "Yb8 As6\n1.0\n-4.440857 4.440857 4.440857\n4.440857 -4.440857 4.440857\n4.440857 4.440857 -4.440857\nYb As\n8 6\ndirect\n0.143799 0.500000 0.000000 Yb\n0.500000 0.000000 0.643799 Yb\n0.356201 0.356201 0.356201 Yb\n0.000000 0.143799 0.500000 Yb\n0.856201 0.856201 0.856201 Yb\n0.000000 0.643799 0.500000 Yb\n0.643799 0.500000 0.000000 Yb\n0.500000 0.000000 0.143799 Yb\n0.875000 0.250000 0.125000 As\n0.125000 0.875000 0.250000 As\n0.375000 0.625000 0.750000 As\n0.250000 0.125000 0.875000 As\n0.750000 0.375000 0.625000 As\n0.625000 0.750000 0.375000 As\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Yb",
"As"
],
"chemical_system": "As-Yb",
"density": 8.692655231607548,
"density_atomic": 0.03996388294949278,
"volume": 350.31630979636043,
"volume_molar": 15.068958057981783,
"formula_full": "Yb8 As6",
"formula_reduced": "Yb4As3",
"formula_anonymous": "A3B4",
"energy": -56.57391692,
"energy_per_atom": -4.040994065714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.57391692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.261000Z",
"spacegroup": 220
},
{
"id": "mp-697128",
"created_at": "2022-09-04T14:39:11.484965Z",
"structure_string": "K1 Ca2 P4 H11 O18\n1.0\n-5.700832 0.000000 0.000000\n2.685314 5.758227 0.000000\n-1.201688 -2.607975 -11.945655\nK Ca P H O\n1 2 4 11 18\ndirect\n0.510884 0.014424 0.465684 K\n0.996640 0.293835 0.094608 Ca\n0.003226 0.699048 0.894514 Ca\n0.858272 0.627182 0.361824 P\n0.499387 0.208628 0.900192 P\n0.504612 0.788044 0.089848 P\n0.165702 0.383286 0.633502 P\n0.010638 0.501045 0.498361 H\n0.968678 0.936263 0.699853 H\n0.734497 0.688233 0.692494 H\n0.523230 0.501893 0.487911 H\n0.633990 0.592034 0.187518 H\n0.376292 0.070435 0.192077 H\n0.623628 0.933183 0.791692 H\n0.367980 0.410010 0.807379 H\n0.262199 0.311081 0.301345 H\n0.023510 0.019435 0.515890 H\n0.043316 0.057055 0.297440 H\n0.949330 0.408079 0.576968 O\n0.752195 0.317308 0.963820 O\n0.858835 0.557522 0.234094 O\n0.850301 0.827520 0.747063 O\n0.903045 0.892677 0.401640 O\n0.534461 0.035250 0.170936 O\n0.533604 0.401952 0.830847 O\n0.580781 0.460503 0.401781 O\n0.245542 0.138089 0.963736 O\n0.761551 0.855935 0.029245 O\n0.438706 0.536725 0.596254 O\n0.470253 0.605014 0.166095 O\n0.116759 0.105654 0.593113 O\n0.464911 0.966531 0.813374 O\n0.152665 0.167271 0.247943 O\n0.141011 0.427618 0.760769 O\n0.254773 0.672555 0.023673 O\n0.068895 0.588885 0.416048 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"K",
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-K-O-P",
"density": 2.296108223124561,
"density_atomic": 0.0918048253141707,
"volume": 392.13625075590835,
"volume_molar": 6.559721386529823,
"formula_full": "K1 Ca2 P4 H11 O18",
"formula_reduced": "KCa2P4H11O18",
"formula_anonymous": "AB2C4D11E18",
"energy": -232.6732187,
"energy_per_atom": -6.463144963888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.3072187,
"band_gap": 5.279100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.135000Z",
"spacegroup": 1
},
{
"id": "mp-560254",
"created_at": "2022-09-04T14:39:11.485661Z",
"structure_string": "Rb4 H12 W4 O28\n1.0\n6.541848 0.000000 0.000000\n-2.102857 8.013776 0.000000\n-0.647565 -3.931944 12.029665\nRb H W O\n4 12 4 28\ndirect\n0.216001 0.242519 0.860700 Rb\n0.098629 0.262494 0.539111 Rb\n0.783999 0.757481 0.139300 Rb\n0.901371 0.737506 0.460889 Rb\n0.397530 0.006910 0.082222 H\n0.603380 0.574817 0.666843 H\n0.362089 0.691318 0.275316 H\n0.673100 0.491428 0.812590 H\n0.326900 0.508572 0.187410 H\n0.781096 0.749551 0.728060 H\n0.602470 0.993090 0.917778 H\n0.218904 0.250449 0.271940 H\n0.637911 0.308682 0.724684 H\n0.164562 0.022921 0.065523 H\n0.396620 0.425183 0.333157 H\n0.835438 0.977079 0.934477 H\n0.184327 0.707063 0.875416 W\n0.560514 0.125030 0.342411 W\n0.439486 0.874970 0.657589 W\n0.815673 0.292937 0.124584 W\n0.762218 0.363651 0.411673 O\n0.573899 0.325798 0.040565 O\n0.783546 0.397616 0.004339 O\n0.714467 0.059172 0.731070 O\n0.643790 0.292589 0.494476 O\n0.356210 0.707411 0.505524 O\n0.334605 0.304853 0.336728 O\n0.237782 0.636349 0.588327 O\n0.113515 0.299516 0.090269 O\n0.573283 0.405476 0.748436 O\n0.266110 0.963740 0.027271 O\n0.426717 0.594524 0.251564 O\n0.665395 0.695147 0.663272 O\n0.887122 0.486946 0.238101 O\n0.734725 0.994186 0.349064 O\n0.305211 0.996982 0.393578 O\n0.112878 0.513054 0.761899 O\n0.610590 0.142476 0.190268 O\n0.285533 0.940828 0.268930 O\n0.265275 0.005814 0.650936 O\n0.694789 0.003018 0.606422 O\n0.216454 0.602384 0.995661 O\n0.733890 0.036260 0.972729 O\n0.957625 0.827074 0.845608 O\n0.886485 0.700484 0.909731 O\n0.389410 0.857524 0.809732 O\n0.042375 0.172926 0.154392 O\n0.426101 0.674202 0.959435 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"H",
"W",
"O"
],
"chemical_system": "H-O-Rb-W",
"density": 4.047802161208972,
"density_atomic": 0.07611146056200713,
"volume": 630.6540387685105,
"volume_molar": 7.91226540068014,
"formula_full": "Rb4 H12 W4 O28",
"formula_reduced": "RbH3WO7",
"formula_anonymous": "ABC3D7",
"energy": -307.00308402,
"energy_per_atom": -6.39589758375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.01508402,
"band_gap": 3.1943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.304000Z",
"spacegroup": 2
},
{
"id": "mp-1207926",
"created_at": "2022-09-04T14:39:11.500600Z",
"structure_string": "Yb2 Fe2 C12 N12 O8\n1.0\n3.823976 -6.687107 0.000000\n3.823976 6.687107 0.000000\n0.000000 0.000000 13.199385\nYb Fe C N O\n2 2 12 12 8\ndirect\n0.666003 0.333997 0.250000 Yb\n0.333997 0.666003 0.750000 Yb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.869573 0.130427 0.068386 C\n0.130427 0.869573 0.931615 C\n0.130427 0.869573 0.568386 C\n0.869573 0.130427 0.431615 C\n0.867096 0.768758 0.090542 C\n0.132904 0.231242 0.909458 C\n0.132904 0.231242 0.590542 C\n0.231242 0.132904 0.409458 C\n0.867096 0.768758 0.409458 C\n0.768758 0.867096 0.590542 C\n0.768758 0.867096 0.909458 C\n0.231242 0.132904 0.090542 C\n0.789606 0.624641 0.140894 N\n0.210394 0.375359 0.859106 N\n0.210394 0.375359 0.640894 N\n0.375359 0.210394 0.359106 N\n0.789606 0.624641 0.359106 N\n0.624641 0.789606 0.640894 N\n0.624641 0.789606 0.859106 N\n0.375359 0.210394 0.140894 N\n0.793523 0.206477 0.112066 N\n0.206477 0.793523 0.887934 N\n0.206477 0.793523 0.612066 N\n0.793523 0.206477 0.387934 N\n0.164115 0.569722 0.250000 O\n0.835885 0.430278 0.750000 O\n0.430278 0.835885 0.250000 O\n0.569722 0.164115 0.750000 O\n0.324367 0.675633 0.172767 O\n0.675633 0.324367 0.827233 O\n0.675633 0.324367 0.672767 O\n0.324367 0.675633 0.327233 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Yb",
"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-N-O-Yb",
"density": 2.208898382741321,
"density_atomic": 0.05332923800021568,
"volume": 675.0518355400916,
"volume_molar": 11.292381038663338,
"formula_full": "Yb2 Fe2 C12 N12 O8",
"formula_reduced": "YbFeC6(N3O2)2",
"formula_anonymous": "ABC4D6E6",
"energy": -262.4355168,
"energy_per_atom": -7.289875466666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.8715168,
"band_gap": 2.6788,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0578749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.177000Z",
"spacegroup": 63
}
]
}