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=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=48",
"results": [
{
"id": "mp-1209730",
"created_at": "2022-09-04T14:47:05.500896Z",
"structure_string": "Tb2 H16 C42 O20 F30\n1.0\n7.831440 0.000000 0.000000\n-1.775165 9.629494 0.000000\n-2.298001 -1.195864 17.427270\nTb H C O F\n2 16 42 20 30\ndirect\n0.058929 0.714826 0.059545 Tb\n0.941071 0.285174 0.940455 Tb\n0.693446 0.655152 0.083082 H\n0.306554 0.344848 0.916918 H\n0.041390 0.004760 0.909396 H\n0.958610 0.995240 0.090604 H\n0.322597 0.326622 0.006842 H\n0.677403 0.673378 0.993158 H\n0.208738 0.090057 0.962541 H\n0.791262 0.909943 0.037459 H\n0.426190 0.703968 0.161902 H\n0.573810 0.296032 0.838098 H\n0.274244 0.708071 0.212423 H\n0.725756 0.291929 0.787577 H\n0.692264 0.418445 0.022740 H\n0.307736 0.581555 0.977260 H\n0.611506 0.254059 0.022505 H\n0.388494 0.745941 0.977495 H\n0.429474 0.058306 0.168578 C\n0.570526 0.941694 0.831422 C\n0.239705 0.429607 0.352757 C\n0.760295 0.570393 0.647243 C\n0.557545 0.087467 0.327349 C\n0.442455 0.912533 0.672651 C\n0.299580 0.394425 0.223301 C\n0.700420 0.605575 0.776699 C\n0.180241 0.286735 0.791396 C\n0.819759 0.713265 0.208604 C\n0.039539 0.795856 0.418740 C\n0.960461 0.204144 0.581260 C\n0.012382 0.767469 0.339484 C\n0.987618 0.232531 0.660516 C\n0.293672 0.246828 0.662795 C\n0.706328 0.753172 0.337205 C\n0.316733 0.051233 0.224185 C\n0.683267 0.948767 0.775815 C\n0.359361 0.417644 0.301707 C\n0.640639 0.582356 0.698293 C\n0.061136 0.361550 0.108569 C\n0.938864 0.638450 0.891431 C\n0.377951 0.068090 0.302463 C\n0.622049 0.931910 0.697537 C\n0.608634 0.081000 0.195358 C\n0.391366 0.919000 0.804642 C\n0.270303 0.218446 0.583427 C\n0.729697 0.781554 0.416573 C\n0.673443 0.092440 0.273361 C\n0.326557 0.907560 0.726639 C\n0.122976 0.382575 0.194054 C\n0.877024 0.617425 0.805946 C\n0.102185 0.196042 0.542253 C\n0.897815 0.803958 0.457747 C\n0.006661 0.395875 0.246127 C\n0.993339 0.604125 0.753873 C\n0.062221 0.418139 0.324877 C\n0.937779 0.581861 0.675123 C\n0.358269 0.040097 0.083467 C\n0.641731 0.959903 0.916533 C\n0.154446 0.254915 0.705005 C\n0.845554 0.745085 0.294995 C\n0.298853 0.699915 0.159903 O\n0.701147 0.300085 0.840097 O\n0.732744 0.623089 0.033444 O\n0.267256 0.376911 0.966556 O\n0.407515 0.135823 0.040577 O\n0.592485 0.864177 0.959423 O\n0.039954 0.241167 0.075634 O\n0.960046 0.758833 0.924366 O\n0.033629 0.466834 0.072321 O\n0.966371 0.533166 0.927679 O\n0.249096 0.929264 0.060972 O\n0.750904 0.070736 0.939028 O\n0.099985 0.098397 0.929123 O\n0.900015 0.901603 0.070877 O\n0.695160 0.324799 0.001020 O\n0.304840 0.675201 0.998980 O\n0.043385 0.301088 0.820763 O\n0.956615 0.698912 0.179237 O\n0.331846 0.298369 0.829288 O\n0.668154 0.701631 0.170712 O\n0.265266 0.066740 0.354243 F\n0.734734 0.933260 0.645757 F\n0.161113 0.763057 0.308491 F\n0.838887 0.236943 0.691509 F\n0.409117 0.212750 0.546542 F\n0.590883 0.787250 0.453458 F\n0.140741 0.030657 0.203284 F\n0.859259 0.969343 0.796716 F\n0.295666 0.452899 0.428479 F\n0.704334 0.547101 0.571521 F\n0.202484 0.815643 0.457511 F\n0.797516 0.184357 0.542489 F\n0.418427 0.386328 0.174660 F\n0.581573 0.613672 0.825340 F\n0.531043 0.429142 0.328729 F\n0.468957 0.570858 0.671271 F\n0.847379 0.109225 0.297267 F\n0.152621 0.890775 0.702733 F\n0.834008 0.386430 0.220461 F\n0.165992 0.613570 0.779539 F\n0.076339 0.166476 0.466055 F\n0.923661 0.833524 0.533945 F\n0.461928 0.267106 0.697341 F\n0.538072 0.732894 0.302659 F\n0.053768 0.571381 0.625866 F\n0.946232 0.428619 0.374134 F\n0.725793 0.091359 0.145043 F\n0.274207 0.908641 0.854957 F\n0.618154 0.101401 0.402624 F\n0.381846 0.898599 0.597376 F\n",
"nsites": 110,
"nelements": 5,
"elements": [
"Tb",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-H-O-Tb",
"density": 2.1837889836150244,
"density_atomic": 0.08369860766912222,
"volume": 1314.2393053281432,
"volume_molar": 7.195030990009725,
"formula_full": "Tb2 H16 C42 O20 F30",
"formula_reduced": "TbH8C21(O2F3)5",
"formula_anonymous": "AB8C10D15E21",
"energy": -743.41774588,
"energy_per_atom": -6.758343144363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.81774588,
"band_gap": 3.5923000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.662000Z",
"spacegroup": 2
},
{
"id": "mp-1221337",
"created_at": "2022-09-04T14:47:05.517224Z",
"structure_string": "Na4 Ti14 O30\n1.0\n1.883502 7.673878 0.000000\n-1.883502 7.673878 0.000000\n0.000000 2.265857 21.294784\nNa Ti O\n4 14 30\ndirect\n0.998099 0.998099 0.005257 Na\n0.064171 0.064171 0.815952 Na\n0.034546 0.034546 0.395768 Na\n0.965413 0.965413 0.601092 Na\n0.642197 0.642197 0.099649 Ti\n0.359525 0.359525 0.901438 Ti\n0.376834 0.376834 0.325441 Ti\n0.622883 0.622883 0.670508 Ti\n0.255034 0.255034 0.187968 Ti\n0.747492 0.747492 0.812449 Ti\n0.723314 0.723314 0.381781 Ti\n0.277603 0.277603 0.615954 Ti\n0.303859 0.303859 0.044928 Ti\n0.695021 0.695021 0.955897 Ti\n0.333357 0.333357 0.472153 Ti\n0.667587 0.667587 0.525369 Ti\n0.596465 0.596465 0.241380 Ti\n0.400319 0.400319 0.755309 Ti\n0.179042 0.179042 0.096872 O\n0.821758 0.821758 0.900745 O\n0.625029 0.625029 0.448808 O\n0.373763 0.373763 0.552407 O\n0.426179 0.426179 0.414074 O\n0.574611 0.574611 0.588469 O\n0.657021 0.657021 0.319889 O\n0.344605 0.344605 0.679912 O\n0.795496 0.795496 0.471948 O\n0.202412 0.202412 0.531485 O\n0.346951 0.346951 0.118690 O\n0.651080 0.651080 0.879201 O\n0.315036 0.315036 0.253321 O\n0.680037 0.680037 0.751052 O\n0.255405 0.255405 0.392003 O\n0.744580 0.744580 0.610674 O\n0.552670 0.552670 0.157659 O\n0.451784 0.451784 0.842900 O\n0.720856 0.720856 0.176624 O\n0.280632 0.280632 0.821119 O\n0.772665 0.772665 0.036021 O\n0.227396 0.227396 0.959859 O\n0.489432 0.489432 0.288027 O\n0.512730 0.512730 0.716222 O\n0.129138 0.129138 0.232925 O\n0.874085 0.874085 0.767029 O\n0.849716 0.849716 0.337935 O\n0.150250 0.150250 0.664592 O\n0.598451 0.598451 0.017363 O\n0.402470 0.402470 0.980885 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.350534795996636,
"density_atomic": 0.07797529497021466,
"volume": 615.5795886163079,
"volume_molar": 7.723139440896458,
"formula_full": "Na4 Ti14 O30",
"formula_reduced": "Na2Ti7O15",
"formula_anonymous": "A2B7C15",
"energy": -423.9721001600001,
"energy_per_atom": -8.832752086666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.36210016000007,
"band_gap": 2.6994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.110000Z",
"spacegroup": 8
},
{
"id": "mp-1022195",
"created_at": "2022-09-04T14:47:05.549003Z",
"structure_string": "Mg12 Fe2 W2\n1.0\n4.848445 0.000000 0.000000\n0.000000 5.820471 0.000000\n0.000000 0.000000 10.662316\nMg Fe W\n12 2 2\ndirect\n0.500000 0.250485 0.422313 Mg\n0.500000 0.749515 0.422313 Mg\n0.000000 0.745891 0.087063 Mg\n0.000000 0.254109 0.087063 Mg\n0.000000 0.000000 0.317144 Mg\n0.000000 0.500000 0.321285 Mg\n0.500000 0.750485 0.922313 Mg\n0.500000 0.249515 0.922313 Mg\n0.000000 0.245891 0.587063 Mg\n0.000000 0.754109 0.587063 Mg\n0.000000 0.500000 0.817144 Mg\n0.000000 0.000000 0.821285 Mg\n0.500000 0.000000 0.169003 Fe\n0.500000 0.500000 0.669003 Fe\n0.500000 0.500000 0.173812 W\n0.500000 0.000000 0.673812 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"W"
],
"chemical_system": "Fe-Mg-W",
"density": 4.255084814225103,
"density_atomic": 0.053175040568294106,
"volume": 300.8930473583895,
"volume_molar": 11.325126780609798,
"formula_full": "Mg12 Fe2 W2",
"formula_reduced": "Mg6FeW",
"formula_anonymous": "ABC6",
"energy": -55.88619509,
"energy_per_atom": -3.492887193125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.88619509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9380462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.411000Z",
"spacegroup": 38
},
{
"id": "mp-683953",
"created_at": "2022-09-04T14:47:05.634418Z",
"structure_string": "Si48 O96\n1.0\n-8.324448 8.324448 8.324448\n8.324448 -8.324448 8.324448\n8.324448 8.324448 -8.324448\nSi O\n48 96\ndirect\n0.628534 0.391202 0.540327 Si\n0.149125 0.540327 0.411794 Si\n0.762669 0.871466 0.411794 Si\n0.891202 0.128534 0.040327 Si\n0.411794 0.762669 0.871466 Si\n0.911794 0.371466 0.262669 Si\n0.459673 0.588206 0.850875 Si\n0.088206 0.959673 0.350875 Si\n0.108798 0.737331 0.149125 Si\n0.588206 0.850875 0.459673 Si\n0.088206 0.628534 0.737331 Si\n0.959673 0.108798 0.871466 Si\n0.350875 0.762669 0.391202 Si\n0.371466 0.608798 0.459673 Si\n0.237331 0.128534 0.588206 Si\n0.871466 0.959673 0.108798 Si\n0.608798 0.459673 0.371466 Si\n0.108798 0.871466 0.959673 Si\n0.762669 0.391202 0.350875 Si\n0.149125 0.108798 0.737331 Si\n0.850875 0.891202 0.262669 Si\n0.850875 0.459673 0.588206 Si\n0.128534 0.588206 0.237331 Si\n0.262669 0.850875 0.891202 Si\n0.237331 0.608798 0.649125 Si\n0.628534 0.737331 0.088206 Si\n0.540327 0.411794 0.149125 Si\n0.040327 0.649125 0.911794 Si\n0.737331 0.088206 0.628534 Si\n0.371466 0.262669 0.911794 Si\n0.411794 0.149125 0.540327 Si\n0.737331 0.149125 0.108798 Si\n0.891202 0.262669 0.850875 Si\n0.128534 0.040327 0.891202 Si\n0.350875 0.088206 0.959673 Si\n0.391202 0.540327 0.628534 Si\n0.649125 0.237331 0.608798 Si\n0.871466 0.411794 0.762669 Si\n0.391202 0.350875 0.762669 Si\n0.911794 0.040327 0.649125 Si\n0.588206 0.237331 0.128534 Si\n0.040327 0.891202 0.128534 Si\n0.540327 0.628534 0.391202 Si\n0.959673 0.350875 0.088206 Si\n0.459673 0.371466 0.608798 Si\n0.649125 0.911794 0.040327 Si\n0.608798 0.649125 0.237331 Si\n0.262669 0.911794 0.371466 Si\n0.512221 0.154467 0.500953 O\n0.716067 0.866554 0.209492 O\n0.150486 0.866554 0.157062 O\n0.487779 0.845533 0.499047 O\n0.133446 0.790508 0.283932 O\n0.866554 0.209492 0.716067 O\n0.842938 0.493425 0.709492 O\n0.999047 0.345533 0.987779 O\n0.012221 0.511268 0.357754 O\n0.709492 0.842938 0.493425 O\n0.346486 0.500953 0.488732 O\n0.633446 0.783933 0.290508 O\n0.654467 0.142246 0.653514 O\n0.366554 0.216067 0.709492 O\n0.633446 0.349514 0.342938 O\n0.000953 0.846486 0.988732 O\n0.133446 0.842938 0.849514 O\n0.154467 0.153514 0.642246 O\n0.849514 0.133446 0.842938 O\n0.345533 0.987779 0.999047 O\n0.511268 0.653514 0.499047 O\n0.653514 0.499047 0.511268 O\n0.642246 0.154467 0.153514 O\n0.988732 0.487779 0.142246 O\n0.342938 0.633446 0.349514 O\n0.846486 0.988732 0.000953 O\n0.511268 0.357754 0.012221 O\n0.654467 0.012221 0.000953 O\n0.500953 0.488732 0.346486 O\n0.783932 0.993425 0.150486 O\n0.650486 0.657062 0.366554 O\n0.790508 0.006575 0.657062 O\n0.142246 0.988732 0.487779 O\n0.153514 0.011268 0.999047 O\n0.999047 0.153514 0.011268 O\n0.006575 0.849514 0.216067 O\n0.283932 0.650486 0.493425 O\n0.993425 0.150486 0.783933 O\n0.357754 0.012221 0.511268 O\n0.342938 0.209492 0.993425 O\n0.349514 0.342938 0.633446 O\n0.642246 0.987779 0.488732 O\n0.845533 0.846486 0.357754 O\n0.209492 0.993425 0.342938 O\n0.349514 0.506575 0.716067 O\n0.506575 0.290508 0.157062 O\n0.290508 0.157062 0.506575 O\n0.153514 0.642246 0.154467 O\n0.142246 0.653514 0.654467 O\n0.216067 0.709492 0.366554 O\n0.000953 0.654467 0.012221 O\n0.783932 0.290508 0.633446 O\n0.357754 0.845533 0.846486 O\n0.006575 0.657062 0.790508 O\n0.657062 0.790508 0.006575 O\n0.987779 0.488732 0.642246 O\n0.650486 0.493425 0.283932 O\n0.657062 0.366554 0.650486 O\n0.499047 0.487779 0.845533 O\n0.283932 0.133446 0.790508 O\n0.011268 0.512221 0.857754 O\n0.512221 0.857754 0.011268 O\n0.849514 0.216067 0.006575 O\n0.157062 0.506575 0.290508 O\n0.842938 0.849514 0.133446 O\n0.493425 0.283932 0.650486 O\n0.987779 0.999047 0.345533 O\n0.290508 0.633446 0.783932 O\n0.499047 0.511268 0.653514 O\n0.488732 0.642246 0.987779 O\n0.157062 0.150486 0.866554 O\n0.345533 0.857754 0.346486 O\n0.857754 0.346486 0.345533 O\n0.346486 0.345533 0.857754 O\n0.011268 0.999047 0.153514 O\n0.790508 0.283932 0.133446 O\n0.216067 0.006575 0.849514 O\n0.866554 0.157062 0.150486 O\n0.488732 0.346486 0.500953 O\n0.012221 0.000953 0.654467 O\n0.846486 0.357754 0.845533 O\n0.366554 0.650486 0.657062 O\n0.709492 0.366554 0.216067 O\n0.506575 0.716067 0.349514 O\n0.857754 0.011268 0.512221 O\n0.653514 0.654467 0.142246 O\n0.493425 0.709492 0.842938 O\n0.988732 0.000953 0.846486 O\n0.487779 0.142246 0.988732 O\n0.716067 0.349514 0.506575 O\n0.150486 0.783932 0.993425 O\n0.993425 0.342938 0.209492 O\n0.209492 0.716067 0.866554 O\n0.154467 0.500953 0.512221 O\n0.500953 0.512221 0.154467 O\n0.845533 0.499047 0.487779 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.075510883727411,
"density_atomic": 0.06240741106264626,
"volume": 2307.418262479257,
"volume_molar": 9.64972053391994,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1079.72390185,
"energy_per_atom": -7.4980826517361105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1013.77190185,
"band_gap": 1.4904000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.198000Z",
"spacegroup": 230
},
{
"id": "mp-1099696",
"created_at": "2022-09-04T14:47:05.776103Z",
"structure_string": "Sr1 Ca7 Mn7 Fe1 O24\n1.0\n5.407563 -5.407667 0.000000\n5.407563 5.407667 0.000000\n-0.000209 0.000000 7.647522\nSr Ca Mn Fe O\n1 7 7 1 24\ndirect\n0.750115 0.750115 0.750115 Sr\n0.249946 0.249946 0.750111 Ca\n0.750053 0.249964 0.750053 Ca\n0.249862 0.249862 0.249862 Ca\n0.750111 0.249946 0.249946 Ca\n0.249964 0.750053 0.750053 Ca\n0.249946 0.750111 0.249946 Ca\n0.750053 0.750053 0.249964 Ca\n0.499419 0.000547 0.000547 Mn\n0.000547 0.000547 0.499419 Mn\n0.499447 0.000613 0.499447 Mn\n0.000547 0.499419 0.000547 Mn\n0.499447 0.499447 0.000613 Mn\n0.000613 0.499447 0.499447 Mn\n0.499486 0.499486 0.499486 Mn\n0.000529 0.000529 0.000529 Fe\n0.000523 0.252948 0.000523 O\n0.499648 0.250525 0.000369 O\n0.000369 0.250525 0.499648 O\n0.499662 0.250259 0.499662 O\n0.002635 0.746976 0.002635 O\n0.497201 0.749406 0.002829 O\n0.002829 0.749406 0.497201 O\n0.497169 0.749800 0.497169 O\n0.002635 0.002635 0.746976 O\n0.497201 0.002829 0.749406 O\n0.000523 0.000523 0.252948 O\n0.499648 0.000369 0.250525 O\n0.002829 0.497201 0.749406 O\n0.497169 0.497169 0.749800 O\n0.000369 0.499648 0.250525 O\n0.499662 0.499662 0.250259 O\n0.252948 0.000523 0.000523 O\n0.746976 0.002635 0.002635 O\n0.250525 0.000369 0.499648 O\n0.749406 0.002829 0.497201 O\n0.250525 0.499648 0.000369 O\n0.749406 0.497201 0.002829 O\n0.250259 0.499662 0.499662 O\n0.749800 0.497169 0.497169 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.427597552864578,
"density_atomic": 0.08943298627124056,
"volume": 447.26226493974303,
"volume_molar": 6.733690790258864,
"formula_full": "Sr1 Ca7 Mn7 Fe1 O24",
"formula_reduced": "SrCa7Mn7FeO24",
"formula_anonymous": "ABC7D7E24",
"energy": -302.80914687,
"energy_per_atom": -7.57022867175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.38914687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.8441484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.593000Z",
"spacegroup": 160
},
{
"id": "mp-1246329",
"created_at": "2022-09-04T14:47:05.276307Z",
"structure_string": "Sr2 Hf14 N20\n1.0\n6.497438 0.000000 0.861204\n0.000000 6.871009 0.000000\n-1.347310 0.000000 13.391080\nSr Hf N\n2 14 20\ndirect\n0.889200 0.061813 0.616989 Sr\n0.889200 0.938187 0.116989 Sr\n0.595641 0.044857 0.827789 Hf\n0.595641 0.955143 0.327789 Hf\n0.408034 0.963079 0.038310 Hf\n0.408034 0.036921 0.538310 Hf\n0.123120 0.414985 0.078501 Hf\n0.123120 0.585015 0.578501 Hf\n0.695131 0.409922 0.986121 Hf\n0.695131 0.590078 0.486121 Hf\n0.883692 0.601361 0.786680 Hf\n0.883692 0.398639 0.286680 Hf\n0.310135 0.595847 0.879775 Hf\n0.310135 0.404153 0.379775 Hf\n0.500630 0.417358 0.683970 Hf\n0.500630 0.582642 0.183970 Hf\n0.831374 0.884009 0.783106 N\n0.831374 0.115991 0.283106 N\n0.654387 0.118770 0.984356 N\n0.654387 0.881230 0.484356 N\n0.372792 0.876702 0.889075 N\n0.372792 0.123298 0.389075 N\n0.171721 0.136326 0.062597 N\n0.171721 0.863674 0.562597 N\n0.200308 0.536817 0.732779 N\n0.200308 0.463183 0.232779 N\n0.513877 0.128706 0.679931 N\n0.513877 0.871294 0.179931 N\n0.797716 0.480305 0.135265 N\n0.797716 0.519695 0.635265 N\n0.995047 0.518830 0.935514 N\n0.995047 0.481170 0.435514 N\n0.594956 0.447330 0.835708 N\n0.594956 0.552670 0.335708 N\n0.404538 0.550434 0.032835 N\n0.404538 0.449566 0.532835 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"N"
],
"chemical_system": "Hf-N-Sr",
"density": 8.09771299715156,
"density_atomic": 0.05942523275786882,
"volume": 605.8032645271052,
"volume_molar": 10.133979255138172,
"formula_full": "Sr2 Hf14 N20",
"formula_reduced": "SrHf7N10",
"formula_anonymous": "AB7C10",
"energy": -369.52279591,
"energy_per_atom": -10.26452210861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.30279591,
"band_gap": 1.0346000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.497000Z",
"spacegroup": 7
},
{
"id": "mp-778104",
"created_at": "2022-09-04T14:47:05.290257Z",
"structure_string": "Na8 V8 O20\n1.0\n5.347748 0.000000 0.000000\n0.000000 6.609739 0.000000\n0.000000 0.000000 17.007004\nNa V O\n8 8 20\ndirect\n0.776156 0.594501 0.943265 Na\n0.223844 0.594501 0.443265 Na\n0.276156 0.905499 0.943265 Na\n0.723844 0.905499 0.443265 Na\n0.276156 0.094501 0.556735 Na\n0.723844 0.094501 0.056735 Na\n0.776156 0.405499 0.556735 Na\n0.223844 0.405499 0.056735 Na\n0.292347 0.594101 0.650609 V\n0.707653 0.594101 0.150609 V\n0.792347 0.905899 0.650609 V\n0.207653 0.905899 0.150609 V\n0.207653 0.094101 0.349391 V\n0.792347 0.094101 0.849391 V\n0.292347 0.405899 0.849391 V\n0.707653 0.405899 0.349391 V\n0.240809 0.500000 0.750000 O\n0.759191 0.500000 0.250000 O\n0.219473 0.557337 0.930149 O\n0.780527 0.557337 0.430149 O\n0.629865 0.657313 0.638252 O\n0.370135 0.657313 0.138252 O\n0.129865 0.842687 0.638252 O\n0.870135 0.842687 0.138252 O\n0.719473 0.942663 0.930149 O\n0.280527 0.942663 0.430149 O\n0.740809 0.000000 0.750000 O\n0.259191 0.000000 0.250000 O\n0.719473 0.057337 0.569851 O\n0.280527 0.057337 0.069851 O\n0.129865 0.157313 0.861748 O\n0.870135 0.157313 0.361748 O\n0.629865 0.342687 0.861748 O\n0.370135 0.342687 0.361748 O\n0.219473 0.442663 0.569851 O\n0.780527 0.442663 0.069851 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 2.517637761035765,
"density_atomic": 0.059885191432555336,
"volume": 601.1502867206224,
"volume_molar": 10.056143457072073,
"formula_full": "Na8 V8 O20",
"formula_reduced": "Na2V2O5",
"formula_anonymous": "A2B2C5",
"energy": -265.14926723,
"energy_per_atom": -7.3652574230555565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.80926723,
"band_gap": 0.9734,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.574000Z",
"spacegroup": 60
},
{
"id": "mp-1187339",
"created_at": "2022-09-04T14:47:05.301583Z",
"structure_string": "Tb1 Ga1 Au2\n1.0\n0.000000 3.432202 3.432202\n3.432202 0.000000 3.432202\n3.432202 3.432202 0.000000\nTb Ga Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Tb",
"density": 12.78488378930797,
"density_atomic": 0.04946653332298354,
"volume": 80.86275166854047,
"volume_molar": 12.174171819721888,
"formula_full": "Tb1 Ga1 Au2",
"formula_reduced": "TbGaAu2",
"formula_anonymous": "ABC2",
"energy": -16.84223799,
"energy_per_atom": -4.2105594975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.84223799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.499000Z",
"spacegroup": 225
},
{
"id": "mp-1211704",
"created_at": "2022-09-04T14:47:02.874723Z",
"structure_string": "K3 V1 O8\n1.0\n-3.405166 3.405166 3.897335\n3.405166 -3.405166 3.897335\n3.405166 3.405166 -3.897335\nK V O\n3 1 8\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 V\n0.220431 0.220431 0.409780 O\n0.810651 0.810651 0.590220 O\n0.779569 0.189349 0.000000 O\n0.189349 0.779569 0.000000 O\n0.318356 0.318356 0.269944 O\n0.048412 0.048412 0.730056 O\n0.681644 0.951588 0.000000 O\n0.951588 0.681644 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"V",
"O"
],
"chemical_system": "K-O-V",
"density": 2.7212984603866044,
"density_atomic": 0.06638606705327631,
"volume": 180.76082124837626,
"volume_molar": 9.071392578757672,
"formula_full": "K3 V1 O8",
"formula_reduced": "K3VO8",
"formula_anonymous": "AB3C8",
"energy": -67.48887347,
"energy_per_atom": -5.624072789166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.50087347,
"band_gap": 1.4953,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.651000Z",
"spacegroup": 121
},
{
"id": "mp-1218415",
"created_at": "2022-09-04T14:47:01.757665Z",
"structure_string": "Sr2 Zn1 Bi2\n1.0\n2.418331 -4.188673 0.000000\n2.418331 4.188673 0.000000\n0.000000 0.000000 8.837193\nSr Zn Bi\n2 1 2\ndirect\n0.666667 0.333333 0.715859 Sr\n0.666667 0.333333 0.284141 Sr\n0.333333 0.666667 0.000000 Zn\n0.333333 0.666667 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Bi"
],
"chemical_system": "Bi-Sr-Zn",
"density": 6.108586812138435,
"density_atomic": 0.027927590540020853,
"volume": 179.0344209191584,
"volume_molar": 21.56340967320521,
"formula_full": "Sr2 Zn1 Bi2",
"formula_reduced": "Sr2ZnBi2",
"formula_anonymous": "AB2C2",
"energy": -15.301589710000002,
"energy_per_atom": -3.060317942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.301589710000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.801000Z",
"spacegroup": 187
},
{
"id": "mp-1233450",
"created_at": "2022-09-04T14:47:02.232390Z",
"structure_string": "Y1 Th9 Mg1 O20\n1.0\n6.595054 0.004220 4.520753\n-0.885659 6.505770 18.868242\n-0.007400 0.019674 10.559118\nY Th Mg O\n1 9 1 20\ndirect\n0.995749 0.004815 0.993988 Y\n0.010069 0.173025 0.046510 Th\n0.504024 0.001825 0.994006 Th\n0.993378 0.403977 0.993793 Th\n0.500551 0.197462 0.002835 Th\n0.014406 0.601977 0.967913 Th\n0.493643 0.392788 0.014764 Th\n0.009845 0.819248 0.977962 Th\n0.495345 0.602012 0.999013 Th\n0.489161 0.802336 0.004400 Th\n0.801649 0.513564 0.447600 Mg\n0.120962 0.145211 0.259326 O\n0.122112 0.348109 0.253405 O\n0.628455 0.135531 0.277345 O\n0.374585 0.051792 0.747847 O\n0.118874 0.543365 0.266459 O\n0.619796 0.352806 0.246169 O\n0.373131 0.245333 0.759891 O\n0.120897 0.759211 0.238931 O\n0.872983 0.057764 0.739107 O\n0.123741 0.949874 0.248129 O\n0.626089 0.550047 0.246033 O\n0.350310 0.446186 0.765991 O\n0.871530 0.264862 0.733139 O\n0.374005 0.650339 0.747265 O\n0.627318 0.756219 0.241217 O\n0.621933 0.950687 0.253587 O\n0.874386 0.451828 0.740217 O\n0.370495 0.850346 0.754169 O\n0.872660 0.650449 0.745655 O\n0.877917 0.827011 0.793334 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Y",
"Th",
"Mg",
"O"
],
"chemical_system": "Mg-O-Th-Y",
"density": 9.288645989636112,
"density_atomic": 0.06876998131688801,
"volume": 450.7780779691335,
"volume_molar": 8.756932377588312,
"formula_full": "Y1 Th9 Mg1 O20",
"formula_reduced": "YTh9MgO20",
"formula_anonymous": "ABC9D20",
"energy": -299.71020956,
"energy_per_atom": -9.668071276129032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.97020956,
"band_gap": 0.4993999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.781000Z",
"spacegroup": 1
},
{
"id": "mp-1208375",
"created_at": "2022-09-04T14:47:10.149942Z",
"structure_string": "Tb4 Ga4 Ge8 O28\n1.0\n6.618082 0.000000 0.000000\n0.000000 7.278895 0.000000\n0.000000 6.034947 11.375253\nTb Ga Ge O\n4 4 8 28\ndirect\n0.356906 0.744031 0.527871 Tb\n0.643094 0.255969 0.472129 Tb\n0.856906 0.255969 0.972129 Tb\n0.143094 0.744031 0.027871 Tb\n0.400528 0.712504 0.270059 Ga\n0.599472 0.287496 0.729941 Ga\n0.900528 0.287496 0.229941 Ga\n0.099472 0.712504 0.770059 Ga\n0.657553 0.716000 0.043699 Ge\n0.342447 0.284000 0.956301 Ge\n0.157553 0.284000 0.456301 Ge\n0.842447 0.716000 0.543699 Ge\n0.911105 0.799660 0.278886 Ge\n0.088895 0.200340 0.721114 Ge\n0.411105 0.200340 0.221114 Ge\n0.588895 0.799660 0.778886 Ge\n0.374284 0.928464 0.311171 O\n0.625716 0.071536 0.688829 O\n0.874284 0.071536 0.188829 O\n0.125716 0.928464 0.811171 O\n0.827674 0.911821 0.020722 O\n0.172326 0.088179 0.979278 O\n0.327674 0.088179 0.479278 O\n0.672326 0.911821 0.520722 O\n0.609838 0.280157 0.281710 O\n0.390162 0.719843 0.718290 O\n0.109838 0.719843 0.218290 O\n0.890162 0.280157 0.781710 O\n0.002340 0.753929 0.422663 O\n0.997660 0.246071 0.577337 O\n0.502340 0.246071 0.077337 O\n0.497660 0.753929 0.922663 O\n0.444375 0.707515 0.127440 O\n0.555625 0.292485 0.872560 O\n0.944375 0.292485 0.372560 O\n0.055625 0.707515 0.627440 O\n0.844413 0.516068 0.076699 O\n0.155587 0.483932 0.923301 O\n0.344413 0.483932 0.423301 O\n0.655587 0.516068 0.576699 O\n0.688762 0.649282 0.315710 O\n0.311238 0.350718 0.684290 O\n0.188762 0.350718 0.184290 O\n0.811238 0.649282 0.815710 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Tb",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-O-Tb",
"density": 5.890049020265881,
"density_atomic": 0.08029601888516769,
"volume": 547.9723728635281,
"volume_molar": 7.499924459034933,
"formula_full": "Tb4 Ga4 Ge8 O28",
"formula_reduced": "TbGaGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -320.80986468,
"energy_per_atom": -7.291133288181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.57386468,
"band_gap": 3.2982000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.058000Z",
"spacegroup": 14
}
]
}