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=10409",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10407",
"results": [
{
"id": "mp-1226418",
"created_at": "2022-09-04T14:39:17.776327Z",
"structure_string": "Cs4 Ga3 Fe1 S8\n1.0\n5.870737 0.000000 0.000000\n1.435979 7.188292 0.000000\n1.572676 0.179151 12.343696\nCs Ga Fe S\n4 3 1 8\ndirect\n0.072924 0.031792 0.677832 Cs\n0.572305 0.532485 0.176852 Cs\n0.427067 0.467320 0.823117 Cs\n0.927771 0.968254 0.322197 Cs\n0.251381 0.495871 0.498525 Ga\n0.748593 0.504467 0.501447 Ga\n0.248346 0.004382 0.001539 Ga\n0.751685 0.995295 0.998490 Fe\n0.954251 0.558382 0.639217 S\n0.454982 0.058089 0.139044 S\n0.946445 0.237673 0.959601 S\n0.446855 0.737885 0.459474 S\n0.546805 0.941449 0.861000 S\n0.045554 0.441920 0.360877 S\n0.553089 0.262345 0.540455 S\n0.051946 0.762388 0.040332 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Ga",
"Fe",
"S"
],
"chemical_system": "Cs-Fe-Ga-S",
"density": 3.3572073978488017,
"density_atomic": 0.030715417979292076,
"volume": 520.9110294636715,
"volume_molar": 19.60624714291711,
"formula_full": "Cs4 Ga3 Fe1 S8",
"formula_reduced": "Cs4Ga3FeS8",
"formula_anonymous": "AB3C4D8",
"energy": -73.71111986,
"energy_per_atom": -4.60694499125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.68711986,
"band_gap": 0.5380999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9989617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.113000Z",
"spacegroup": 1
},
{
"id": "mp-1217948",
"created_at": "2022-09-04T14:39:17.780624Z",
"structure_string": "Ta4 Mn4 Nb4 O24\n1.0\n5.140436 0.000000 0.000000\n0.000000 5.866607 0.000000\n0.000000 0.000000 14.612776\nTa Mn Nb O\n4 4 4 24\ndirect\n0.014241 0.072980 0.163134 Ta\n0.514241 0.927020 0.336866 Ta\n0.485759 0.927020 0.663134 Ta\n0.985759 0.072980 0.836866 Ta\n0.000000 0.577772 0.000000 Mn\n0.500000 0.422228 0.500000 Mn\n0.500000 0.928267 0.000000 Mn\n0.000000 0.071733 0.500000 Mn\n0.486603 0.429656 0.838252 Nb\n0.986603 0.570344 0.661748 Nb\n0.013397 0.570344 0.338252 Nb\n0.513397 0.429656 0.161748 Nb\n0.656036 0.623085 0.743777 O\n0.156036 0.376915 0.756223 O\n0.843964 0.376915 0.243777 O\n0.343964 0.623085 0.256223 O\n0.837954 0.882067 0.255330 O\n0.337954 0.117933 0.244670 O\n0.662046 0.117933 0.755330 O\n0.162046 0.882067 0.744670 O\n0.345911 0.633117 0.918811 O\n0.845911 0.366883 0.581189 O\n0.154089 0.366883 0.418811 O\n0.654089 0.633117 0.081189 O\n0.153444 0.867178 0.082191 O\n0.653444 0.132822 0.417809 O\n0.346556 0.132822 0.582191 O\n0.846556 0.867178 0.917809 O\n0.809797 0.348012 0.900517 O\n0.309797 0.651988 0.599483 O\n0.690203 0.651988 0.400517 O\n0.190203 0.348012 0.099483 O\n0.693054 0.149760 0.099303 O\n0.193054 0.850240 0.400697 O\n0.806946 0.850240 0.599303 O\n0.306946 0.149760 0.900697 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Mn",
"Nb",
"O"
],
"chemical_system": "Mn-Nb-O-Ta",
"density": 6.402688447472899,
"density_atomic": 0.08169261934068893,
"volume": 440.6762849635959,
"volume_molar": 7.3717072712351275,
"formula_full": "Ta4 Mn4 Nb4 O24",
"formula_reduced": "TaMnNbO6",
"formula_anonymous": "ABCD6",
"energy": -350.71512334000005,
"energy_per_atom": -9.742086759444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.55512334,
"band_gap": 2.569,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.378000Z",
"spacegroup": 18
},
{
"id": "mp-1272524",
"created_at": "2022-09-04T14:39:17.795865Z",
"structure_string": "Cr4 O4\n1.0\n3.008927 -0.481526 -0.557098\n-0.846779 6.077621 1.636561\n1.983456 1.227063 5.652037\nCr O\n4 4\ndirect\n0.600257 0.500302 0.899908 Cr\n0.599645 0.000036 0.399899 Cr\n0.100277 0.000323 0.899897 Cr\n0.099658 0.500048 0.399885 Cr\n0.952455 0.367496 0.147565 O\n0.452443 0.867514 0.147558 O\n0.747612 0.132202 0.652634 O\n0.247552 0.632183 0.652653 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.483018321390567,
"density_atomic": 0.07940927670331897,
"volume": 100.74389708760101,
"volume_molar": 7.583674112156093,
"formula_full": "Cr4 O4",
"formula_reduced": "CrO",
"formula_anonymous": "AB",
"energy": -73.78763283,
"energy_per_atom": -9.22345410375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.04363283,
"band_gap": 1.5811000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.127000Z",
"spacegroup": 15
},
{
"id": "mp-1218100",
"created_at": "2022-09-04T14:39:17.831651Z",
"structure_string": "Ta3 Nb1 V4 O20\n1.0\n5.628176 0.000000 0.000000\n0.000000 7.071110 0.000000\n0.000000 0.016463 12.060978\nTa Nb V O\n3 1 4 20\ndirect\n0.000000 0.657821 0.942812 Ta\n0.500000 0.161047 0.558592 Ta\n0.500000 0.343167 0.057420 Ta\n0.000000 0.845883 0.443075 Nb\n0.000000 0.032322 0.154814 V\n0.000000 0.467905 0.656144 V\n0.500000 0.967723 0.844538 V\n0.500000 0.531121 0.344018 V\n0.000000 0.974177 0.296474 O\n0.000000 0.526637 0.797544 O\n0.500000 0.026640 0.702861 O\n0.500000 0.472330 0.201661 O\n0.249298 0.658371 0.374346 O\n0.751827 0.839769 0.875170 O\n0.748139 0.339648 0.625261 O\n0.251815 0.160016 0.124375 O\n0.251861 0.339648 0.625261 O\n0.748185 0.160016 0.124375 O\n0.750702 0.658371 0.374346 O\n0.248173 0.839769 0.875170 O\n0.250781 0.000258 0.500517 O\n0.750113 0.499922 0.999647 O\n0.749219 0.000258 0.500517 O\n0.249887 0.499922 0.999647 O\n0.000000 0.824353 0.075931 O\n0.000000 0.674617 0.577405 O\n0.500000 0.175190 0.923865 O\n0.500000 0.323098 0.424214 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Nb",
"V",
"O"
],
"chemical_system": "Nb-O-Ta-V",
"density": 4.011285444827894,
"density_atomic": 0.05833379658295117,
"volume": 479.9961881477019,
"volume_molar": 10.323587890317514,
"formula_full": "Ta3 Nb1 V4 O20",
"formula_reduced": "Ta3NbV4O20",
"formula_anonymous": "AB3C4D20",
"energy": -260.67083671,
"energy_per_atom": -9.309672739642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.13083671000004,
"band_gap": 2.0969,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.366000Z",
"spacegroup": 6
},
{
"id": "mp-1101479",
"created_at": "2022-09-04T14:39:17.853187Z",
"structure_string": "Na1 Li9 Fe10 Si20 O60\n1.0\n4.390073 8.420730 0.000000\n-4.390073 8.420730 0.000000\n0.000000 5.588676 14.694638\nNa Li Fe Si O\n1 9 10 20 60\ndirect\n0.138968 0.861032 0.500000 Na\n0.686325 0.513540 0.600048 Li\n0.486460 0.313675 0.399952 Li\n0.086246 0.913754 0.000000 Li\n0.513769 0.286255 0.899999 Li\n0.886223 0.713870 0.800045 Li\n0.313601 0.086085 0.700063 Li\n0.913915 0.686399 0.299937 Li\n0.286130 0.113777 0.199955 Li\n0.713745 0.486231 0.100001 Li\n0.050074 0.150185 0.600524 Fe\n0.748829 0.251171 0.500000 Fe\n0.849815 0.949926 0.399476 Fe\n0.451334 0.548666 0.000000 Fe\n0.148597 0.651187 0.900391 Fe\n0.251268 0.348453 0.800310 Fe\n0.948770 0.451533 0.700108 Fe\n0.548467 0.051230 0.299892 Fe\n0.651547 0.748732 0.199690 Fe\n0.348813 0.851403 0.099609 Fe\n0.034545 0.515258 0.479238 Si\n0.484742 0.965455 0.520762 Si\n0.113555 0.237418 0.379019 Si\n0.565901 0.685394 0.420060 Si\n0.515342 0.634182 0.779568 Si\n0.965503 0.085411 0.820655 Si\n0.234675 0.714062 0.681559 Si\n0.685351 0.165236 0.720937 Si\n0.314606 0.434099 0.579940 Si\n0.762582 0.886445 0.620981 Si\n0.634656 0.114603 0.079281 Si\n0.085396 0.565408 0.120701 Si\n0.714568 0.834646 0.979258 Si\n0.165354 0.285432 0.020742 Si\n0.434592 0.914604 0.879299 Si\n0.885397 0.365344 0.920719 Si\n0.834764 0.314649 0.279063 Si\n0.285938 0.765325 0.318441 Si\n0.914589 0.034497 0.179345 Si\n0.365818 0.484658 0.220432 Si\n0.573134 0.046490 0.426185 O\n0.897610 0.713125 0.438074 O\n0.102578 0.405681 0.396956 O\n0.286875 0.102390 0.561926 O\n0.953510 0.426866 0.573815 O\n0.496900 0.797252 0.501563 O\n0.701145 0.488319 0.462284 O\n0.021057 0.162963 0.474252 O\n0.397543 0.698543 0.400056 O\n0.086186 0.903035 0.356057 O\n0.046279 0.174968 0.726473 O\n0.753219 0.226801 0.373580 O\n0.713060 0.497789 0.737951 O\n0.405246 0.699693 0.698173 O\n0.773199 0.246781 0.626420 O\n0.096965 0.913814 0.643943 O\n0.301457 0.602457 0.599944 O\n0.898843 0.196440 0.902061 O\n0.837037 0.978943 0.525748 O\n0.511681 0.298855 0.537716 O\n0.102153 0.887445 0.862206 O\n0.426488 0.553221 0.873915 O\n0.202748 0.503100 0.498437 O\n0.796198 0.099106 0.802253 O\n0.487327 0.302063 0.762216 O\n0.153519 0.624548 0.774973 O\n0.698229 0.996349 0.702501 O\n0.803560 0.101157 0.097939 O\n0.902057 0.688610 0.661506 O\n0.173732 0.646665 0.026196 O\n0.225996 0.353021 0.674109 O\n0.497888 0.312512 0.037852 O\n0.594319 0.897422 0.603044 O\n0.701134 0.003485 0.998019 O\n0.246858 0.373470 0.926287 O\n0.912446 0.698010 0.937879 O\n0.603463 0.901164 0.897999 O\n0.196440 0.498769 0.201974 O\n0.973484 0.446906 0.826178 O\n0.297895 0.112427 0.837887 O\n0.887573 0.702105 0.162113 O\n0.553094 0.026516 0.173822 O\n0.501231 0.803560 0.798026 O\n0.098836 0.396537 0.102001 O\n0.301990 0.087554 0.062121 O\n0.626530 0.753142 0.073713 O\n0.996515 0.298866 0.001981 O\n0.687488 0.502112 0.962147 O\n0.646979 0.774004 0.325891 O\n0.353335 0.826268 0.973804 O\n0.311390 0.097943 0.338494 O\n0.003651 0.301771 0.297499 O\n0.375452 0.846481 0.225027 O\n0.697937 0.512673 0.237784 O\n0.900894 0.203802 0.197747 O\n0.446779 0.573512 0.126085 O\n0.112555 0.897847 0.137794 O\n0.300307 0.594754 0.301827 O\n0.502211 0.286940 0.262049 O\n0.825032 0.953721 0.273527 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Na",
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.30988963488248,
"density_atomic": 0.09204275897911152,
"volume": 1086.451570000138,
"volume_molar": 6.542764283463824,
"formula_full": "Na1 Li9 Fe10 Si20 O60",
"formula_reduced": "NaLi9Fe10(SiO3)20",
"formula_anonymous": "AB9C10D20E60",
"energy": -783.72785355,
"energy_per_atom": -7.837278535499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -719.94785355,
"band_gap": 2.7254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0066162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.921000Z",
"spacegroup": 5
},
{
"id": "mp-1218012",
"created_at": "2022-09-04T14:39:17.859924Z",
"structure_string": "Ta1 Fe1 Pb2 O6\n1.0\n0.000000 3.979609 3.979609\n3.979609 0.000000 3.979609\n3.979609 3.979609 0.000000\nTa Fe Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Pb\n0.250000 0.250000 0.250000 Pb\n0.253130 0.746870 0.746870 O\n0.746870 0.253130 0.253130 O\n0.746870 0.253130 0.746870 O\n0.253130 0.746870 0.253130 O\n0.746870 0.746870 0.253130 O\n0.253130 0.253130 0.746870 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ta",
"Fe",
"Pb",
"O"
],
"chemical_system": "Fe-O-Pb-Ta",
"density": 9.843023480351617,
"density_atomic": 0.0793320708818883,
"volume": 126.05242607227872,
"volume_molar": 7.591054529467564,
"formula_full": "Ta1 Fe1 Pb2 O6",
"formula_reduced": "TaFe(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -79.08615481,
"energy_per_atom": -7.908615481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.70815481,
"band_gap": 2.0945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0001211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.656000Z",
"spacegroup": 225
},
{
"id": "mp-764679",
"created_at": "2022-09-04T14:39:17.863424Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.258633 0.000000 0.000000\n0.152272 9.118035 0.000000\n0.131540 0.192101 10.091474\nLi Fe B O\n4 8 8 24\ndirect\n0.181284 0.169101 0.155520 Li\n0.325999 0.328751 0.416943 Li\n0.328902 0.329357 0.905758 Li\n0.828768 0.827208 0.900050 Li\n0.167079 0.836423 0.631528 Fe\n0.180651 0.507572 0.128303 Fe\n0.314479 0.003284 0.874243 Fe\n0.332511 0.669227 0.375772 Fe\n0.679134 0.335190 0.633113 Fe\n0.668540 0.996443 0.133054 Fe\n0.839420 0.149141 0.384278 Fe\n0.821781 0.503900 0.881067 Fe\n0.166890 0.500594 0.622127 B\n0.165679 0.839946 0.130694 B\n0.344830 0.998433 0.375438 B\n0.333170 0.666359 0.876407 B\n0.661795 0.999566 0.633132 B\n0.676088 0.324201 0.122619 B\n0.829669 0.495864 0.379606 B\n0.822588 0.167048 0.880703 B\n0.094896 0.496368 0.349895 O\n0.080757 0.175283 0.887921 O\n0.183984 0.790269 0.836571 O\n0.232813 0.872321 0.428095 O\n0.214600 0.130423 0.363963 O\n0.208057 0.538147 0.913838 O\n0.325374 0.379735 0.615346 O\n0.308904 0.964236 0.096161 O\n0.254394 0.637183 0.578455 O\n0.282041 0.715056 0.181935 O\n0.412772 0.325636 0.115794 O\n0.404580 0.990676 0.665731 O\n0.594091 0.988698 0.328290 O\n0.589997 0.675865 0.879945 O\n0.675813 0.288150 0.833509 O\n0.722197 0.362919 0.423855 O\n0.680280 0.617608 0.367850 O\n0.692184 0.041036 0.923464 O\n0.820816 0.440747 0.084789 O\n0.820336 0.881660 0.645965 O\n0.754663 0.134130 0.588296 O\n0.803802 0.192648 0.164303 O\n0.910749 0.845254 0.106321 O\n0.919017 0.487154 0.667446 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2430308499456904,
"density_atomic": 0.09093350967900443,
"volume": 483.87002937992975,
"volume_molar": 6.6225759692528925,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.41856135,
"energy_per_atom": -7.895876394318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.88256135,
"band_gap": 1.696,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.838000Z",
"spacegroup": 1
},
{
"id": "mp-1030450",
"created_at": "2022-09-04T14:39:17.821781Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.697794 -2.940666 0.000000\n1.697794 2.940666 0.000000\n0.000000 0.000000 38.679938\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.000000 0.000000 0.705957 Te\n0.333333 0.666667 0.045494 Te\n0.333333 0.666667 0.142367 Te\n0.000000 0.000000 0.609092 Te\n0.000000 0.000000 0.093902 Mo\n0.333333 0.666667 0.281792 Mo\n0.333333 0.666667 0.657543 Mo\n0.000000 0.000000 0.469648 W\n0.000000 0.000000 0.324460 Se\n0.000000 0.000000 0.239174 Se\n0.333333 0.666667 0.430679 S\n0.333333 0.666667 0.508639 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.176888377745743,
"density_atomic": 0.031069537354926034,
"volume": 386.2304051366061,
"volume_molar": 19.38278221270391,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -82.39568978000001,
"energy_per_atom": -6.866307481666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.75768978,
"band_gap": 1.6264999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.727000Z",
"spacegroup": 156
},
{
"id": "mp-753823",
"created_at": "2022-09-04T14:39:17.824565Z",
"structure_string": "Ce1 Th3 O8\n1.0\n3.947477 -5.582963 0.000000\n3.947477 5.582963 0.000000\n0.000000 0.000000 3.948701\nCe Th O\n1 3 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Th\n0.000000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.125256 0.874744 0.500000 O\n0.623443 0.871566 0.000000 O\n0.377237 0.622763 0.500000 O\n0.128434 0.376557 0.000000 O\n0.871566 0.623443 0.000000 O\n0.622763 0.377237 0.500000 O\n0.376557 0.128434 0.000000 O\n0.874744 0.125256 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Th",
"O"
],
"chemical_system": "Ce-O-Th",
"density": 9.199390466350874,
"density_atomic": 0.06894656638933781,
"volume": 174.04782614171967,
"volume_molar": 8.73450423331203,
"formula_full": "Ce1 Th3 O8",
"formula_reduced": "CeTh3O8",
"formula_anonymous": "AB3C8",
"energy": -118.79084169,
"energy_per_atom": -9.8992368075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.29484169,
"band_gap": 1.7800000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.396000Z",
"spacegroup": 65
},
{
"id": "mp-768450",
"created_at": "2022-09-04T14:39:17.827917Z",
"structure_string": "Tm6 Sb10 O24\n1.0\n-5.402606 5.402606 5.402606\n5.402606 -5.402606 5.402606\n5.402606 5.402606 -5.402606\nTm Sb O\n6 10 24\ndirect\n0.750000 0.250000 0.500000 Tm\n0.750000 0.500000 0.250000 Tm\n0.500000 0.250000 0.750000 Tm\n0.500000 0.750000 0.250000 Tm\n0.250000 0.750000 0.500000 Tm\n0.250000 0.500000 0.750000 Tm\n0.518034 0.000000 0.000000 Sb\n0.283901 0.000000 0.283901 Sb\n0.283901 0.283901 0.000000 Sb\n0.716099 0.000000 0.716099 Sb\n0.716099 0.716099 0.000000 Sb\n0.000000 0.518034 0.000000 Sb\n0.000000 0.000000 0.518034 Sb\n0.481966 0.481966 0.481966 Sb\n0.000000 0.283901 0.283901 Sb\n0.000000 0.716099 0.716099 Sb\n0.481520 0.000000 0.202847 O\n0.481520 0.202847 0.000000 O\n0.702828 0.499422 0.000000 O\n0.702828 0.000000 0.499422 O\n0.796593 0.297172 0.297172 O\n0.500578 0.500578 0.203407 O\n0.500578 0.203407 0.500578 O\n0.499422 0.702828 0.000000 O\n0.499422 0.000000 0.702828 O\n0.721326 0.518480 0.518480 O\n0.797153 0.278674 0.797153 O\n0.797153 0.797153 0.278674 O\n0.202847 0.481520 0.000000 O\n0.202847 0.000000 0.481520 O\n0.518480 0.721326 0.518480 O\n0.518480 0.518480 0.721326 O\n0.000000 0.481520 0.202847 O\n0.000000 0.202847 0.481520 O\n0.297172 0.796593 0.297172 O\n0.297172 0.297172 0.796593 O\n0.203407 0.500578 0.500578 O\n0.000000 0.702828 0.499422 O\n0.000000 0.499422 0.702828 O\n0.278674 0.797153 0.797153 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tm",
"Sb",
"O"
],
"chemical_system": "O-Sb-Tm",
"density": 6.884661723896084,
"density_atomic": 0.06341472453848251,
"volume": 630.7683316628845,
"volume_molar": 9.496439200560639,
"formula_full": "Tm6 Sb10 O24",
"formula_reduced": "Tm3Sb5O12",
"formula_anonymous": "A3B5C12",
"energy": -294.21369745,
"energy_per_atom": -7.35534243625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.72569745,
"band_gap": 2.8661,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.245000Z",
"spacegroup": 217
},
{
"id": "mp-1184001",
"created_at": "2022-09-04T14:39:18.130526Z",
"structure_string": "Ga1 Cu3\n1.0\n-1.808396 1.808396 3.840026\n1.808396 -1.808396 3.840026\n1.808397 1.808396 -3.840026\nGa Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga",
"density": 8.60683895027824,
"density_atomic": 0.07963035274121409,
"volume": 50.23210198502272,
"volume_molar": 7.562619720612057,
"formula_full": "Ga1 Cu3",
"formula_reduced": "GaCu3",
"formula_anonymous": "AB3",
"energy": -15.68976693,
"energy_per_atom": -3.9224417325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.68976693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.062000Z",
"spacegroup": 139
},
{
"id": "mp-1038704",
"created_at": "2022-09-04T14:39:18.138824Z",
"structure_string": "Sr1 Mg30 Cd1 O32\n1.0\n8.637331 0.000000 0.000000\n0.000000 8.637331 0.000000\n0.000000 0.000000 8.662955\nSr Mg Cd O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257730 0.252977 Mg\n0.000000 0.257730 0.747023 Mg\n0.000000 0.742270 0.252977 Mg\n0.000000 0.742270 0.747023 Mg\n0.500000 0.250681 0.250435 Mg\n0.500000 0.250681 0.749565 Mg\n0.500000 0.749319 0.250435 Mg\n0.500000 0.749319 0.749565 Mg\n0.257730 0.000000 0.252977 Mg\n0.257730 0.000000 0.747023 Mg\n0.250681 0.500000 0.250435 Mg\n0.250681 0.500000 0.749565 Mg\n0.742270 0.000000 0.252977 Mg\n0.742270 0.000000 0.747023 Mg\n0.749319 0.500000 0.250435 Mg\n0.749319 0.500000 0.749565 Mg\n0.255038 0.255038 0.000000 Mg\n0.252399 0.252399 0.500000 Mg\n0.255038 0.744962 0.000000 Mg\n0.252399 0.747602 0.500000 Mg\n0.744962 0.255038 0.000000 Mg\n0.747602 0.252399 0.500000 Mg\n0.744962 0.744962 0.000000 Mg\n0.747602 0.747602 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.270807 0.000000 0.000000 O\n0.267629 0.000000 0.500000 O\n0.254009 0.500000 0.000000 O\n0.252928 0.500000 0.500000 O\n0.729193 0.000000 0.000000 O\n0.732371 0.000000 0.500000 O\n0.745991 0.500000 0.000000 O\n0.747072 0.500000 0.500000 O\n0.249343 0.249343 0.249953 O\n0.249343 0.249343 0.750047 O\n0.249343 0.750657 0.249953 O\n0.249343 0.750657 0.750047 O\n0.750657 0.249343 0.249953 O\n0.750657 0.249343 0.750047 O\n0.750657 0.750657 0.249953 O\n0.750657 0.750657 0.750047 O\n0.000000 0.000000 0.257960 O\n0.000000 0.000000 0.742040 O\n0.000000 0.500000 0.251273 O\n0.000000 0.500000 0.748727 O\n0.500000 0.000000 0.251273 O\n0.500000 0.000000 0.748727 O\n0.500000 0.500000 0.250161 O\n0.500000 0.500000 0.749839 O\n0.000000 0.270807 0.000000 O\n0.000000 0.267629 0.500000 O\n0.000000 0.729193 0.000000 O\n0.000000 0.732371 0.500000 O\n0.500000 0.254009 0.000000 O\n0.500000 0.252928 0.500000 O\n0.500000 0.745991 0.000000 O\n0.500000 0.747072 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Sr",
"density": 3.7028545674147817,
"density_atomic": 0.09902726614701808,
"volume": 646.2866490223428,
"volume_molar": 6.0812955808144755,
"formula_full": "Sr1 Mg30 Cd1 O32",
"formula_reduced": "SrMg30CdO32",
"formula_anonymous": "ABC30D32",
"energy": -397.49645161,
"energy_per_atom": -6.21088205640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.51245161,
"band_gap": 3.2915,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.953000Z",
"spacegroup": 123
}
]
}