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_stable&page=12148",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12146",
"results": [
{
"id": "mp-1190446",
"created_at": "2022-09-04T14:44:15.410593Z",
"structure_string": "Sm2 Cu1 Te2 S2 O14\n1.0\n5.052680 0.002982 1.441239\n-0.416072 7.141998 3.754019\n-0.025813 0.036990 8.342485\nSm Cu Te S O\n2 1 2 2 14\ndirect\n0.925797 0.749764 0.982772 Sm\n0.074203 0.250236 0.017228 Sm\n0.000000 0.000000 0.500000 Cu\n0.488253 0.731870 0.651530 Te\n0.511747 0.268130 0.348470 Te\n0.249661 0.746582 0.254023 S\n0.750339 0.253418 0.745977 S\n0.139951 0.587087 0.244919 O\n0.860049 0.412913 0.755081 O\n0.135504 0.748220 0.433956 O\n0.864496 0.251780 0.566044 O\n0.542287 0.738206 0.218999 O\n0.457713 0.261794 0.781001 O\n0.176277 0.918814 0.095531 O\n0.823723 0.081186 0.904469 O\n0.256366 0.563591 0.886604 O\n0.743634 0.436409 0.113396 O\n0.729498 0.814369 0.738568 O\n0.270502 0.185631 0.261432 O\n0.249918 0.927269 0.654279 O\n0.750082 0.072731 0.345721 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sm",
"Cu",
"Te",
"S",
"O"
],
"chemical_system": "Cu-O-S-Sm-Te",
"density": 5.013575079855038,
"density_atomic": 0.06986009415456226,
"volume": 300.6007972668697,
"volume_molar": 8.620287208139583,
"formula_full": "Sm2 Cu1 Te2 S2 O14",
"formula_reduced": "Sm2CuTe2(SO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy": -145.14530596999998,
"energy_per_atom": -6.911681236666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.52730597,
"band_gap": 0.8773,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9990058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.170000Z",
"spacegroup": 2
},
{
"id": "mp-1023633",
"created_at": "2022-09-04T14:44:15.458028Z",
"structure_string": "Ce1 Mg15\n1.0\n6.491720 -0.000000 -0.000000\n-3.245860 5.621994 0.000000\n0.000000 0.000000 10.243311\nCe Mg\n1 15\ndirect\n0.166667 0.333333 0.125000 Ce\n0.166667 0.333333 0.625000 Mg\n0.180207 0.840103 0.125000 Mg\n0.164088 0.832044 0.625000 Mg\n0.659897 0.319793 0.125000 Mg\n0.667956 0.335912 0.625000 Mg\n0.659897 0.840103 0.125000 Mg\n0.667956 0.832044 0.625000 Mg\n0.333788 0.166212 0.380473 Mg\n0.333788 0.166212 0.869527 Mg\n0.333788 0.667576 0.380473 Mg\n0.333788 0.667576 0.869527 Mg\n0.832424 0.166212 0.380473 Mg\n0.832424 0.166212 0.869527 Mg\n0.833333 0.666667 0.365974 Mg\n0.833333 0.666667 0.884026 Mg\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 2.241734324334026,
"density_atomic": 0.04279859051127386,
"volume": 373.84408712677896,
"volume_molar": 14.070885718569793,
"formula_full": "Ce1 Mg15",
"formula_reduced": "CeMg15",
"formula_anonymous": "AB15",
"energy": -29.22109225,
"energy_per_atom": -1.826318265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.22109225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0847174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.814000Z",
"spacegroup": 187
},
{
"id": "mp-1194862",
"created_at": "2022-09-04T14:44:15.487470Z",
"structure_string": "Sr4 Zn6 Te4 P4 O28\n1.0\n7.979779 0.000000 0.000000\n0.000000 5.295466 0.000000\n0.000000 0.087386 15.531802\nSr Zn Te P O\n4 6 4 4 28\ndirect\n0.448344 0.498828 0.203014 Sr\n0.948344 0.501172 0.296986 Sr\n0.551656 0.501172 0.796986 Sr\n0.051656 0.498828 0.703014 Sr\n0.107636 0.008472 0.117161 Zn\n0.607636 0.991528 0.382839 Zn\n0.892364 0.991528 0.882839 Zn\n0.392364 0.008472 0.617161 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.228174 0.485724 0.992299 Te\n0.728174 0.514276 0.507701 Te\n0.771826 0.514276 0.007701 Te\n0.271826 0.485724 0.492299 Te\n0.235073 0.046429 0.307264 P\n0.735073 0.953571 0.192736 P\n0.764927 0.953571 0.692736 P\n0.264927 0.046429 0.807264 P\n0.182811 0.199576 0.223783 O\n0.682811 0.800424 0.276217 O\n0.817189 0.800424 0.776217 O\n0.317189 0.199576 0.723783 O\n0.260328 0.747189 0.075291 O\n0.760328 0.252811 0.424709 O\n0.739672 0.252811 0.924709 O\n0.239672 0.747189 0.575291 O\n0.398202 0.294754 0.053725 O\n0.898202 0.705246 0.446275 O\n0.601798 0.705246 0.946275 O\n0.101798 0.294754 0.553725 O\n0.410190 0.157778 0.330538 O\n0.910190 0.842222 0.169462 O\n0.589810 0.842222 0.669462 O\n0.089810 0.157778 0.830538 O\n0.106730 0.117907 0.377831 O\n0.606730 0.882093 0.122169 O\n0.893270 0.882093 0.622169 O\n0.393270 0.117907 0.877831 O\n0.238164 0.760108 0.289960 O\n0.738164 0.239892 0.210040 O\n0.761836 0.239892 0.710040 O\n0.261836 0.760108 0.789960 O\n0.048886 0.288492 0.039879 O\n0.548886 0.711508 0.460121 O\n0.951114 0.711508 0.960121 O\n0.451114 0.288492 0.539879 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Sr",
"Zn",
"Te",
"P",
"O"
],
"chemical_system": "O-P-Sr-Te-Zn",
"density": 4.617911213675789,
"density_atomic": 0.0700875596116003,
"volume": 656.3218958530618,
"volume_molar": 8.592310523254781,
"formula_full": "Sr4 Zn6 Te4 P4 O28",
"formula_reduced": "Sr2Zn3Te2(PO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -298.99655352,
"energy_per_atom": -6.499925076521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.76055352,
"band_gap": 3.608,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.482000Z",
"spacegroup": 14
},
{
"id": "mp-1222535",
"created_at": "2022-09-04T14:44:17.478622Z",
"structure_string": "Lu1 Fe10 Mo2\n1.0\n0.000000 0.000000 4.721192\n-4.281406 4.258838 2.360596\n-4.281406 -4.258838 -2.360596\nLu Fe Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.717818 0.782182 0.217818 Fe\n0.282182 0.217818 0.782182 Fe\n0.500000 0.778268 0.778268 Fe\n0.500000 0.221732 0.221732 Fe\n0.642667 0.357333 0.642667 Fe\n0.357333 0.642667 0.357333 Fe\n0.000000 0.356408 0.356408 Mo\n0.000000 0.643592 0.643592 Mo\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"Mo"
],
"chemical_system": "Fe-Lu-Mo",
"density": 8.924236265744113,
"density_atomic": 0.07550646882276105,
"volume": 172.1706789191182,
"volume_molar": 7.975662024582265,
"formula_full": "Lu1 Fe10 Mo2",
"formula_reduced": "Lu(Fe5Mo)2",
"formula_anonymous": "AB2C10",
"energy": -111.16715283,
"energy_per_atom": -8.55131944846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.16715283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.8394959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.517000Z",
"spacegroup": 71
},
{
"id": "mp-29096",
"created_at": "2022-09-04T14:44:15.361521Z",
"structure_string": "Hg12 S8 Br8\n1.0\n4.766974 9.344686 0.000000\n-4.766974 9.344686 0.000000\n0.000000 4.671733 9.534796\nHg S Br\n12 8 8\ndirect\n0.339377 0.806092 0.705949 Hg\n0.193908 0.660623 0.294051 Hg\n0.660623 0.193908 0.294051 Hg\n0.806092 0.339377 0.705949 Hg\n0.393514 0.867247 0.995878 Hg\n0.132753 0.606486 0.004122 Hg\n0.606486 0.132753 0.004122 Hg\n0.867247 0.393514 0.995878 Hg\n0.784195 0.784195 0.284090 Hg\n0.215805 0.215805 0.715910 Hg\n0.925012 0.925012 0.728428 Hg\n0.074988 0.074988 0.271572 Hg\n0.322890 0.812785 0.251109 S\n0.187215 0.677110 0.748891 S\n0.677110 0.187215 0.748891 S\n0.812785 0.322890 0.251109 S\n0.449281 0.939712 0.740522 S\n0.060288 0.550719 0.259478 S\n0.550719 0.060288 0.259478 S\n0.939712 0.449281 0.740522 S\n0.249814 0.249814 0.996503 Br\n0.750186 0.750186 0.003497 Br\n0.882449 0.882449 0.486286 Br\n0.117551 0.117551 0.513714 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.619064 0.619064 0.504194 Br\n0.380936 0.380936 0.495806 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hg",
"S",
"Br"
],
"chemical_system": "Br-Hg-S",
"density": 6.456344325689303,
"density_atomic": 0.032961664458180495,
"volume": 849.4716653500458,
"volume_molar": 18.270135501319963,
"formula_full": "Hg12 S8 Br8",
"formula_reduced": "Hg3(SBr)2",
"formula_anonymous": "A2B2C3",
"energy": -67.05441969,
"energy_per_atom": -2.394800703214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.75841969,
"band_gap": 1.4557,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.360000Z",
"spacegroup": 12
},
{
"id": "mp-695298",
"created_at": "2022-09-04T14:44:15.366993Z",
"structure_string": "K22 Nb13 In11 P24 O120\n1.0\n9.484528 -0.013158 0.008530\n-0.013153 9.461978 0.010032\n0.028368 0.032382 33.253121\nK Nb In P O\n22 13 11 24 120\ndirect\n0.001220 0.218320 0.156555 K\n0.004582 0.225741 0.490572 K\n0.004770 0.225799 0.823883 K\n0.225709 0.995655 0.407411 K\n0.225940 0.995396 0.740579 K\n0.271455 0.515118 0.240328 K\n0.274025 0.516143 0.573646 K\n0.273978 0.516541 0.907054 K\n0.485708 0.274343 0.323485 K\n0.483735 0.274151 0.656921 K\n0.480484 0.272933 0.989875 K\n0.518093 0.726218 0.156444 K\n0.516425 0.726100 0.490273 K\n0.516114 0.725941 0.823681 K\n0.727053 0.485673 0.073405 K\n0.725984 0.483694 0.406813 K\n0.726006 0.483706 0.740314 K\n0.774077 0.004622 0.573863 K\n0.773965 0.004055 0.906986 K\n0.992507 0.777971 0.322362 K\n0.995266 0.774200 0.657226 K\n0.999339 0.779617 0.991626 K\n0.104691 0.386282 0.008399 Nb\n0.102593 0.385257 0.341221 Nb\n0.104009 0.385935 0.674697 Nb\n0.374399 0.135645 0.173651 Nb\n0.382654 0.889880 0.259716 Nb\n0.386033 0.896103 0.591395 Nb\n0.385507 0.896224 0.925107 Nb\n0.618868 0.107953 0.089075 Nb\n0.614376 0.103597 0.424345 Nb\n0.613955 0.103950 0.758068 Nb\n0.895699 0.614109 0.508013 Nb\n0.896206 0.618492 0.175025 Nb\n0.896015 0.614179 0.841338 Nb\n0.143045 0.635978 0.091056 In\n0.142460 0.629271 0.425088 In\n0.143196 0.629157 0.758317 In\n0.370733 0.143123 0.508159 In\n0.370539 0.142807 0.841772 In\n0.627483 0.853365 0.007864 In\n0.634257 0.860718 0.340546 In\n0.629425 0.857025 0.674947 In\n0.854722 0.366042 0.257946 In\n0.856884 0.370727 0.591622 In\n0.857258 0.371281 0.925059 In\n0.168902 0.177474 0.257437 P\n0.167040 0.178748 0.590740 P\n0.166726 0.178949 0.924177 P\n0.182618 0.832571 0.174006 P\n0.178968 0.832924 0.507417 P\n0.179095 0.832991 0.840823 P\n0.327873 0.325297 0.088582 P\n0.328201 0.326819 0.421703 P\n0.328198 0.326579 0.755239 P\n0.326170 0.671788 0.005487 P\n0.327863 0.671766 0.339053 P\n0.326656 0.671959 0.671951 P\n0.674694 0.325173 0.171959 P\n0.673982 0.674544 0.255107 P\n0.673337 0.327701 0.505233 P\n0.671763 0.673375 0.588614 P\n0.673471 0.327870 0.838683 P\n0.672005 0.673311 0.921895 P\n0.821964 0.166171 0.007025 P\n0.820758 0.167258 0.340863 P\n0.821172 0.166990 0.674119 P\n0.832130 0.819963 0.090854 P\n0.832874 0.821043 0.424002 P\n0.833007 0.821326 0.757387 P\n0.002566 0.536792 0.134471 O\n0.003137 0.532996 0.467577 O\n0.003258 0.533268 0.800886 O\n0.010937 0.189229 0.249591 O\n0.005814 0.184154 0.917889 O\n0.006316 0.184187 0.584390 O\n0.024846 0.792494 0.180471 O\n0.021975 0.787069 0.514303 O\n0.022034 0.787167 0.847687 O\n0.035049 0.499571 0.048861 O\n0.034730 0.499204 0.381740 O\n0.034610 0.499396 0.715231 O\n0.200387 0.995874 0.168738 O\n0.184631 0.994073 0.500971 O\n0.184567 0.994135 0.834319 O\n0.212984 0.021577 0.597678 O\n0.212637 0.020283 0.265239 O\n0.212926 0.021732 0.930860 O\n0.216820 0.263632 0.627917 O\n0.221260 0.265711 0.293565 O\n0.216316 0.263810 0.961273 O\n0.245105 0.758261 0.136706 O\n0.241985 0.759094 0.469532 O\n0.242003 0.759003 0.802972 O\n0.243582 0.736184 0.040980 O\n0.243050 0.737448 0.374194 O\n0.243374 0.736897 0.707748 O\n0.249929 0.231436 0.218436 O\n0.241139 0.241987 0.552837 O\n0.240583 0.242301 0.886220 O\n0.246064 0.279353 0.050848 O\n0.248814 0.280219 0.382813 O\n0.248644 0.279582 0.716444 O\n0.273529 0.243176 0.127072 O\n0.263071 0.243346 0.457599 O\n0.263380 0.243028 0.791142 O\n0.265460 0.783398 0.211581 O\n0.263546 0.783029 0.544592 O\n0.263725 0.783442 0.878025 O\n0.280689 0.753391 0.299610 O\n0.279660 0.751360 0.633083 O\n0.280786 0.750433 0.966276 O\n0.283208 0.515614 0.331536 O\n0.282547 0.513975 0.665474 O\n0.282625 0.513052 0.998727 O\n0.320991 0.484714 0.097292 O\n0.323217 0.487353 0.428906 O\n0.323504 0.486999 0.762453 O\n0.445847 0.014050 0.214901 O\n0.466785 0.003618 0.550808 O\n0.466653 0.003535 0.884455 O\n0.486193 0.282486 0.081619 O\n0.485696 0.282673 0.415256 O\n0.485851 0.282545 0.748742 O\n0.486665 0.674882 0.012516 O\n0.486640 0.676703 0.679176 O\n0.487346 0.680143 0.345454 O\n0.495465 0.049143 0.134700 O\n0.500041 0.034461 0.464940 O\n0.500358 0.034240 0.798656 O\n0.496535 0.968346 0.297519 O\n0.499495 0.965598 0.631881 O\n0.499962 0.966055 0.965568 O\n0.510744 0.303513 0.178590 O\n0.513234 0.323252 0.512551 O\n0.513338 0.323073 0.845908 O\n0.515375 0.723305 0.248307 O\n0.514220 0.717519 0.582141 O\n0.514605 0.717758 0.915566 O\n0.536130 0.993762 0.052324 O\n0.534115 0.996200 0.383613 O\n0.533467 0.996413 0.717609 O\n0.676470 0.512933 0.595902 O\n0.673857 0.513743 0.262217 O\n0.676590 0.512793 0.929228 O\n0.708658 0.484445 0.165479 O\n0.717607 0.485824 0.498773 O\n0.717634 0.485925 0.832161 O\n0.719916 0.248363 0.466381 O\n0.719802 0.247287 0.132963 O\n0.720364 0.248560 0.799819 O\n0.735544 0.215017 0.045059 O\n0.737087 0.217274 0.378354 O\n0.736510 0.217017 0.711292 O\n0.736626 0.756802 0.624409 O\n0.736562 0.753556 0.291661 O\n0.737504 0.756530 0.957676 O\n0.751251 0.717480 0.215887 O\n0.751454 0.720467 0.549731 O\n0.751527 0.720348 0.883001 O\n0.756885 0.758498 0.053039 O\n0.758520 0.758132 0.386278 O\n0.759031 0.758070 0.719590 O\n0.753357 0.262702 0.208205 O\n0.756540 0.262966 0.541079 O\n0.756556 0.263120 0.874562 O\n0.757544 0.243995 0.303886 O\n0.758100 0.240952 0.636282 O\n0.756222 0.241777 0.970040 O\n0.780859 0.735767 0.128180 O\n0.783300 0.736190 0.461355 O\n0.783119 0.736327 0.794657 O\n0.782257 0.977386 0.098253 O\n0.786908 0.978112 0.431027 O\n0.786989 0.978397 0.764284 O\n0.813194 0.005597 0.001276 O\n0.816426 0.006285 0.335607 O\n0.815454 0.005933 0.667725 O\n0.963125 0.501220 0.215049 O\n0.965425 0.500605 0.548571 O\n0.965693 0.500626 0.881876 O\n0.975815 0.213948 0.014482 O\n0.978725 0.212668 0.347531 O\n0.978121 0.212640 0.681001 O\n0.993795 0.815654 0.417688 O\n0.991258 0.815116 0.084732 O\n0.993754 0.815850 0.750976 O\n0.996921 0.465027 0.300480 O\n0.996763 0.466662 0.634239 O\n0.996709 0.466079 0.967828 O\n",
"nsites": 190,
"nelements": 5,
"elements": [
"K",
"Nb",
"In",
"P",
"O"
],
"chemical_system": "In-K-Nb-O-P",
"density": 3.335453634563727,
"density_atomic": 0.06366857819771285,
"volume": 2984.203595845734,
"volume_molar": 9.458575847726927,
"formula_full": "K22 Nb13 In11 P24 O120",
"formula_reduced": "K22Nb13In11(PO5)24",
"formula_anonymous": "A11B13C22D24E120",
"energy": -1429.56553732,
"energy_per_atom": -7.524029143789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1347.12553732,
"band_gap": 2.6685,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.983000Z",
"spacegroup": 1
},
{
"id": "mp-1523047",
"created_at": "2022-09-04T14:44:15.374003Z",
"structure_string": "Ba2 Eu2 In2 Bi2 O12\n1.0\n6.056806 0.018880 -0.001938\n0.020263 6.054625 0.001129\n-0.002576 0.001832 8.543267\nBa Eu In Bi O\n2 2 2 2 12\ndirect\n0.993454 0.024560 0.250227 Ba\n0.006546 0.975440 0.749773 Ba\n0.504899 0.532449 0.249743 Eu\n0.495101 0.467551 0.750257 Eu\n0.500000 -0.000000 -0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.224767 0.223937 0.960653 O\n0.299223 0.703920 0.540093 O\n0.775233 0.776063 0.039347 O\n0.700777 0.296080 0.459907 O\n0.295023 0.701363 0.959439 O\n0.224814 0.224909 0.539254 O\n0.704977 0.298637 0.040561 O\n0.775186 0.775091 0.460746 O\n0.440451 0.974978 0.250990 O\n0.089463 0.493710 0.249578 O\n0.559549 0.025022 0.749010 O\n0.910537 0.506290 0.750422 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"In",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-In-O",
"density": 7.516706257839596,
"density_atomic": 0.06383806184234135,
"volume": 313.2927194655957,
"volume_molar": 9.433464278525047,
"formula_full": "Ba2 Eu2 In2 Bi2 O12",
"formula_reduced": "BaEuInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -143.71256781,
"energy_per_atom": -7.1856283905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.46856781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.3746256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.510000Z",
"spacegroup": 2
},
{
"id": "mp-1236377",
"created_at": "2022-09-04T14:44:15.376874Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.979328 -0.153104 -0.223944\n-3.122257 5.101714 0.223944\n-0.269802 0.155770 7.134298\nBa Li Ti O\n3 1 3 8\ndirect\n0.970253 0.029747 0.028722 Ba\n0.363060 0.636938 0.637971 Ba\n0.666666 0.333334 0.333316 Ba\n0.166676 0.833324 0.833349 Li\n0.982813 0.017188 0.520868 Ti\n0.350518 0.649483 0.145807 Ti\n0.666663 0.333338 0.833336 Ti\n0.006595 0.512059 0.000025 O\n0.166670 0.333338 0.333331 O\n0.487940 0.993404 0.000026 O\n0.666661 0.833330 0.333331 O\n0.326740 0.154598 0.666646 O\n0.498472 0.501526 0.998174 O\n0.845402 0.673262 0.666645 O\n0.834869 0.165134 0.668489 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 5.362570681127066,
"density_atomic": 0.07015200067505051,
"volume": 213.8214142955261,
"volume_molar": 8.584417695932895,
"formula_full": "Ba3 Li1 Ti3 O8",
"formula_reduced": "Ba3LiTi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -116.53186069,
"energy_per_atom": -7.768790712666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.03586069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3827002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.506000Z",
"spacegroup": 12
},
{
"id": "mp-1194817",
"created_at": "2022-09-04T14:44:15.378609Z",
"structure_string": "Na16 Sc8 Si8 O40\n1.0\n5.372694 0.000000 0.000000\n0.000000 12.203539 0.000000\n0.000000 0.000000 13.724702\nNa Sc Si O\n16 8 8 40\ndirect\n0.971342 0.070303 0.513428 Na\n0.028658 0.570303 0.486572 Na\n0.971342 0.570303 0.986572 Na\n0.028658 0.070303 0.013428 Na\n0.521405 0.249623 0.735424 Na\n0.478595 0.749623 0.264576 Na\n0.521405 0.749623 0.764576 Na\n0.478595 0.249623 0.235424 Na\n0.981697 0.342864 0.853721 Na\n0.018303 0.842864 0.146279 Na\n0.981697 0.842864 0.646279 Na\n0.018303 0.342864 0.353721 Na\n0.530189 0.479129 0.602305 Na\n0.469811 0.979129 0.397695 Na\n0.530189 0.979129 0.897695 Na\n0.469811 0.479129 0.102305 Na\n0.985082 0.090903 0.778088 Sc\n0.014918 0.590903 0.221912 Sc\n0.985082 0.590903 0.721912 Sc\n0.014918 0.090903 0.278088 Sc\n0.489753 0.231453 0.970750 Sc\n0.510247 0.731453 0.029250 Sc\n0.489753 0.731453 0.529250 Sc\n0.510247 0.231453 0.470750 Sc\n0.462020 0.002949 0.639358 Si\n0.537980 0.502949 0.360642 Si\n0.462020 0.502949 0.860642 Si\n0.537980 0.002949 0.139358 Si\n0.962876 0.319376 0.110081 Si\n0.037124 0.819376 0.889919 Si\n0.962876 0.819376 0.389919 Si\n0.037124 0.319376 0.610081 Si\n0.539041 0.076582 0.544123 O\n0.460959 0.576582 0.455877 O\n0.539041 0.576582 0.955877 O\n0.460959 0.076582 0.044123 O\n0.621802 0.045143 0.735821 O\n0.378198 0.545143 0.264179 O\n0.621802 0.545143 0.764179 O\n0.378198 0.045143 0.235821 O\n0.529045 0.872936 0.622650 O\n0.470955 0.372936 0.377350 O\n0.529045 0.372936 0.877350 O\n0.470955 0.872936 0.122650 O\n0.161843 0.016286 0.661669 O\n0.838157 0.516286 0.338331 O\n0.161843 0.516286 0.838331 O\n0.838157 0.016286 0.161669 O\n0.128070 0.282565 0.012679 O\n0.871930 0.782565 0.987321 O\n0.128070 0.782565 0.487321 O\n0.871930 0.282565 0.512679 O\n0.020155 0.449770 0.127871 O\n0.979845 0.949770 0.872129 O\n0.020155 0.949770 0.372129 O\n0.979845 0.449770 0.627871 O\n0.042817 0.244879 0.204334 O\n0.957183 0.744879 0.795666 O\n0.042817 0.744879 0.295666 O\n0.957183 0.244879 0.704334 O\n0.663177 0.304622 0.088285 O\n0.336823 0.804622 0.911715 O\n0.663177 0.804622 0.411715 O\n0.336823 0.304622 0.588285 O\n0.297315 0.150524 0.854449 O\n0.702685 0.650524 0.145551 O\n0.297315 0.650524 0.645551 O\n0.702685 0.150524 0.354449 O\n0.801862 0.169351 0.896919 O\n0.198138 0.669351 0.103081 O\n0.801862 0.669351 0.603081 O\n0.198138 0.169351 0.396919 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Sc",
"Si",
"O"
],
"chemical_system": "Na-O-Sc-Si",
"density": 2.9379913378300992,
"density_atomic": 0.08001136384915403,
"volume": 899.8721748543381,
"volume_molar": 7.526606809694663,
"formula_full": "Na16 Sc8 Si8 O40",
"formula_reduced": "Na2ScSiO5",
"formula_anonymous": "ABC2D5",
"energy": -517.61572075,
"energy_per_atom": -7.189107232638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.13572075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0194821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.273000Z",
"spacegroup": 29
},
{
"id": "mp-1217812",
"created_at": "2022-09-04T14:44:15.380682Z",
"structure_string": "Ta1 V1\n1.0\n1.606700 -2.307775 0.000000\n1.606700 2.307775 0.000000\n0.000000 0.000000 4.341361\nTa V\n1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 V\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ta",
"V"
],
"chemical_system": "Ta-V",
"density": 11.96040270853948,
"density_atomic": 0.062122058959320235,
"volume": 32.19468307239578,
"volume_molar": 9.694045659277833,
"formula_full": "Ta1 V1",
"formula_reduced": "TaV",
"formula_anonymous": "AB",
"energy": -20.77116494,
"energy_per_atom": -10.38558247,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.77116494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4025704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.232000Z",
"spacegroup": 65
},
{
"id": "mp-1232064",
"created_at": "2022-09-04T14:44:15.387393Z",
"structure_string": "Sm16 Mg8 Se32\n1.0\n8.058695 0.000000 0.000000\n0.000000 13.474440 0.000000\n0.000000 0.000000 13.594838\nSm Mg Se\n16 8 32\ndirect\n0.883307 0.107946 0.685315 Sm\n0.116693 0.892054 0.185315 Sm\n0.883307 0.392054 0.185315 Sm\n0.116693 0.607946 0.685315 Sm\n0.381846 0.127491 0.326345 Sm\n0.618154 0.872509 0.826345 Sm\n0.381846 0.372509 0.826345 Sm\n0.618154 0.627491 0.326345 Sm\n0.628523 0.133539 0.991550 Sm\n0.371477 0.866461 0.491550 Sm\n0.628523 0.366461 0.491550 Sm\n0.371477 0.633539 0.991550 Sm\n0.128790 0.134177 0.992467 Sm\n0.871210 0.865823 0.492467 Sm\n0.128790 0.365823 0.492467 Sm\n0.871210 0.634177 0.992467 Sm\n0.382908 0.111286 0.692031 Mg\n0.617092 0.888714 0.192031 Mg\n0.382908 0.388714 0.192031 Mg\n0.617092 0.611286 0.692031 Mg\n0.878825 0.126398 0.320018 Mg\n0.121175 0.873602 0.820018 Mg\n0.878825 0.373602 0.820018 Mg\n0.121175 0.626398 0.320018 Mg\n0.879869 0.011236 0.879085 Se\n0.120131 0.988764 0.379085 Se\n0.879869 0.488764 0.379085 Se\n0.120131 0.511236 0.879085 Se\n0.379829 0.031630 0.128966 Se\n0.620171 0.968370 0.628966 Se\n0.379829 0.468370 0.628966 Se\n0.620171 0.531630 0.128966 Se\n0.371384 0.023113 0.867313 Se\n0.628616 0.976887 0.367313 Se\n0.371384 0.476887 0.367313 Se\n0.628616 0.523113 0.867313 Se\n0.871603 0.044512 0.138257 Se\n0.128397 0.955488 0.638257 Se\n0.871603 0.455488 0.638257 Se\n0.128397 0.544512 0.138257 Se\n0.879147 0.210010 0.499130 Se\n0.120853 0.789990 0.999130 Se\n0.879147 0.289990 0.999130 Se\n0.120853 0.710010 0.499130 Se\n0.379985 0.210783 0.521918 Se\n0.620015 0.789217 0.021918 Se\n0.379985 0.289217 0.021918 Se\n0.620015 0.710783 0.521918 Se\n0.128565 0.232155 0.776390 Se\n0.871435 0.767845 0.276390 Se\n0.128565 0.267845 0.276390 Se\n0.871435 0.732155 0.776390 Se\n0.632407 0.230344 0.778217 Se\n0.367593 0.769656 0.278217 Se\n0.632407 0.269656 0.278217 Se\n0.367593 0.730344 0.778217 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Sm",
"density": 5.767082410051888,
"density_atomic": 0.03793486528660195,
"volume": 1476.2145476704354,
"volume_molar": 15.874949639341235,
"formula_full": "Sm16 Mg8 Se32",
"formula_reduced": "Sm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -307.15713234,
"energy_per_atom": -5.484948791785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.05313234,
"band_gap": 1.0750000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.162000Z",
"spacegroup": 29
},
{
"id": "mp-1228129",
"created_at": "2022-09-04T14:44:15.390961Z",
"structure_string": "Ba4 In1 Sb1 O8\n1.0\n2.997700 -6.712689 0.000000\n2.997700 6.712689 0.000000\n0.000000 0.000000 6.004868\nBa In Sb O\n4 1 1 8\ndirect\n0.354297 0.645703 0.000000 Ba\n0.854859 0.145141 0.500000 Ba\n0.145141 0.854859 0.500000 Ba\n0.645703 0.354297 0.000000 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.261339 0.261339 0.736059 O\n0.738661 0.738661 0.263941 O\n0.738661 0.738661 0.736059 O\n0.261339 0.261339 0.263941 O\n0.159699 0.840301 0.000000 O\n0.652677 0.347323 0.500000 O\n0.347323 0.652677 0.500000 O\n0.840301 0.159699 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"In",
"Sb",
"O"
],
"chemical_system": "Ba-In-O-Sb",
"density": 6.2794366777540125,
"density_atomic": 0.05793084726112496,
"volume": 241.66744768800976,
"volume_molar": 10.39539562205094,
"formula_full": "Ba4 In1 Sb1 O8",
"formula_reduced": "Ba4InSbO8",
"formula_anonymous": "ABC4D8",
"energy": -91.66613911,
"energy_per_atom": -6.547581365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.17013911,
"band_gap": 2.4138,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.953000Z",
"spacegroup": 65
}
]
}