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_gap_direct&page=11452",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=11450",
"results": [
{
"id": "mp-675976",
"created_at": "2022-09-04T14:46:11.393358Z",
"structure_string": "K2 P2 O6\n1.0\n5.137589 0.000000 0.000000\n0.642293 6.006066 0.000000\n0.910068 2.738109 5.750851\nK P O\n2 2 6\ndirect\n0.289736 0.333776 0.941796 K\n0.710264 0.666224 0.058204 K\n0.052717 0.156809 0.572268 P\n0.947283 0.843191 0.427732 P\n0.152931 0.375433 0.355719 O\n0.696522 0.973283 0.280477 O\n0.224693 0.814563 0.939178 O\n0.775307 0.185437 0.060822 O\n0.303478 0.026717 0.719523 O\n0.847069 0.624567 0.644281 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 2.209724067552987,
"density_atomic": 0.05635317968618781,
"volume": 177.45227608604674,
"volume_molar": 10.686425847725552,
"formula_full": "K2 P2 O6",
"formula_reduced": "KPO3",
"formula_anonymous": "ABC3",
"energy": -54.70951085,
"energy_per_atom": -5.470951085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.74351085,
"band_gap": 0.7652000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.026000Z",
"spacegroup": 2
},
{
"id": "mp-24428",
"created_at": "2022-09-04T14:46:12.955921Z",
"structure_string": "K2 H4 N2\n1.0\n3.824061 0.000000 0.000000\n0.000000 4.625007 0.000000\n0.000000 0.597969 6.254648\nK H N\n2 4 2\ndirect\n0.250000 0.776152 0.313377 K\n0.750000 0.223848 0.686624 K\n0.542752 0.296942 0.131374 H\n0.042752 0.703058 0.868626 H\n0.957248 0.296942 0.131374 H\n0.457248 0.703058 0.868626 H\n0.750000 0.272513 0.236933 N\n0.250000 0.727487 0.763067 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"H",
"N"
],
"chemical_system": "H-K-N",
"density": 1.6548367477087478,
"density_atomic": 0.07231858296142299,
"volume": 110.62163654765541,
"volume_molar": 8.327238329894268,
"formula_full": "K2 H4 N2",
"formula_reduced": "KH2N",
"formula_anonymous": "ABC2",
"energy": -35.94665328,
"energy_per_atom": -4.49333166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.22465328,
"band_gap": 2.0676,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.300000Z",
"spacegroup": 11
},
{
"id": "mp-1202880",
"created_at": "2022-09-04T14:46:12.025475Z",
"structure_string": "Ba4 B32 H16 O60\n1.0\n8.069508 0.000000 0.000000\n0.000000 14.282344 0.000000\n-8.031747 0.000000 10.073369\nBa B H O\n4 32 16 60\ndirect\n0.798010 0.157866 0.877570 Ba\n0.798010 0.342134 0.377570 Ba\n0.201990 0.842134 0.122430 Ba\n0.201990 0.657866 0.622430 Ba\n0.384926 0.303546 0.381537 B\n0.384926 0.196454 0.881537 B\n0.615074 0.696454 0.618463 B\n0.615074 0.803546 0.118463 B\n0.217402 0.258411 0.147396 B\n0.217402 0.241589 0.647396 B\n0.782598 0.741589 0.852604 B\n0.782598 0.758411 0.352604 B\n0.323637 0.317832 0.008338 B\n0.323637 0.182168 0.508338 B\n0.676363 0.682168 0.991662 B\n0.676363 0.817832 0.491662 B\n0.120966 0.459414 0.876300 B\n0.120966 0.040586 0.376300 B\n0.879034 0.540586 0.123700 B\n0.879034 0.959414 0.623700 B\n0.060376 0.313463 0.747324 B\n0.060376 0.186537 0.247324 B\n0.939624 0.686537 0.252676 B\n0.939624 0.813463 0.752676 B\n0.683209 0.250367 0.607549 B\n0.683209 0.249633 0.107549 B\n0.316791 0.749633 0.392451 B\n0.316791 0.750367 0.892451 B\n0.679132 0.928032 0.002401 B\n0.679132 0.571968 0.502401 B\n0.320868 0.071968 0.997599 B\n0.320868 0.428032 0.497599 B\n0.446107 0.924528 0.749637 B\n0.446107 0.575472 0.249637 B\n0.553893 0.075472 0.250363 B\n0.553893 0.424528 0.750363 B\n0.903916 0.024572 0.116456 H\n0.903916 0.475428 0.616456 H\n0.096084 0.975428 0.883544 H\n0.096084 0.524572 0.383544 H\n0.225188 0.894397 0.556889 H\n0.225188 0.605603 0.056889 H\n0.774812 0.105603 0.443111 H\n0.774812 0.394397 0.943111 H\n0.441067 0.023081 0.638430 H\n0.441067 0.476919 0.138430 H\n0.558933 0.976919 0.361570 H\n0.558933 0.523081 0.861570 H\n0.949984 0.575447 0.790908 H\n0.949984 0.924553 0.290908 H\n0.050016 0.424553 0.209092 H\n0.050016 0.075447 0.709092 H\n0.611145 0.295600 0.492364 O\n0.611145 0.204400 0.992364 O\n0.388855 0.704400 0.507636 O\n0.388855 0.795600 0.007636 O\n0.289131 0.388469 0.389830 O\n0.289131 0.111531 0.889830 O\n0.710869 0.611531 0.610170 O\n0.710869 0.888469 0.110170 O\n0.361916 0.308745 0.259769 O\n0.361916 0.191255 0.759769 O\n0.638084 0.691255 0.740231 O\n0.638084 0.808745 0.240231 O\n0.195037 0.264062 0.032825 O\n0.195037 0.235938 0.532825 O\n0.804963 0.735938 0.967175 O\n0.804963 0.764062 0.467175 O\n0.274234 0.418134 0.995775 O\n0.274234 0.081866 0.495775 O\n0.725766 0.581866 0.004225 O\n0.725766 0.918134 0.504225 O\n0.515441 0.899706 0.874676 O\n0.515441 0.600294 0.374676 O\n0.484559 0.100294 0.125324 O\n0.484559 0.399706 0.625324 O\n0.023536 0.412911 0.757783 O\n0.023536 0.087089 0.257783 O\n0.976464 0.587089 0.242217 O\n0.976464 0.912911 0.742217 O\n0.268437 0.282865 0.878177 O\n0.268437 0.217135 0.378177 O\n0.731563 0.717135 0.121823 O\n0.731563 0.782865 0.621823 O\n0.081213 0.303711 0.642927 O\n0.081213 0.196289 0.142927 O\n0.918787 0.696289 0.357073 O\n0.918787 0.803711 0.857073 O\n0.889561 0.254448 0.721757 O\n0.889561 0.245552 0.221757 O\n0.110439 0.745552 0.278243 O\n0.110439 0.754448 0.778243 O\n0.550312 0.193601 0.613149 O\n0.550312 0.306399 0.113149 O\n0.449688 0.806399 0.386851 O\n0.449688 0.693601 0.886851 O\n0.822788 0.995900 0.025636 O\n0.822788 0.504100 0.525636 O\n0.177212 0.004100 0.974364 O\n0.177212 0.495900 0.474364 O\n0.287966 0.869092 0.645685 O\n0.287966 0.630908 0.145685 O\n0.712034 0.130908 0.354315 O\n0.712034 0.369092 0.854315 O\n0.532677 0.999709 0.732197 O\n0.532677 0.500291 0.232197 O\n0.467323 0.000291 0.267803 O\n0.467323 0.499709 0.767803 O\n0.071343 0.551830 0.878546 O\n0.071343 0.948170 0.378546 O\n0.928657 0.448170 0.121454 O\n0.928657 0.051830 0.621454 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Ba",
"B",
"H",
"O"
],
"chemical_system": "B-Ba-H-O",
"density": 2.6765975230867824,
"density_atomic": 0.09647098971426674,
"volume": 1160.9707781761954,
"volume_molar": 6.242437003949808,
"formula_full": "Ba4 B32 H16 O60",
"formula_reduced": "BaB8H4O15",
"formula_anonymous": "AB4C8D15",
"energy": -864.85582413,
"energy_per_atom": -7.721927001160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -823.63582413,
"band_gap": 5.6377,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.5586535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.651000Z",
"spacegroup": 14
},
{
"id": "mp-1520614",
"created_at": "2022-09-04T14:46:12.569568Z",
"structure_string": "K1 Ba1 Bi1 W1 O6\n1.0\n-0.000000 -4.299389 -4.299389\n4.299389 0.000000 -4.299389\n4.299389 -4.299389 -0.000000\nK Ba Bi W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.727850 0.272150 0.272150 O\n0.272150 0.727850 0.727850 O\n0.727850 0.272150 0.727850 O\n0.272150 0.727850 0.272150 O\n0.727850 0.727850 0.272150 O\n0.272150 0.272150 0.727850 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ba",
"Bi",
"W",
"O"
],
"chemical_system": "Ba-Bi-K-O-W",
"density": 6.949900784199405,
"density_atomic": 0.06291435975706708,
"volume": 158.94622529122557,
"volume_molar": 9.571965419744325,
"formula_full": "K1 Ba1 Bi1 W1 O6",
"formula_reduced": "KBaBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.86674441,
"energy_per_atom": -7.286674441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.30674441,
"band_gap": 2.4187,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.337000Z",
"spacegroup": 216
},
{
"id": "mp-758389",
"created_at": "2022-09-04T14:46:10.710988Z",
"structure_string": "Li1 Nb1 Te3 O12\n1.0\n8.534255 0.000000 0.000000\n0.000000 5.004240 0.000000\n0.000000 0.094293 5.290813\nLi Nb Te O\n1 1 3 12\ndirect\n0.801430 0.500000 0.500000 Li\n0.898180 0.000000 0.000000 Nb\n0.577438 0.500000 0.000000 Te\n0.395021 0.500000 0.500000 Te\n0.086977 0.000000 0.500000 Te\n0.740230 0.267425 0.877692 O\n0.415948 0.290344 0.816531 O\n0.067198 0.198316 0.804364 O\n0.568279 0.702107 0.676907 O\n0.924497 0.785333 0.676532 O\n0.247183 0.750998 0.638107 O\n0.247183 0.249002 0.361893 O\n0.924497 0.214667 0.323468 O\n0.568279 0.297893 0.323093 O\n0.067198 0.801684 0.195636 O\n0.415948 0.709656 0.183469 O\n0.740230 0.732575 0.122308 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te",
"density": 4.957870096575471,
"density_atomic": 0.07523549178893167,
"volume": 225.9571858411241,
"volume_molar": 8.004388110992519,
"formula_full": "Li1 Nb1 Te3 O12",
"formula_reduced": "LiNb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy": -111.45600275,
"energy_per_atom": -6.556235455882352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.21200275,
"band_gap": 1.6715999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.292000Z",
"spacegroup": 3
},
{
"id": "mp-30309",
"created_at": "2022-09-04T14:46:12.027307Z",
"structure_string": "Y4 Au10 F42\n1.0\n8.127085 0.000000 0.000000\n0.000000 9.203191 0.000000\n0.000000 9.007308 12.147458\nY Au F\n4 10 42\ndirect\n0.667949 0.184741 0.497962 Y\n0.667949 0.815259 0.002038 Y\n0.332051 0.815259 0.502038 Y\n0.332051 0.184741 0.997962 Y\n0.560154 0.305802 0.706366 Au\n0.560154 0.694198 0.793634 Au\n0.831805 0.127880 0.095132 Au\n0.831805 0.872120 0.404868 Au\n0.168195 0.872120 0.904868 Au\n0.168195 0.127880 0.595132 Au\n0.439846 0.305802 0.206366 Au\n0.439846 0.694198 0.293634 Au\n0.018007 0.500000 0.250000 Au\n0.981993 0.500000 0.750000 Au\n0.416850 0.306658 0.810629 F\n0.416850 0.693342 0.689371 F\n0.583150 0.693342 0.189371 F\n0.583150 0.306658 0.310629 F\n0.410090 0.857276 0.897451 F\n0.410090 0.142724 0.602549 F\n0.589910 0.142724 0.102549 F\n0.589910 0.857276 0.397451 F\n0.174922 0.015148 0.964870 F\n0.174922 0.984852 0.535130 F\n0.825078 0.984852 0.035130 F\n0.825078 0.015148 0.464870 F\n0.149274 0.396215 0.869150 F\n0.149274 0.603785 0.630850 F\n0.674093 0.918399 0.678933 F\n0.674093 0.081601 0.821067 F\n0.325907 0.081601 0.321067 F\n0.325907 0.918399 0.178933 F\n0.926693 0.880395 0.909976 F\n0.926693 0.119605 0.590024 F\n0.073307 0.119605 0.090024 F\n0.073307 0.880395 0.409976 F\n0.699761 0.695709 0.899659 F\n0.699761 0.304291 0.600341 F\n0.300239 0.304291 0.100341 F\n0.300239 0.695709 0.399659 F\n0.153788 0.746958 0.837980 F\n0.153788 0.253042 0.662020 F\n0.846212 0.253042 0.162020 F\n0.846212 0.746958 0.337980 F\n0.500000 0.000000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.536398 0.462672 0.415502 F\n0.536398 0.537328 0.084498 F\n0.463602 0.537328 0.584498 F\n0.463602 0.462672 0.915502 F\n0.189535 0.400697 0.361010 F\n0.189535 0.599303 0.138990 F\n0.810465 0.599303 0.638990 F\n0.810465 0.400697 0.861010 F\n0.850726 0.396215 0.369150 F\n0.850726 0.603785 0.130850 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Y",
"Au",
"F"
],
"chemical_system": "Au-F-Y",
"density": 5.708122864898072,
"density_atomic": 0.06163528145685799,
"volume": 908.5705244843825,
"volume_molar": 9.770606408628531,
"formula_full": "Y4 Au10 F42",
"formula_reduced": "Y2Au5F21",
"formula_anonymous": "A2B5C21",
"energy": -263.38880273,
"energy_per_atom": -4.703371477321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.98480273,
"band_gap": 1.7087,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.562000Z",
"spacegroup": 13
},
{
"id": "mp-657344",
"created_at": "2022-09-04T14:46:12.464484Z",
"structure_string": "Na24 B52 O90\n1.0\n9.640269 0.000000 0.000000\n0.010733 -10.747420 0.000000\n-4.818835 5.347680 -16.855770\nNa B O\n24 52 90\ndirect\n0.478571 0.686758 0.089359 Na\n0.965043 0.676412 0.248787 Na\n0.181201 0.164761 0.592903 Na\n0.905490 0.803901 0.601399 Na\n0.282561 0.173866 0.248119 Na\n0.412706 0.664615 0.594697 Na\n0.098095 0.201255 0.399845 Na\n0.125304 0.774903 0.089236 Na\n0.247315 0.698156 0.744727 Na\n0.874347 0.690664 0.911644 Na\n0.752841 0.955837 0.254400 Na\n0.389243 0.097560 0.910829 Na\n0.031102 0.426111 0.752415 Na\n0.693349 0.302239 0.599029 Na\n0.611876 0.190843 0.089150 Na\n0.493555 0.200182 0.744498 Na\n0.961927 0.275976 0.088951 Na\n0.306976 0.702209 0.399989 Na\n0.502284 0.454079 0.253226 Na\n0.715642 0.928778 0.752503 Na\n0.814192 0.574398 0.406115 Na\n0.590224 0.073106 0.407722 Na\n0.517285 0.598383 0.909155 Na\n0.036631 0.185358 0.910999 Na\n0.873358 0.985410 0.952814 B\n0.064315 0.770971 0.459828 B\n0.702484 0.144681 0.911579 B\n0.258559 0.962443 0.691117 B\n0.825349 0.838908 0.394780 B\n0.571678 0.566024 0.465725 B\n0.815719 0.413469 0.234887 B\n0.428055 0.101706 0.535285 B\n0.918681 0.206409 0.228757 B\n0.602038 0.809593 0.540680 B\n0.581419 0.678353 0.765059 B\n0.894138 0.067013 0.465522 B\n0.182470 0.179025 0.764905 B\n0.419190 0.911958 0.233968 B\n0.049141 0.928422 0.388183 B\n0.950576 0.539639 0.611012 B\n0.140453 0.847752 0.870631 B\n0.432247 0.461986 0.691134 B\n0.222610 0.911077 0.302163 B\n0.079832 0.412165 0.303633 B\n0.776600 0.608509 0.696150 B\n0.653489 0.881866 0.013798 B\n0.257013 0.400605 0.876684 B\n0.920000 0.531887 0.047946 B\n0.740837 0.269653 0.308347 B\n0.382616 0.023898 0.123207 B\n0.740451 0.524023 0.123245 B\n0.570372 0.338818 0.394776 B\n0.792148 0.733348 0.087983 B\n0.339787 0.428178 0.388516 B\n0.174627 0.443852 0.605449 B\n0.207879 0.645142 0.912366 B\n0.567560 0.770486 0.308744 B\n0.360804 0.380142 0.013165 B\n0.347287 0.867578 0.986343 B\n0.860956 0.977546 0.129035 B\n0.690837 0.478031 0.771165 B\n0.127332 0.031102 0.047637 B\n0.618973 0.900620 0.876631 B\n0.937479 0.310963 0.540009 B\n0.310479 0.705384 0.228430 B\n0.107440 0.602231 0.535108 B\n0.918701 0.109554 0.696430 B\n0.269154 0.475689 0.128830 B\n0.430762 0.943523 0.605748 B\n0.398458 0.271858 0.460901 B\n0.728796 0.347280 0.870358 B\n0.080550 0.977753 0.770450 B\n0.636819 0.366437 0.985841 B\n0.295422 0.231469 0.086985 B\n0.659941 0.039179 0.611335 B\n0.078925 0.484486 0.952881 B\n0.838233 0.286544 0.182834 O\n0.035824 0.196264 0.711843 O\n0.771557 0.404222 0.821607 O\n0.462900 0.824897 0.544975 O\n0.735672 0.215380 0.858194 O\n0.847377 0.112602 0.956551 O\n0.343612 0.892247 0.646940 O\n0.460547 0.997607 0.194979 O\n0.264700 0.097348 0.709531 O\n0.129327 0.975955 0.342664 O\n0.739120 0.666850 0.134636 O\n0.213956 0.476277 0.343259 O\n0.672808 0.694203 0.710689 O\n0.541719 0.802833 0.804688 O\n0.860104 0.188808 0.506486 O\n0.646172 0.687977 0.507247 O\n0.356471 0.259694 0.025716 O\n0.864603 0.411989 0.571521 O\n0.999425 0.954007 0.000534 O\n0.706085 0.910721 0.572305 O\n0.108317 0.611726 0.956893 O\n0.617152 0.446392 0.055608 O\n0.785001 0.132940 0.655655 O\n0.062124 0.276228 0.279956 O\n0.537426 0.281647 0.456031 O\n0.563560 0.892362 0.944342 O\n0.135844 0.839923 0.427554 O\n0.080762 0.326111 0.544189 O\n0.879980 0.857551 0.140898 O\n0.734679 0.498467 0.195446 O\n0.122636 0.380742 0.902922 O\n0.869535 0.633087 0.655680 O\n0.742971 0.991868 0.068755 O\n0.215514 0.775135 0.277987 O\n0.574080 0.096141 0.548050 O\n0.161556 0.102985 0.816822 O\n0.670597 0.761699 0.026438 O\n0.780208 0.882005 0.901866 O\n0.936014 0.998230 0.721276 O\n0.951747 0.083496 0.178055 O\n0.566638 0.017276 0.659414 O\n0.434004 0.358102 0.340906 O\n0.437540 0.947727 0.055219 O\n0.152009 0.153723 0.042567 O\n0.443225 0.597094 0.710584 O\n0.260120 0.355073 0.139929 O\n0.381350 0.391221 0.943789 O\n0.655800 0.603482 0.817142 O\n0.327081 0.489683 0.068529 O\n0.091533 0.516306 0.659169 O\n0.974382 0.597886 0.548320 O\n0.604883 0.031234 0.864861 O\n0.304158 0.391498 0.645806 O\n0.221396 0.978647 0.098265 O\n0.262018 0.303548 0.804296 O\n0.293956 0.340385 0.428540 O\n0.141885 0.683916 0.494490 O\n0.256237 0.923075 0.931970 O\n0.552341 0.396657 0.716008 O\n0.324728 0.981955 0.286631 O\n0.785983 0.498085 0.721727 O\n0.920085 0.780666 0.454706 O\n0.050324 0.903224 0.820446 O\n0.999484 0.453777 0.000489 O\n0.640200 0.233382 0.972638 O\n0.348978 0.029919 0.562699 O\n0.214008 0.530895 0.563106 O\n0.425489 0.548626 0.451763 O\n0.026547 0.049322 0.451436 O\n0.672097 0.421555 0.931062 O\n0.556391 0.885996 0.289472 O\n0.787507 0.967967 0.438417 O\n0.733833 0.386410 0.289982 O\n0.354610 0.184463 0.495377 O\n0.258432 0.531581 0.865148 O\n0.832850 0.177888 0.282027 O\n0.906926 0.859191 0.340738 O\n0.875811 0.478781 0.098100 O\n0.651339 0.467828 0.437623 O\n0.394842 0.166363 0.134554 O\n0.331164 0.734339 0.973109 O\n0.962187 0.483651 0.287716 O\n0.658701 0.245590 0.354647 O\n0.163506 0.896282 0.715238 O\n0.892382 0.655382 0.044226 O\n0.449295 0.678761 0.283238 O\n0.696207 0.746474 0.355045 O\n0.345582 0.784496 0.182096 O\n0.228923 0.581375 0.178371 O\n0.121171 0.716428 0.859350 O\n",
"nsites": 166,
"nelements": 3,
"elements": [
"Na",
"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 2.428322324906922,
"density_atomic": 0.0950530633608575,
"volume": 1746.392952847832,
"volume_molar": 6.335556737543185,
"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
"formula_anonymous": "A12B26C45",
"energy": -1280.20044748,
"energy_per_atom": -7.712050888433735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.37044748,
"band_gap": 4.7415,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.246000Z",
"spacegroup": 9
},
{
"id": "mp-1364220",
"created_at": "2022-09-04T14:46:13.314094Z",
"structure_string": "Zn12 Co8 Ge12 O48\n1.0\n-5.957217 5.957217 5.957217\n5.957217 -5.957217 5.957217\n5.957217 5.957217 -5.957217\nZn Co Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.750000 0.125000 0.375000 Zn\n0.250000 0.375000 0.125000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.250000 0.375000 Zn\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.423405 0.823575 0.798239 O\n0.874834 0.400169 0.076595 O\n0.099831 0.974664 0.676425 O\n0.525336 0.625166 0.701761 O\n0.676425 0.076595 0.701761 O\n0.625166 0.701761 0.525336 O\n0.625166 0.423405 0.099831 O\n0.701761 0.525336 0.625166 O\n0.823575 0.525336 0.400169 O\n0.974664 0.798239 0.874834 O\n0.798239 0.874834 0.974664 O\n0.701761 0.676425 0.076595 O\n0.423405 0.099831 0.625166 O\n0.400169 0.823575 0.525336 O\n0.076595 0.701761 0.676425 O\n0.099831 0.625166 0.423405 O\n0.525336 0.400169 0.823575 O\n0.076595 0.874834 0.400169 O\n0.974664 0.676425 0.099831 O\n0.176425 0.474664 0.599831 O\n0.676425 0.099831 0.974664 O\n0.798239 0.423405 0.823575 O\n0.400169 0.076595 0.874834 O\n0.874834 0.974664 0.798239 O\n0.576595 0.176425 0.201761 O\n0.125166 0.599831 0.923405 O\n0.900169 0.025336 0.323575 O\n0.474664 0.374834 0.298239 O\n0.323575 0.923405 0.298239 O\n0.374834 0.298239 0.474664 O\n0.374834 0.576595 0.900169 O\n0.298239 0.474664 0.374834 O\n0.125166 0.025336 0.201761 O\n0.599831 0.923405 0.125166 O\n0.201761 0.576595 0.176425 O\n0.176425 0.201761 0.576595 O\n0.323575 0.900169 0.025336 O\n0.025336 0.323575 0.900169 O\n0.923405 0.125166 0.599831 O\n0.474664 0.599831 0.176425 O\n0.900169 0.374834 0.576595 O\n0.923405 0.298239 0.323575 O\n0.599831 0.176425 0.474664 O\n0.576595 0.900169 0.374834 O\n0.298239 0.323575 0.923405 O\n0.201761 0.125166 0.025336 O\n0.025336 0.201761 0.125166 O\n0.823575 0.798239 0.423405 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-O-Zn",
"density": 5.686710454736552,
"density_atomic": 0.09460187303542768,
"volume": 845.649218488947,
"volume_molar": 6.365773284155542,
"formula_full": "Zn12 Co8 Ge12 O48",
"formula_reduced": "Zn3Co2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -502.41094617,
"energy_per_atom": -6.280136827125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.33094617,
"band_gap": 2.1989,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.410000Z",
"spacegroup": 230
},
{
"id": "mp-14476",
"created_at": "2022-09-04T14:46:07.252348Z",
"structure_string": "Li4 Rh4 O8\n1.0\n0.000000 4.304832 4.304832\n4.304832 0.000000 4.304832\n4.304832 4.304832 0.000000\nLi Rh O\n4 4 8\ndirect\n0.125000 0.125000 0.625000 Li\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.625000 0.625000 0.625000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n0.625000 0.125000 0.625000 Rh\n0.397776 0.867408 0.867408 O\n0.382592 0.852224 0.382592 O\n0.867408 0.867408 0.867408 O\n0.867408 0.867408 0.397776 O\n0.867408 0.397776 0.867408 O\n0.382592 0.382592 0.852224 O\n0.852224 0.382592 0.382592 O\n0.382592 0.382592 0.382592 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Rh",
"O"
],
"chemical_system": "Li-O-Rh",
"density": 5.905075043629841,
"density_atomic": 0.10028162547054073,
"volume": 159.55066468981644,
"volume_molar": 6.005228506960227,
"formula_full": "Li4 Rh4 O8",
"formula_reduced": "LiRhO2",
"formula_anonymous": "ABC2",
"energy": -101.4107297,
"energy_per_atom": -6.33817060625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.9147297,
"band_gap": 1.3834999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.64e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.459000Z",
"spacegroup": 227
},
{
"id": "mp-1181413",
"created_at": "2022-09-04T14:46:08.937609Z",
"structure_string": "Fe4 H4 O8\n1.0\n3.710257 0.000000 0.000000\n0.000000 5.394390 0.000000\n0.000000 0.000000 8.059144\nFe H O\n4 4 8\ndirect\n0.250000 0.711304 0.758324 Fe\n0.250000 0.788696 0.258324 Fe\n0.750000 0.288696 0.241676 Fe\n0.750000 0.211304 0.741676 Fe\n0.250000 0.508682 0.495964 H\n0.250000 0.991318 0.995964 H\n0.750000 0.491318 0.504036 H\n0.750000 0.008682 0.004036 H\n0.250000 0.145800 0.262188 O\n0.250000 0.354200 0.762188 O\n0.750000 0.854200 0.737812 O\n0.750000 0.645800 0.237812 O\n0.250000 0.692212 0.499507 O\n0.250000 0.807788 0.999507 O\n0.750000 0.307788 0.500493 O\n0.750000 0.192212 0.000493 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.6588093092438165,
"density_atomic": 0.09919384665681985,
"volume": 161.30032798662472,
"volume_molar": 6.071082998560135,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -107.84638082,
"energy_per_atom": -6.74039880125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.32638082,
"band_gap": 0.9061,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9972923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.104000Z",
"spacegroup": 62
},
{
"id": "mp-625671",
"created_at": "2022-09-04T14:46:27.926751Z",
"structure_string": "Mn1 H2 O2\n1.0\n-3.370109 0.000000 0.000000\n1.682788 2.925452 0.000000\n-0.179454 -0.662222 -4.957896\nMn H O\n1 2 2\ndirect\n0.051576 0.005859 0.976900 Mn\n0.430230 0.581334 0.568995 H\n0.844949 0.449318 0.384032 H\n0.375270 0.620003 0.760791 O\n0.736614 0.406008 0.198888 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.0218577567216323,
"density_atomic": 0.10229058622973251,
"volume": 48.88035335696086,
"volume_molar": 5.887287366283137,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
"energy": -33.56072959,
"energy_per_atom": -6.712145918,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.51872959,
"band_gap": 1.3187,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.960000Z",
"spacegroup": 1
},
{
"id": "mp-645338",
"created_at": "2022-09-04T14:46:13.316011Z",
"structure_string": "Sm16 B48 O96\n1.0\n7.506899 0.000000 0.000000\n0.000000 12.478454 0.000000\n0.000000 0.000000 16.243523\nSm B O\n16 48 96\ndirect\n0.750000 0.493563 0.620061 Sm\n0.250000 0.931368 0.170973 Sm\n0.250000 0.586039 0.048034 Sm\n0.250000 0.273838 0.873160 Sm\n0.250000 0.506437 0.379939 Sm\n0.750000 0.068632 0.829027 Sm\n0.750000 0.773838 0.626840 Sm\n0.250000 0.913961 0.548034 Sm\n0.250000 0.226162 0.373160 Sm\n0.750000 0.413961 0.951966 Sm\n0.750000 0.086039 0.451966 Sm\n0.250000 0.568632 0.670973 Sm\n0.250000 0.993563 0.879939 Sm\n0.750000 0.726162 0.126840 Sm\n0.750000 0.431367 0.329027 Sm\n0.750000 0.006437 0.120061 Sm\n0.929049 0.687219 0.783089 B\n0.924414 0.481237 0.154555 B\n0.922572 0.855487 0.889981 B\n0.424414 0.518763 0.845445 B\n0.572805 0.844650 0.441551 B\n0.568560 0.128985 0.256558 B\n0.061700 0.820170 0.029499 B\n0.072805 0.344650 0.058449 B\n0.077428 0.144513 0.110019 B\n0.427195 0.344650 0.058449 B\n0.077428 0.355487 0.610019 B\n0.561700 0.320170 0.470501 B\n0.075586 0.981237 0.345445 B\n0.429049 0.187219 0.716911 B\n0.070951 0.187219 0.716911 B\n0.068560 0.871015 0.743442 B\n0.929049 0.812781 0.283089 B\n0.070951 0.312781 0.216911 B\n0.927195 0.844650 0.441551 B\n0.438300 0.679830 0.529499 B\n0.938300 0.320170 0.470501 B\n0.568560 0.371015 0.756558 B\n0.922572 0.644513 0.389981 B\n0.927195 0.655350 0.941551 B\n0.561700 0.179830 0.970501 B\n0.572805 0.655350 0.941551 B\n0.422572 0.144513 0.110019 B\n0.931440 0.371015 0.756558 B\n0.575586 0.018763 0.654555 B\n0.577428 0.855487 0.889981 B\n0.577428 0.644513 0.389981 B\n0.924414 0.018763 0.654555 B\n0.931440 0.128985 0.256558 B\n0.424414 0.981237 0.345445 B\n0.061700 0.679830 0.529499 B\n0.072805 0.155350 0.558449 B\n0.427195 0.155350 0.558449 B\n0.938300 0.179830 0.970501 B\n0.068560 0.628985 0.243442 B\n0.429049 0.312781 0.216911 B\n0.575586 0.481237 0.154555 B\n0.431440 0.871015 0.743442 B\n0.570951 0.812781 0.283089 B\n0.438300 0.820170 0.029499 B\n0.570951 0.687219 0.783089 B\n0.422572 0.355487 0.610019 B\n0.075586 0.518763 0.845445 B\n0.431440 0.628985 0.243442 B\n0.572879 0.765321 0.370620 O\n0.250000 0.392999 0.047306 O\n0.437687 0.875956 0.950842 O\n0.072879 0.234679 0.629380 O\n0.250000 0.465018 0.839199 O\n0.516702 0.730813 0.225047 O\n0.250000 0.034982 0.339199 O\n0.947537 0.067073 0.572168 O\n0.750000 0.608658 0.421252 O\n0.560225 0.434006 0.833475 O\n0.572879 0.734679 0.870620 O\n0.534592 0.920428 0.815460 O\n0.562313 0.375956 0.549158 O\n0.461616 0.373585 0.405902 O\n0.983298 0.769187 0.725047 O\n0.250000 0.391342 0.578748 O\n0.038384 0.126415 0.905902 O\n0.483298 0.269187 0.774953 O\n0.750000 0.137283 0.224948 O\n0.559458 0.398360 0.218239 O\n0.250000 0.351754 0.244328 O\n0.427121 0.234679 0.629380 O\n0.440542 0.898360 0.281761 O\n0.062313 0.624044 0.450842 O\n0.516257 0.708316 0.018824 O\n0.560225 0.065994 0.333475 O\n0.437687 0.624044 0.450842 O\n0.750000 0.534982 0.160801 O\n0.016702 0.230813 0.274953 O\n0.927121 0.734679 0.870620 O\n0.250000 0.108658 0.078748 O\n0.059458 0.898360 0.281761 O\n0.538384 0.873585 0.094098 O\n0.060225 0.565994 0.166525 O\n0.016702 0.269187 0.774953 O\n0.750000 0.965018 0.660801 O\n0.062313 0.875956 0.950842 O\n0.750000 0.362717 0.724948 O\n0.250000 0.107001 0.547306 O\n0.250000 0.862717 0.775052 O\n0.439775 0.934006 0.666525 O\n0.250000 0.148246 0.744328 O\n0.750000 0.302641 0.438460 O\n0.034592 0.420428 0.684540 O\n0.440542 0.601640 0.781761 O\n0.534592 0.579572 0.315460 O\n0.461616 0.126415 0.905902 O\n0.939775 0.434006 0.833475 O\n0.072879 0.265321 0.129380 O\n0.250000 0.637283 0.275052 O\n0.750000 0.851754 0.255672 O\n0.034592 0.079572 0.184540 O\n0.016257 0.208316 0.481176 O\n0.961616 0.873585 0.094098 O\n0.060225 0.934006 0.666525 O\n0.940542 0.398360 0.218239 O\n0.052463 0.932927 0.427832 O\n0.483743 0.291684 0.981176 O\n0.250000 0.802641 0.061540 O\n0.483298 0.230813 0.274953 O\n0.750000 0.892999 0.452694 O\n0.465408 0.079572 0.184540 O\n0.965408 0.920428 0.815460 O\n0.940542 0.101640 0.718239 O\n0.750000 0.648246 0.755672 O\n0.983743 0.708316 0.018824 O\n0.516257 0.791684 0.518824 O\n0.516702 0.769187 0.725047 O\n0.937687 0.124044 0.049158 O\n0.427121 0.265321 0.129380 O\n0.961616 0.626415 0.594098 O\n0.016257 0.291684 0.981176 O\n0.465408 0.420428 0.684540 O\n0.059458 0.601640 0.781761 O\n0.447537 0.932927 0.427832 O\n0.939775 0.065994 0.333475 O\n0.983298 0.730813 0.225047 O\n0.983743 0.791684 0.518824 O\n0.750000 0.197359 0.938460 O\n0.250000 0.697359 0.561540 O\n0.483743 0.208316 0.481176 O\n0.562313 0.124044 0.049158 O\n0.750000 0.891342 0.921252 O\n0.927121 0.765321 0.370620 O\n0.750000 0.607001 0.952694 O\n0.559458 0.101640 0.718239 O\n0.538384 0.626415 0.594098 O\n0.439775 0.565994 0.166525 O\n0.447537 0.567073 0.927832 O\n0.552463 0.432927 0.072168 O\n0.038384 0.373585 0.405902 O\n0.965408 0.579572 0.315460 O\n0.052463 0.567073 0.927832 O\n0.937687 0.375956 0.549158 O\n0.552463 0.067073 0.572168 O\n0.947537 0.432927 0.072168 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Sm",
"B",
"O"
],
"chemical_system": "B-O-Sm",
"density": 4.867923610005784,
"density_atomic": 0.10515220879457012,
"volume": 1521.6037954331791,
"volume_molar": 5.727070148155531,
"formula_full": "Sm16 B48 O96",
"formula_reduced": "Sm(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1379.7081848800003,
"energy_per_atom": -8.623176155500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1313.75618488,
"band_gap": 5.2606,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.452000Z",
"spacegroup": 62
}
]
}