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=-energy&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12164",
"results": [
{
"id": "mp-1456",
"created_at": "2022-09-04T14:41:03.079581Z",
"structure_string": "Fe64 O96\n1.0\n8.525216 0.000000 0.000000\n0.000000 8.525216 0.000000\n0.000000 0.000000 25.593016\nFe O\n64 96\ndirect\n0.247385 0.513415 0.710799 Fe\n0.752615 0.486585 0.210799 Fe\n0.013415 0.252615 0.460799 Fe\n0.986585 0.747385 0.960799 Fe\n0.486585 0.752615 0.789201 Fe\n0.513415 0.247385 0.289201 Fe\n0.252615 0.013415 0.539201 Fe\n0.747385 0.986585 0.039201 Fe\n0.757371 0.498720 0.543965 Fe\n0.242629 0.501280 0.043965 Fe\n0.998720 0.742629 0.293965 Fe\n0.001280 0.257371 0.793965 Fe\n0.501280 0.242629 0.956035 Fe\n0.498720 0.757371 0.456035 Fe\n0.742629 0.998720 0.706035 Fe\n0.257371 0.001280 0.206035 Fe\n0.993514 0.741328 0.626199 Fe\n0.006486 0.258672 0.126199 Fe\n0.241328 0.506486 0.376199 Fe\n0.758672 0.493514 0.876199 Fe\n0.258672 0.006486 0.873801 Fe\n0.741328 0.993514 0.373801 Fe\n0.506486 0.241328 0.623801 Fe\n0.493514 0.758672 0.123801 Fe\n0.110403 0.889597 0.750000 Fe\n0.889597 0.110403 0.250000 Fe\n0.389597 0.389597 0.500000 Fe\n0.610403 0.610403 0.000000 Fe\n0.884542 0.121299 0.585941 Fe\n0.115458 0.878701 0.085941 Fe\n0.621299 0.615458 0.335941 Fe\n0.378701 0.384542 0.835941 Fe\n0.878701 0.115458 0.914059 Fe\n0.121299 0.884542 0.414059 Fe\n0.615458 0.621299 0.664059 Fe\n0.384542 0.378701 0.164059 Fe\n0.885506 0.368895 0.668678 Fe\n0.114494 0.631105 0.168678 Fe\n0.868895 0.614494 0.418678 Fe\n0.131105 0.385506 0.918678 Fe\n0.631105 0.114494 0.831322 Fe\n0.368895 0.885506 0.331322 Fe\n0.614494 0.868895 0.581322 Fe\n0.385506 0.131105 0.081322 Fe\n0.356707 0.876026 0.661975 Fe\n0.643293 0.123974 0.161975 Fe\n0.376026 0.143293 0.411975 Fe\n0.623974 0.856707 0.911975 Fe\n0.123974 0.643293 0.838025 Fe\n0.876026 0.356707 0.338025 Fe\n0.143293 0.376026 0.588025 Fe\n0.856707 0.623974 0.088025 Fe\n0.363373 0.130514 0.746377 Fe\n0.636627 0.869486 0.246377 Fe\n0.630514 0.136627 0.496377 Fe\n0.369486 0.863373 0.996377 Fe\n0.869486 0.636627 0.753623 Fe\n0.130514 0.363373 0.253623 Fe\n0.136627 0.630514 0.503623 Fe\n0.863373 0.369486 0.003623 Fe\n0.624437 0.375563 0.750000 Fe\n0.375563 0.624437 0.250000 Fe\n0.875563 0.875563 0.500000 Fe\n0.124437 0.124437 0.000000 Fe\n0.108998 0.640482 0.755196 O\n0.891002 0.359518 0.255196 O\n0.140482 0.391002 0.505196 O\n0.859518 0.608998 0.005196 O\n0.359518 0.891002 0.744804 O\n0.640482 0.108998 0.244804 O\n0.391002 0.140482 0.494804 O\n0.608998 0.859518 0.994804 O\n0.859463 0.611504 0.671611 O\n0.140537 0.388496 0.171611 O\n0.111504 0.640537 0.421611 O\n0.888496 0.359463 0.921611 O\n0.388496 0.140537 0.828389 O\n0.611504 0.859463 0.328389 O\n0.640537 0.111504 0.578389 O\n0.359463 0.888496 0.078389 O\n0.886204 0.362324 0.588002 O\n0.113796 0.637676 0.088002 O\n0.862324 0.613796 0.338002 O\n0.137676 0.386204 0.838002 O\n0.637676 0.113796 0.911998 O\n0.362324 0.886204 0.411998 O\n0.613796 0.862324 0.661998 O\n0.386204 0.137676 0.161998 O\n0.617284 0.135277 0.752354 O\n0.382716 0.864723 0.252354 O\n0.635277 0.882716 0.502354 O\n0.364723 0.117284 0.002354 O\n0.864723 0.382716 0.747646 O\n0.135277 0.617284 0.247646 O\n0.882716 0.635277 0.497646 O\n0.117284 0.364723 0.997646 O\n0.392550 0.111838 0.670094 O\n0.607450 0.888162 0.170094 O\n0.611838 0.107450 0.420094 O\n0.388162 0.892550 0.920094 O\n0.888162 0.607450 0.829906 O\n0.111838 0.392550 0.329906 O\n0.107450 0.611838 0.579906 O\n0.892550 0.388162 0.079906 O\n0.383208 0.893862 0.584326 O\n0.616792 0.106138 0.084326 O\n0.393862 0.116792 0.334326 O\n0.606138 0.883208 0.834326 O\n0.106138 0.616792 0.915674 O\n0.893862 0.383208 0.415674 O\n0.116792 0.393862 0.665674 O\n0.883208 0.606138 0.165674 O\n0.878573 0.868425 0.745340 O\n0.121427 0.131575 0.245340 O\n0.368425 0.621427 0.495340 O\n0.631575 0.378573 0.995340 O\n0.131575 0.121427 0.754660 O\n0.868425 0.878573 0.254660 O\n0.621427 0.368425 0.504660 O\n0.378573 0.631575 0.004660 O\n0.631971 0.383026 0.669800 O\n0.368029 0.616974 0.169800 O\n0.883026 0.868029 0.419800 O\n0.116974 0.131971 0.919800 O\n0.616974 0.368029 0.830200 O\n0.383026 0.631971 0.330200 O\n0.868029 0.883026 0.580200 O\n0.131971 0.116974 0.080200 O\n0.113213 0.140431 0.577532 O\n0.886787 0.859569 0.077532 O\n0.640431 0.386787 0.327532 O\n0.359569 0.613213 0.827532 O\n0.859569 0.886787 0.922468 O\n0.140431 0.113213 0.422468 O\n0.386787 0.640431 0.672468 O\n0.613213 0.359569 0.172468 O\n0.858295 0.136712 0.663093 O\n0.141705 0.863288 0.163093 O\n0.636712 0.641705 0.413093 O\n0.363288 0.358295 0.913093 O\n0.863288 0.141705 0.836907 O\n0.136712 0.858295 0.336907 O\n0.641705 0.636712 0.586907 O\n0.358295 0.363288 0.086907 O\n0.128806 0.858629 0.669833 O\n0.871194 0.141371 0.169833 O\n0.358629 0.371194 0.419833 O\n0.641371 0.628806 0.919833 O\n0.141371 0.871194 0.830167 O\n0.858629 0.128806 0.330167 O\n0.371194 0.358629 0.580167 O\n0.628806 0.641371 0.080167 O\n0.631324 0.616574 0.748085 O\n0.368676 0.383426 0.248085 O\n0.116574 0.868676 0.498085 O\n0.883426 0.131324 0.998085 O\n0.383426 0.368676 0.751915 O\n0.616574 0.631324 0.251915 O\n0.868676 0.116574 0.501915 O\n0.131324 0.883426 0.001915 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.561835814321036,
"density_atomic": 0.08601768135449032,
"volume": 1860.0826885883926,
"volume_molar": 7.001049859949091,
"formula_full": "Fe64 O96",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -1271.1226494,
"energy_per_atom": -7.94451655875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1060.7866494,
"band_gap": 1.5673,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 320.043733,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.985000Z",
"spacegroup": 92
},
{
"id": "mp-1205256",
"created_at": "2022-09-04T14:45:59.795194Z",
"structure_string": "Na16 Nd8 N40 O128\n1.0\n0.000000 0.000000 8.068237\n15.198640 0.067960 0.000000\n-0.180297 21.406107 0.000000\nNa Nd N O\n16 8 40 128\ndirect\n0.330080 0.658724 0.127239 Na\n0.330080 0.841276 0.872761 Na\n0.669920 0.341276 0.872761 Na\n0.669920 0.158724 0.127239 Na\n0.186556 0.539395 0.369792 Na\n0.186556 0.960605 0.630208 Na\n0.813444 0.460605 0.630208 Na\n0.813444 0.039395 0.369792 Na\n0.325630 0.881762 0.392153 Na\n0.325630 0.618238 0.607847 Na\n0.674370 0.118238 0.607847 Na\n0.674370 0.381762 0.392153 Na\n0.234093 0.966154 0.118815 Na\n0.234093 0.533846 0.881185 Na\n0.765907 0.033846 0.881185 Na\n0.765907 0.466154 0.118815 Na\n0.823173 0.750000 0.000000 Nd\n0.176827 0.250000 0.000000 Nd\n0.851074 0.750000 0.500000 Nd\n0.148926 0.250000 0.500000 Nd\n0.830009 0.754286 0.249026 Nd\n0.830009 0.745714 0.750974 Nd\n0.169991 0.245714 0.750974 Nd\n0.169991 0.254286 0.249026 Nd\n0.510045 0.814681 0.180692 N\n0.510045 0.685319 0.819308 N\n0.489955 0.185319 0.819308 N\n0.489955 0.314681 0.180692 N\n0.155274 0.709137 0.422853 N\n0.155274 0.790863 0.577147 N\n0.844726 0.290863 0.577147 N\n0.844726 0.209137 0.422853 N\n0.520269 0.871251 0.004304 N\n0.520269 0.628749 0.995696 N\n0.479731 0.128749 0.995696 N\n0.479731 0.371251 0.004304 N\n0.016386 0.609180 0.070618 N\n0.016386 0.890820 0.929382 N\n0.983614 0.390820 0.929382 N\n0.983614 0.109180 0.070618 N\n0.705291 0.565886 0.246959 N\n0.705291 0.934114 0.753041 N\n0.294709 0.434114 0.753041 N\n0.294709 0.065886 0.246959 N\n0.141333 0.642899 0.249334 N\n0.141333 0.857101 0.750666 N\n0.858667 0.357101 0.750666 N\n0.858667 0.142899 0.249334 N\n0.016689 0.601678 0.679553 N\n0.016689 0.898322 0.320447 N\n0.983311 0.398322 0.320447 N\n0.983311 0.101678 0.679553 N\n0.649302 0.782942 0.378688 N\n0.649302 0.717058 0.621312 N\n0.350698 0.217058 0.621312 N\n0.350698 0.282942 0.378688 N\n0.742656 0.945277 0.503907 N\n0.742656 0.554723 0.496093 N\n0.257344 0.054723 0.496093 N\n0.257344 0.445277 0.503907 N\n0.950528 0.836470 0.124595 N\n0.950528 0.663530 0.875405 N\n0.049472 0.163530 0.875405 N\n0.049472 0.336470 0.124595 N\n0.503170 0.006961 0.369072 O\n0.503170 0.493039 0.630928 O\n0.496830 0.993039 0.630928 O\n0.496830 0.506961 0.369072 O\n0.522289 0.011669 0.128825 O\n0.522289 0.488331 0.871175 O\n0.477711 0.988331 0.871175 O\n0.477711 0.511669 0.128825 O\n0.610038 0.874677 0.197957 O\n0.610038 0.625323 0.802043 O\n0.389962 0.125323 0.802043 O\n0.389962 0.374677 0.197957 O\n0.549476 0.734938 0.195067 O\n0.549476 0.765062 0.804933 O\n0.450524 0.265062 0.804933 O\n0.450524 0.234938 0.195067 O\n0.380639 0.828807 0.150942 O\n0.380639 0.671193 0.849058 O\n0.619361 0.171193 0.849058 O\n0.619361 0.328807 0.150942 O\n0.048979 0.650150 0.436977 O\n0.048979 0.849850 0.563023 O\n0.951021 0.349850 0.563023 O\n0.951021 0.150150 0.436977 O\n0.282602 0.691393 0.393051 O\n0.282602 0.808607 0.606949 O\n0.717398 0.308607 0.606949 O\n0.717398 0.191393 0.393051 O\n0.122860 0.788212 0.440883 O\n0.122860 0.711788 0.559117 O\n0.877140 0.211788 0.559117 O\n0.877140 0.288212 0.440883 O\n0.548684 0.823135 0.955431 O\n0.548684 0.676865 0.044569 O\n0.451316 0.176865 0.044569 O\n0.451316 0.323135 0.955431 O\n0.630232 0.868349 0.047225 O\n0.630232 0.631651 0.952775 O\n0.369768 0.131651 0.952775 O\n0.369768 0.368349 0.047225 O\n0.393563 0.916545 0.008544 O\n0.393563 0.583455 0.991456 O\n0.606437 0.083455 0.991456 O\n0.606437 0.416545 0.008544 O\n0.865630 0.597475 0.053280 O\n0.865630 0.902525 0.946720 O\n0.134370 0.402525 0.946720 O\n0.134370 0.097475 0.053280 O\n0.090685 0.554159 0.102659 O\n0.090685 0.945841 0.897341 O\n0.909315 0.445841 0.897341 O\n0.909315 0.054159 0.102659 O\n0.085551 0.681502 0.054044 O\n0.085551 0.818498 0.945956 O\n0.914449 0.318498 0.945956 O\n0.914449 0.181502 0.054044 O\n0.785349 0.599683 0.200535 O\n0.785349 0.900317 0.799465 O\n0.214651 0.400317 0.799465 O\n0.214651 0.099683 0.200535 O\n0.675930 0.617027 0.293154 O\n0.675930 0.882973 0.706846 O\n0.324070 0.382973 0.706846 O\n0.324070 0.117027 0.293154 O\n0.339007 0.987993 0.245825 O\n0.339007 0.512007 0.754175 O\n0.660993 0.012007 0.754175 O\n0.660993 0.487993 0.245825 O\n0.036355 0.640702 0.294504 O\n0.036355 0.859298 0.705496 O\n0.963645 0.359298 0.705496 O\n0.963645 0.140702 0.294504 O\n0.267430 0.596858 0.249109 O\n0.267430 0.903142 0.750891 O\n0.732570 0.403142 0.750891 O\n0.732570 0.096858 0.249109 O\n0.107089 0.695535 0.204321 O\n0.107089 0.804465 0.795679 O\n0.892911 0.304465 0.795679 O\n0.892911 0.195535 0.204321 O\n0.864955 0.593153 0.696801 O\n0.864955 0.906847 0.303199 O\n0.135045 0.406847 0.303199 O\n0.135045 0.093153 0.696801 O\n0.084362 0.543703 0.646910 O\n0.084362 0.956297 0.353090 O\n0.915638 0.456297 0.353090 O\n0.915638 0.043703 0.646910 O\n0.092824 0.671089 0.696148 O\n0.092824 0.828911 0.303852 O\n0.907176 0.328911 0.303852 O\n0.907176 0.171089 0.696148 O\n0.798113 0.753383 0.376017 O\n0.798113 0.746617 0.623983 O\n0.201887 0.246617 0.623983 O\n0.201887 0.253383 0.376017 O\n0.583912 0.794491 0.431718 O\n0.583912 0.705509 0.568282 O\n0.416088 0.205509 0.568282 O\n0.416088 0.294491 0.431718 O\n0.574717 0.801017 0.328894 O\n0.574717 0.698983 0.671106 O\n0.425283 0.198983 0.671106 O\n0.425283 0.301017 0.328894 O\n0.697318 0.891188 0.545798 O\n0.697318 0.608812 0.454202 O\n0.302682 0.108812 0.454202 O\n0.302682 0.391188 0.545798 O\n0.833867 0.914392 0.459405 O\n0.833867 0.585608 0.540595 O\n0.166133 0.085608 0.540595 O\n0.166133 0.414392 0.459405 O\n0.298571 0.524166 0.504769 O\n0.298571 0.975834 0.495231 O\n0.701429 0.475834 0.495231 O\n0.701429 0.024166 0.504769 O\n0.004895 0.862486 0.072925 O\n0.004895 0.637514 0.927075 O\n0.995105 0.137514 0.927075 O\n0.995105 0.362486 0.072925 O\n0.994768 0.870275 0.175616 O\n0.994768 0.629725 0.824384 O\n0.005232 0.129725 0.824384 O\n0.005232 0.370275 0.175616 O\n0.847135 0.771840 0.125512 O\n0.847135 0.728160 0.874488 O\n0.152865 0.228160 0.874488 O\n0.152865 0.271840 0.125512 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Nd",
"N",
"O"
],
"chemical_system": "N-Na-Nd-O",
"density": 2.612509562394731,
"density_atomic": 0.07314149039298325,
"volume": 2625.049051754342,
"volume_molar": 8.233549422692278,
"formula_full": "Na16 Nd8 N40 O128",
"formula_reduced": "Na2NdN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.77160409,
"energy_per_atom": -6.62381043796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1183.83560409,
"band_gap": 0.4775999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.643000Z",
"spacegroup": 13
},
{
"id": "mp-1199807",
"created_at": "2022-09-04T14:44:18.451141Z",
"structure_string": "Na16 Pr8 N40 O128\n1.0\n0.000000 8.031262 0.000000\n0.022722 0.000000 15.260426\n21.427523 0.000000 -0.237874\nNa Pr N O\n16 8 40 128\ndirect\n0.331851 0.658818 0.126973 Na\n0.331851 0.841182 0.873027 Na\n0.668149 0.341182 0.873027 Na\n0.668149 0.158818 0.126973 Na\n0.235208 0.968692 0.119237 Na\n0.235208 0.531308 0.880763 Na\n0.764792 0.031308 0.880763 Na\n0.764792 0.468692 0.119237 Na\n0.185817 0.538390 0.370932 Na\n0.185817 0.961610 0.629068 Na\n0.814183 0.461610 0.629068 Na\n0.814183 0.038390 0.370932 Na\n0.329794 0.880513 0.391615 Na\n0.329794 0.619487 0.608385 Na\n0.670206 0.119487 0.608385 Na\n0.670206 0.380513 0.391615 Na\n0.825196 0.750000 0.000000 Pr\n0.174804 0.250000 0.000000 Pr\n0.852911 0.750000 0.500000 Pr\n0.147089 0.250000 0.500000 Pr\n0.831196 0.754732 0.248509 Pr\n0.831196 0.745268 0.751491 Pr\n0.168804 0.245268 0.751491 Pr\n0.168804 0.254732 0.248509 Pr\n0.508861 0.814570 0.181596 N\n0.508861 0.685430 0.818404 N\n0.491139 0.185430 0.818404 N\n0.491139 0.314570 0.181596 N\n0.159138 0.708879 0.422309 N\n0.159138 0.791121 0.577691 N\n0.840862 0.291121 0.577691 N\n0.840862 0.208879 0.422309 N\n0.519764 0.871032 0.004046 N\n0.519764 0.628968 0.995954 N\n0.480236 0.128968 0.995954 N\n0.480236 0.371032 0.004046 N\n0.018680 0.607810 0.070528 N\n0.018680 0.892190 0.929472 N\n0.981320 0.392190 0.929472 N\n0.981320 0.107810 0.070528 N\n0.706831 0.566306 0.246301 N\n0.706831 0.933694 0.753699 N\n0.293169 0.433694 0.753699 N\n0.293169 0.066306 0.246301 N\n0.146524 0.642200 0.249233 N\n0.146524 0.857800 0.750767 N\n0.853476 0.357800 0.750767 N\n0.853476 0.142200 0.249233 N\n0.020950 0.600323 0.679552 N\n0.020950 0.899677 0.320448 N\n0.979050 0.399677 0.320448 N\n0.979050 0.100323 0.679552 N\n0.648722 0.782444 0.378486 N\n0.648722 0.717556 0.621514 N\n0.351278 0.217556 0.621514 N\n0.351278 0.282444 0.378486 N\n0.743444 0.945620 0.503979 N\n0.743444 0.554380 0.496021 N\n0.256556 0.054380 0.496021 N\n0.256556 0.445620 0.503979 N\n0.953938 0.837863 0.124546 N\n0.953938 0.662137 0.875454 N\n0.046062 0.162137 0.875454 N\n0.046062 0.337863 0.124546 N\n0.609812 0.872992 0.200969 O\n0.609812 0.627008 0.799031 O\n0.390188 0.127008 0.799031 O\n0.390188 0.372992 0.200969 O\n0.547035 0.734223 0.193740 O\n0.547035 0.765777 0.806260 O\n0.452965 0.265777 0.806260 O\n0.452965 0.234223 0.193740 O\n0.379940 0.830771 0.151908 O\n0.379940 0.669229 0.848092 O\n0.620060 0.169229 0.848092 O\n0.620060 0.330771 0.151908 O\n0.051780 0.650232 0.436054 O\n0.051780 0.849768 0.563946 O\n0.948220 0.349768 0.563946 O\n0.948220 0.150232 0.436054 O\n0.287658 0.690842 0.393026 O\n0.287658 0.809158 0.606974 O\n0.712342 0.309158 0.606974 O\n0.712342 0.190842 0.393026 O\n0.126308 0.787768 0.440210 O\n0.126308 0.712232 0.559790 O\n0.873692 0.212232 0.559790 O\n0.873692 0.287768 0.440210 O\n0.547344 0.821330 0.955788 O\n0.547344 0.678670 0.044212 O\n0.452656 0.178670 0.044212 O\n0.452656 0.321330 0.955788 O\n0.631236 0.870179 0.046621 O\n0.631236 0.629821 0.953379 O\n0.368764 0.129821 0.953379 O\n0.368764 0.370179 0.046621 O\n0.392235 0.916064 0.008058 O\n0.392235 0.583936 0.991942 O\n0.607765 0.083936 0.991942 O\n0.607765 0.416064 0.008058 O\n0.866901 0.596895 0.053421 O\n0.866901 0.903105 0.946579 O\n0.133099 0.403105 0.946579 O\n0.133099 0.096895 0.053421 O\n0.093058 0.552155 0.101825 O\n0.093058 0.947845 0.898175 O\n0.906942 0.447845 0.898175 O\n0.906942 0.052155 0.101825 O\n0.089196 0.679695 0.054687 O\n0.089196 0.820305 0.945313 O\n0.910804 0.320305 0.945313 O\n0.910804 0.179695 0.054687 O\n0.789663 0.598348 0.199985 O\n0.789663 0.901652 0.800015 O\n0.210337 0.401652 0.800015 O\n0.210337 0.098348 0.199985 O\n0.676336 0.618372 0.291850 O\n0.676336 0.881628 0.708150 O\n0.323664 0.381628 0.708150 O\n0.323664 0.118372 0.291850 O\n0.339107 0.989016 0.245527 O\n0.339107 0.510984 0.754473 O\n0.660893 0.010984 0.754473 O\n0.660893 0.489016 0.245527 O\n0.041439 0.640334 0.294402 O\n0.041439 0.859666 0.705598 O\n0.958561 0.359666 0.705598 O\n0.958561 0.140334 0.294402 O\n0.273003 0.596002 0.248800 O\n0.273003 0.903998 0.751200 O\n0.726997 0.403998 0.751200 O\n0.726997 0.096002 0.248800 O\n0.112532 0.694580 0.204306 O\n0.112532 0.805420 0.795694 O\n0.887468 0.305420 0.795694 O\n0.887468 0.194580 0.204306 O\n0.868659 0.591429 0.696767 O\n0.868659 0.908571 0.303233 O\n0.131341 0.408571 0.303233 O\n0.131341 0.091429 0.696767 O\n0.089235 0.542716 0.646499 O\n0.089235 0.957284 0.353501 O\n0.910765 0.457284 0.353501 O\n0.910765 0.042716 0.646499 O\n0.097335 0.669465 0.696384 O\n0.097335 0.830535 0.303616 O\n0.902665 0.330535 0.303616 O\n0.902665 0.169465 0.696384 O\n0.798527 0.753334 0.375576 O\n0.798527 0.746666 0.624424 O\n0.201473 0.246666 0.624424 O\n0.201473 0.253334 0.375576 O\n0.583433 0.794104 0.431590 O\n0.583433 0.705896 0.568410 O\n0.416567 0.205896 0.568410 O\n0.416567 0.294104 0.431590 O\n0.572979 0.800109 0.328973 O\n0.572979 0.699891 0.671027 O\n0.427021 0.199891 0.671027 O\n0.427021 0.300109 0.328973 O\n0.694663 0.891514 0.545009 O\n0.694663 0.608486 0.454991 O\n0.305337 0.108486 0.454991 O\n0.305337 0.391514 0.545009 O\n0.836927 0.914944 0.459932 O\n0.836927 0.585056 0.540068 O\n0.163073 0.085056 0.540068 O\n0.163073 0.414944 0.459932 O\n0.296785 0.524265 0.505252 O\n0.296785 0.975735 0.494748 O\n0.703215 0.475735 0.494748 O\n0.703215 0.024265 0.505252 O\n0.009291 0.862904 0.072919 O\n0.009291 0.637096 0.927081 O\n0.990709 0.137096 0.927081 O\n0.990709 0.362904 0.072919 O\n0.997661 0.872059 0.175430 O\n0.997661 0.627941 0.824570 O\n0.002339 0.127941 0.824570 O\n0.002339 0.372059 0.175430 O\n0.849487 0.773497 0.125344 O\n0.849487 0.726503 0.874656 O\n0.150513 0.226503 0.874656 O\n0.150513 0.273497 0.125344 O\n0.507452 0.005419 0.369809 O\n0.507452 0.494581 0.630191 O\n0.492548 0.994581 0.630191 O\n0.492548 0.505419 0.369809 O\n0.525372 0.014107 0.128489 O\n0.525372 0.485893 0.871511 O\n0.474628 0.985893 0.871511 O\n0.474628 0.514107 0.128489 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Pr",
"N",
"O"
],
"chemical_system": "N-Na-O-Pr",
"density": 2.594487441929059,
"density_atomic": 0.07310913222615972,
"volume": 2626.2109007949493,
"volume_molar": 8.237193598975825,
"formula_full": "Na16 Pr8 N40 O128",
"formula_reduced": "Na2PrN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.88661061,
"energy_per_atom": -6.624409430260417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1183.95061061,
"band_gap": 0.4663,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0301437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.337000Z",
"spacegroup": 13
},
{
"id": "mp-1229326",
"created_at": "2022-09-04T14:46:03.597379Z",
"structure_string": "Al16 P16 H44 C28 N8 O66 F4\n1.0\n10.878961 7.010084 -1.683873\n10.878961 -7.010084 -1.683873\n-0.009952 0.000000 -14.375272\nAl P H C N O F\n16 16 44 28 8 66 4\ndirect\n0.958051 0.365125 0.590676 Al\n0.634875 0.041949 0.909324 Al\n0.041949 0.634875 0.409324 Al\n0.365125 0.958051 0.090676 Al\n0.352577 0.137329 0.440837 Al\n0.862671 0.647423 0.059163 Al\n0.647423 0.862671 0.559163 Al\n0.137329 0.352577 0.940837 Al\n0.184509 0.984430 0.491036 Al\n0.015570 0.815491 0.008964 Al\n0.815491 0.015570 0.508964 Al\n0.984430 0.184509 0.991036 Al\n0.052104 0.267893 0.303418 Al\n0.732107 0.947896 0.196582 Al\n0.947896 0.732107 0.696582 Al\n0.267893 0.052104 0.803418 Al\n0.271950 0.043760 0.294692 P\n0.956240 0.728050 0.205308 P\n0.728050 0.956240 0.705308 P\n0.043760 0.271950 0.794692 P\n0.387296 0.956072 0.606060 P\n0.043928 0.612704 0.893940 P\n0.612704 0.043928 0.393940 P\n0.956072 0.387296 0.106060 P\n0.939340 0.178935 0.485936 P\n0.821065 0.060660 0.014064 P\n0.060660 0.821065 0.514064 P\n0.178935 0.939340 0.985936 P\n0.151475 0.373104 0.437808 P\n0.626896 0.848525 0.062192 P\n0.848525 0.626896 0.562192 P\n0.373104 0.151475 0.937808 P\n0.249672 0.415745 0.734643 H\n0.584255 0.750328 0.765357 H\n0.750328 0.584255 0.265357 H\n0.415745 0.249672 0.234643 H\n0.564234 0.235877 0.696621 H\n0.764123 0.435766 0.803379 H\n0.435766 0.764123 0.303379 H\n0.235877 0.564234 0.196621 H\n0.262315 0.581289 0.647564 H\n0.418711 0.737685 0.852436 H\n0.737685 0.418711 0.352436 H\n0.581289 0.262315 0.147564 H\n0.457934 0.187532 0.687708 H\n0.812468 0.542066 0.812292 H\n0.542066 0.812468 0.312292 H\n0.187532 0.457934 0.187708 H\n0.662886 0.522969 0.597954 H\n0.477031 0.337114 0.902046 H\n0.337114 0.477031 0.402046 H\n0.522969 0.662886 0.097954 H\n0.510622 0.707374 0.597644 H\n0.292626 0.489378 0.902356 H\n0.489378 0.292626 0.402356 H\n0.707374 0.510622 0.097644 H\n0.622278 0.353184 0.622452 H\n0.646816 0.377722 0.877548 H\n0.377722 0.646816 0.377548 H\n0.353184 0.622278 0.122452 H\n0.530841 0.221508 0.583391 H\n0.778492 0.469159 0.916609 H\n0.469159 0.778492 0.416609 H\n0.221508 0.530841 0.083391 H\n0.284912 0.297246 0.668409 H\n0.702754 0.715088 0.831591 H\n0.715088 0.702754 0.331591 H\n0.297246 0.284912 0.168409 H\n0.318297 0.740470 0.617696 H\n0.259530 0.681703 0.882304 H\n0.681703 0.259530 0.382304 H\n0.740470 0.318297 0.117696 H\n0.241037 0.435419 0.609853 H\n0.564581 0.758963 0.890147 H\n0.758963 0.564581 0.390147 H\n0.435419 0.241037 0.109853 H\n0.381510 0.653192 0.621093 C\n0.346808 0.618490 0.878907 C\n0.618490 0.346808 0.378907 C\n0.653192 0.381510 0.121093 C\n0.576200 0.530012 0.608850 C\n0.469988 0.423800 0.891150 C\n0.423800 0.469988 0.391150 C\n0.530012 0.576200 0.108850 C\n0.289239 0.379096 0.667442 C\n0.620904 0.710761 0.832558 C\n0.710761 0.620904 0.332558 C\n0.379096 0.289239 0.167442 C\n0.436656 0.449924 0.638237 C\n0.550076 0.563344 0.861763 C\n0.563344 0.550076 0.361763 C\n0.449924 0.436656 0.138237 C\n0.495464 0.245376 0.655097 C\n0.754624 0.504536 0.844903 C\n0.504536 0.754624 0.344903 C\n0.245376 0.495464 0.155097 C\n0.551896 0.436671 0.623215 C\n0.563329 0.448104 0.876785 C\n0.448104 0.563329 0.376785 C\n0.436671 0.551896 0.123215 C\n0.351982 0.563471 0.636548 C\n0.436529 0.648018 0.863452 C\n0.648018 0.436529 0.363452 C\n0.563471 0.351982 0.136548 C\n0.408315 0.361253 0.653353 N\n0.638747 0.591685 0.846647 N\n0.591685 0.638747 0.346647 N\n0.361253 0.408315 0.153353 N\n0.492181 0.636899 0.607480 N\n0.363101 0.507819 0.892520 N\n0.507819 0.363101 0.392520 N\n0.636899 0.492181 0.107480 N\n0.392955 0.065476 0.555311 O\n0.934524 0.607045 0.944689 O\n0.607045 0.934524 0.444689 O\n0.065476 0.392955 0.055311 O\n0.278046 0.290436 0.436527 O\n0.709564 0.721954 0.063473 O\n0.721954 0.709564 0.563473 O\n0.290436 0.278046 0.936527 O\n0.087937 0.359487 0.533557 O\n0.640513 0.912063 0.966443 O\n0.912063 0.640513 0.466443 O\n0.359487 0.087937 0.033557 O\n0.852135 0.505835 0.576283 O\n0.494165 0.147865 0.923717 O\n0.147865 0.494165 0.423717 O\n0.505835 0.852135 0.076283 O\n0.839080 0.146740 0.489173 O\n0.853260 0.160920 0.010827 O\n0.160920 0.853260 0.510827 O\n0.146740 0.839080 0.989173 O\n0.903938 0.282125 0.545083 O\n0.717875 0.096062 0.954917 O\n0.096062 0.717875 0.454917 O\n0.282125 0.903938 0.045083 O\n0.966620 0.217786 0.382335 O\n0.782214 0.033380 0.117665 O\n0.033380 0.782214 0.617665 O\n0.217786 0.966620 0.882335 O\n0.505918 0.855200 0.594009 O\n0.144800 0.494082 0.905991 O\n0.494082 0.144800 0.405991 O\n0.855200 0.505918 0.094009 O\n0.300883 0.925193 0.565456 O\n0.074807 0.699117 0.934544 O\n0.699117 0.074807 0.434544 O\n0.925193 0.300883 0.065456 O\n0.093813 0.357218 0.357031 O\n0.642782 0.906187 0.142969 O\n0.906187 0.642782 0.642969 O\n0.357218 0.093813 0.857031 O\n0.226105 0.971927 0.367032 O\n0.028073 0.773895 0.132968 O\n0.773895 0.028073 0.632968 O\n0.971927 0.226105 0.867032 O\n0.174094 0.155409 0.259826 O\n0.844591 0.825906 0.240174 O\n0.825906 0.844591 0.740174 O\n0.155409 0.174094 0.759826 O\n0.970789 0.353333 0.212104 O\n0.646667 0.029211 0.287896 O\n0.029211 0.646667 0.787896 O\n0.353333 0.970789 0.712104 O\n0.042870 0.079416 0.525374 O\n0.920584 0.957130 0.974626 O\n0.957130 0.920584 0.474626 O\n0.079416 0.042870 0.025374 O\n0.361273 0.070533 0.335497 O\n0.929467 0.638727 0.164503 O\n0.638727 0.929467 0.664503 O\n0.070533 0.361273 0.835497 O\n0.973253 0.330625 0.710317 O\n0.669375 0.026747 0.789683 O\n0.026747 0.669375 0.289683 O\n0.330625 0.973253 0.210317 O\n0.912717 0.087283 0.750000 O\n0.087283 0.912717 0.250000 O\n0.213187 0.123538 0.473367 F\n0.876462 0.786813 0.026633 F\n0.786813 0.876462 0.526633 F\n0.123538 0.213187 0.973367 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 1.9324868563722095,
"density_atomic": 0.08299809889591009,
"volume": 2192.8213106212297,
"volume_molar": 7.255757469279521,
"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
"formula_anonymous": "A2B4C8D8E14F22G33",
"energy": -1272.33528819,
"energy_per_atom": -6.990853231813187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1225.14528819,
"band_gap": 0.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0371031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.270000Z",
"spacegroup": 15
},
{
"id": "mp-697332",
"created_at": "2022-09-04T14:41:56.578415Z",
"structure_string": "La7 Ti27 Al5 Cu24 O96\n1.0\n6.090186 -0.004281 -2.156283\n-3.049232 5.288222 -2.157490\n-0.018732 -0.044871 51.696745\nLa Ti Al Cu O\n7 27 5 24 96\ndirect\n0.000525 0.001199 0.875863 La\n0.006735 0.005759 0.750866 La\n0.003432 0.004006 0.625781 La\n0.001394 0.001607 0.500335 La\n0.999742 0.999755 0.374941 La\n0.997670 0.997953 0.249486 La\n0.991238 0.990514 0.122821 La\n0.003148 0.006251 0.940543 Ti\n0.998358 0.502693 0.874944 Ti\n0.522554 0.516339 0.939856 Ti\n0.001317 0.499824 0.751233 Ti\n0.000622 0.000503 0.812817 Ti\n0.001765 0.502582 0.625704 Ti\n0.001981 0.002428 0.688061 Ti\n0.505652 0.503711 0.688489 Ti\n0.006842 0.998278 0.563548 Ti\n0.000011 0.500901 0.500264 Ti\n0.502307 0.505760 0.564000 Ti\n-0.000115 0.499699 0.374935 Ti\n0.000586 0.999614 0.437594 Ti\n0.503389 0.005110 0.500708 Ti\n0.998723 0.999762 0.312224 Ti\n0.500763 0.500402 0.437614 Ti\n0.000019 0.498254 0.249552 Ti\n0.498368 0.498802 0.312204 Ti\n0.499743 0.999546 0.374934 Ti\n0.998421 0.495559 0.123436 Ti\n0.991869 0.999690 0.185974 Ti\n0.496163 0.993663 0.249152 Ti\n0.494745 0.492208 0.185557 Ti\n0.996204 0.992954 0.059265 Ti\n0.473544 0.481917 0.059615 Ti\n0.499560 0.998922 0.999967 Ti\n0.000062 0.500234 0.999863 Ti\n0.502024 0.500275 0.812620 Al\n0.500005 0.996842 0.874918 Al\n0.503032 0.007830 0.750673 Al\n0.503120 0.004230 0.625619 Al\n0.494718 0.993280 0.124032 Al\n0.498419 0.001673 0.937214 Cu\n0.500441 0.000133 0.812518 Cu\n0.501096 0.500165 0.874737 Cu\n0.998091 0.495666 0.937002 Cu\n0.500398 0.000226 0.687514 Cu\n0.499824 0.500144 0.750516 Cu\n0.999755 0.500399 0.812613 Cu\n0.499931 0.499359 0.625198 Cu\n-0.000248 0.499932 0.687583 Cu\n0.501714 0.001153 0.563092 Cu\n0.499937 0.999906 0.437491 Cu\n0.499833 0.500323 0.500098 Cu\n0.002873 0.502458 0.562880 Cu\n0.499774 0.999878 0.312447 Cu\n0.499847 0.499885 0.374968 Cu\n0.000309 0.500016 0.437527 Cu\n0.497924 0.998754 0.186872 Cu\n0.499907 0.499540 0.249850 Cu\n0.999583 0.499701 0.312426 Cu\n0.499472 0.500342 0.124665 Cu\n0.501511 0.998434 0.062845 Cu\n0.997336 0.497293 0.187080 Cu\n0.499960 0.499938 0.999984 Cu\n0.002126 0.504178 0.062873 Cu\n0.178414 0.868046 0.960906 O\n0.132187 0.312107 0.977546 O\n0.174300 0.480146 0.912687 O\n0.179193 0.876138 0.837314 O\n0.305206 0.823917 0.890603 O\n0.508025 0.687223 0.977362 O\n0.304774 0.175193 0.935114 O\n0.127109 0.303338 0.852834 O\n0.686559 0.821443 0.938673 O\n0.182425 0.480135 0.787963 O\n0.481237 0.300306 0.896664 O\n0.308069 0.826123 0.766038 O\n0.181842 0.878705 0.712645 O\n0.688219 0.180362 0.983442 O\n0.518009 0.696282 0.852494 O\n0.821451 0.509218 0.961281 O\n0.123203 0.301022 0.727508 O\n0.308637 0.179585 0.810278 O\n0.871300 0.694557 0.896891 O\n0.690630 0.820279 0.814616 O\n0.176719 0.479014 0.662452 O\n0.183192 0.879670 0.587704 O\n0.480122 0.301364 0.772588 O\n0.301784 0.821304 0.639857 O\n0.690489 0.171534 0.858554 O\n0.817975 0.123733 0.912361 O\n0.518409 0.700726 0.727721 O\n0.818095 0.519824 0.836863 O\n0.300989 0.178166 0.684877 O\n0.122629 0.299738 0.602444 O\n0.176567 0.478305 0.537365 O\n0.697819 0.821194 0.689865 O\n0.877096 0.698068 0.772156 O\n0.479086 0.297302 0.647029 O\n0.300705 0.821471 0.515332 O\n0.177607 0.878693 0.462307 O\n0.820140 0.122282 0.787482 O\n0.697973 0.177903 0.734879 O\n0.518238 0.701975 0.602704 O\n0.121118 0.300126 0.477565 O\n0.300557 0.178697 0.559745 O\n0.823060 0.520858 0.712349 O\n0.876139 0.697923 0.647028 O\n0.179183 0.478471 0.412463 O\n0.698248 0.820718 0.564764 O\n0.477406 0.298700 0.522059 O\n0.299807 0.821202 0.390112 O\n0.178853 0.878307 0.337531 O\n0.697749 0.177226 0.609950 O\n0.520461 0.699261 0.477565 O\n0.817941 0.120366 0.662182 O\n0.120516 0.300289 0.352719 O\n0.299725 0.179466 0.434865 O\n0.819985 0.520097 0.586970 O\n0.179350 0.479299 0.287775 O\n0.699830 0.820351 0.440042 O\n0.877814 0.698690 0.522054 O\n0.177202 0.874734 0.212375 O\n0.300197 0.821920 0.265313 O\n0.478671 0.299051 0.397329 O\n0.700003 0.178482 0.484752 O\n0.521441 0.701349 0.352733 O\n0.822243 0.123340 0.537556 O\n0.300312 0.179740 0.309986 O\n0.123236 0.302236 0.228116 O\n0.820119 0.520894 0.462359 O\n0.879577 0.700086 0.397339 O\n0.179421 0.480217 0.163392 O\n0.700476 0.820777 0.315187 O\n0.182063 0.877687 0.087692 O\n0.303486 0.824335 0.140351 O\n0.479732 0.301673 0.272447 O\n0.821345 0.120517 0.412473 O\n0.700353 0.179073 0.359942 O\n0.523138 0.701586 0.228119 O\n0.124827 0.303503 0.103158 O\n0.302821 0.179045 0.185346 O\n0.821998 0.521400 0.337542 O\n0.699344 0.822089 0.190324 O\n0.178747 0.491121 0.038653 O\n0.878034 0.699830 0.272453 O\n0.310124 0.818185 0.016170 O\n0.482453 0.298760 0.147339 O\n0.823218 0.122940 0.287823 O\n0.699128 0.178507 0.234647 O\n0.520833 0.702550 0.103145 O\n0.824879 0.521666 0.212549 O\n0.312109 0.180606 0.061417 O\n0.697419 0.823334 0.065018 O\n0.876839 0.700782 0.147689 O\n0.492407 0.312775 0.022703 O\n0.696591 0.178126 0.110005 O\n0.818263 0.123327 0.162548 O\n0.823770 0.519538 0.087331 O\n0.868282 0.687842 0.022481 O\n0.820685 0.131574 0.039059 O\n",
"nsites": 159,
"nelements": 5,
"elements": [
"La",
"Ti",
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-La-O-Ti",
"density": 5.452012853732166,
"density_atomic": 0.09559968692128466,
"volume": 1663.1853630537325,
"volume_molar": 6.299331047975649,
"formula_full": "La7 Ti27 Al5 Cu24 O96",
"formula_reduced": "La7Ti27Al5(CuO4)24",
"formula_anonymous": "A5B7C24D27E96",
"energy": -1272.4773477,
"energy_per_atom": -8.003002186792454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1206.5253477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5055722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.203000Z",
"spacegroup": 1
},
{
"id": "mp-1076885",
"created_at": "2022-09-04T14:48:17.728450Z",
"structure_string": "La28 Sm4 Ti12 V20 O80\n1.0\n0.007023 -0.001857 11.015152\n11.281513 0.007122 0.007346\n-5.633672 16.112417 -5.513023\nLa Sm Ti V O\n28 4 12 20 80\ndirect\n0.309013 0.058148 0.127323 La\n0.313284 0.063776 0.624940 La\n0.313744 0.559161 0.629135 La\n0.818038 0.065006 0.625078 La\n0.812816 0.559809 0.129324 La\n0.817659 0.559623 0.629278 La\n0.190158 0.436499 0.374390 La\n0.185267 0.440877 0.871481 La\n0.180908 0.942013 0.371200 La\n0.187293 0.938520 0.870676 La\n0.693921 0.439022 0.376842 La\n0.692142 0.940487 0.374605 La\n0.684342 0.940372 0.870024 La\n0.067923 0.318859 0.127910 La\n0.059351 0.313542 0.624595 La\n0.067493 0.819997 0.630163 La\n0.555289 0.321406 0.128149 La\n0.562852 0.318125 0.630285 La\n0.567588 0.818041 0.128213 La\n0.566529 0.821085 0.628517 La\n0.436705 0.186762 0.376374 La\n0.431102 0.180418 0.872059 La\n0.436400 0.679438 0.369972 La\n0.439050 0.681988 0.871438 La\n0.931519 0.176653 0.373304 La\n0.936004 0.177759 0.870345 La\n0.938122 0.684509 0.372067 La\n0.933306 0.678547 0.869215 La\n0.311473 0.562117 0.126179 Sm\n0.815119 0.061372 0.123342 Sm\n0.689881 0.437436 0.873701 Sm\n0.060812 0.815044 0.124765 Sm\n0.999461 0.999153 0.998457 Ti\n0.001877 0.500424 0.001565 Ti\n0.002682 0.498278 0.501236 Ti\n0.502669 0.002084 0.000360 Ti\n0.499268 0.000737 0.497925 Ti\n0.502738 0.500029 0.001274 Ti\n0.503207 0.501587 0.503580 Ti\n0.251239 0.748838 0.999780 Ti\n0.250860 0.751160 0.500355 Ti\n0.751485 0.250515 0.000784 Ti\n0.752598 0.748915 0.999826 Ti\n0.752419 0.751523 0.501226 Ti\n0.001700 0.996077 0.498255 V\n0.251340 0.251085 0.001282 V\n0.252000 0.250557 0.499130 V\n0.748687 0.251184 0.499527 V\n0.111537 0.137233 0.246769 V\n0.118144 0.138386 0.750648 V\n0.121877 0.641206 0.249102 V\n0.119086 0.641885 0.750804 V\n0.615072 0.136754 0.246974 V\n0.620845 0.143791 0.751474 V\n0.621068 0.640214 0.249746 V\n0.619075 0.643921 0.751153 V\n0.371476 0.364405 0.251809 V\n0.373575 0.362481 0.753384 V\n0.362354 0.857526 0.248725 V\n0.370764 0.858189 0.750132 V\n0.870746 0.358758 0.249300 V\n0.865137 0.359257 0.753378 V\n0.863551 0.858920 0.245813 V\n0.866932 0.856377 0.750156 V\n0.107289 0.108955 0.464426 O\n0.110093 0.105124 0.973549 O\n0.117313 0.611624 0.477688 O\n0.115029 0.612333 0.977367 O\n0.609026 0.108596 0.476360 O\n0.615288 0.112627 0.975888 O\n0.615634 0.613138 0.477524 O\n0.619209 0.610775 0.977629 O\n0.141148 0.399246 0.032303 O\n0.135868 0.392491 0.523739 O\n0.135282 0.884393 0.025447 O\n0.143913 0.882624 0.524911 O\n0.637565 0.386076 0.024759 O\n0.636471 0.395725 0.526628 O\n0.642949 0.889306 0.026647 O\n0.637880 0.887045 0.521591 O\n0.364375 0.104459 0.475922 O\n0.368143 0.108281 0.975273 O\n0.365976 0.615974 0.475240 O\n0.367910 0.616281 0.977954 O\n0.856884 0.105096 0.467474 O\n0.863507 0.113184 0.977760 O\n0.865697 0.616336 0.478186 O\n0.862830 0.612097 0.974035 O\n0.391554 0.399160 0.030441 O\n0.391844 0.394406 0.525127 O\n0.388357 0.887111 0.024254 O\n0.389336 0.882358 0.522716 O\n0.888548 0.387227 0.024802 O\n0.889118 0.392948 0.522988 O\n0.889960 0.887349 0.027387 O\n0.886036 0.880136 0.524120 O\n0.053474 0.098830 0.118324 O\n0.065270 0.105248 0.624250 O\n0.055307 0.604545 0.120055 O\n0.056853 0.601099 0.620873 O\n0.568115 0.097934 0.119472 O\n0.556568 0.094582 0.620549 O\n0.564327 0.600776 0.120771 O\n0.557320 0.602896 0.621874 O\n0.439654 0.405440 0.380510 O\n0.445424 0.404549 0.882068 O\n0.436447 0.897155 0.378284 O\n0.444447 0.901574 0.880532 O\n0.935093 0.403958 0.379506 O\n0.937115 0.402035 0.882526 O\n0.940928 0.890989 0.371565 O\n0.931341 0.901419 0.880262 O\n0.316718 0.264938 0.126694 O\n0.321808 0.272768 0.626448 O\n0.307171 0.768470 0.119263 O\n0.310960 0.770116 0.620314 O\n0.810233 0.269722 0.119944 O\n0.820502 0.274429 0.626379 O\n0.815575 0.769320 0.118724 O\n0.800924 0.771628 0.620318 O\n0.205341 0.226776 0.371907 O\n0.196113 0.235472 0.875918 O\n0.184164 0.726529 0.379337 O\n0.187682 0.724960 0.881082 O\n0.684681 0.230611 0.372788 O\n0.691620 0.231009 0.881615 O\n0.683791 0.723812 0.379660 O\n0.685509 0.729530 0.881285 O\n0.452787 0.032949 0.250051 O\n0.460194 0.032365 0.750990 O\n0.455070 0.527719 0.241035 O\n0.461225 0.530125 0.751306 O\n0.947097 0.030010 0.241976 O\n0.961482 0.025924 0.749696 O\n0.960597 0.529485 0.248571 O\n0.963160 0.525550 0.752684 O\n0.211044 0.470357 0.250653 O\n0.209188 0.467232 0.748789 O\n0.196812 0.962721 0.240432 O\n0.214701 0.974367 0.752923 O\n0.708283 0.466210 0.248920 O\n0.711371 0.475985 0.757768 O\n0.705438 0.970669 0.250044 O\n0.712473 0.974868 0.752112 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 6.106221168265939,
"density_atomic": 0.071907364951809,
"volume": 2002.5765107163388,
"volume_molar": 8.374859465419057,
"formula_full": "La28 Sm4 Ti12 V20 O80",
"formula_reduced": "La7SmTi3V5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1273.21683773,
"energy_per_atom": -8.841783595347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.25683773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.4613125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.143000Z",
"spacegroup": 1
},
{
"id": "mp-1194884",
"created_at": "2022-09-04T14:47:20.421392Z",
"structure_string": "H84 C96 Xe2 Cl6 O12\n1.0\n12.197653 0.000000 0.000000\n-3.712278 12.591103 0.000000\n-4.142254 -4.410657 15.048144\nH C Xe Cl O\n84 96 2 6 12\ndirect\n0.403740 0.474468 0.877309 H\n0.596260 0.525532 0.122691 H\n0.379607 0.417098 0.966220 H\n0.620393 0.582902 0.033780 H\n0.532360 0.477759 0.715583 H\n0.467640 0.522241 0.284417 H\n0.328461 0.847194 0.577543 H\n0.671539 0.152806 0.422457 H\n0.646025 0.964110 0.990317 H\n0.353975 0.035890 0.009683 H\n0.190401 0.353541 0.780879 H\n0.809599 0.646459 0.219121 H\n0.167307 0.301428 0.871687 H\n0.832693 0.698572 0.128313 H\n0.873300 0.460388 0.510181 H\n0.126700 0.539612 0.489819 H\n0.935432 0.376328 0.449616 H\n0.064568 0.623672 0.550384 H\n0.823706 0.689660 0.953393 H\n0.176294 0.310340 0.046607 H\n0.408074 0.572873 0.446351 H\n0.591926 0.427127 0.553649 H\n0.563681 0.156825 0.811584 H\n0.436319 0.843175 0.188416 H\n0.690970 0.787324 0.989352 H\n0.309030 0.212676 0.010648 H\n0.393212 0.491416 0.568541 H\n0.606788 0.508584 0.431459 H\n0.383057 0.998418 0.717747 H\n0.616943 0.001582 0.282253 H\n0.369928 0.720600 0.872590 H\n0.630072 0.279400 0.127410 H\n0.493457 0.790556 0.971016 H\n0.506543 0.209444 0.028984 H\n0.304517 0.590888 0.758558 H\n0.695483 0.409112 0.241442 H\n0.335749 0.483426 0.696603 H\n0.664251 0.516574 0.303397 H\n0.267585 0.729810 0.756993 H\n0.732415 0.270190 0.243007 H\n0.242163 0.821201 0.694294 H\n0.757837 0.178799 0.305706 H\n0.080564 0.853140 0.879108 H\n0.919436 0.146860 0.120892 H\n0.755701 0.720281 0.454573 H\n0.244299 0.279719 0.545427 H\n0.852559 0.202687 0.712156 H\n0.147441 0.797313 0.287844 H\n0.847062 0.548163 0.679364 H\n0.152938 0.451837 0.320636 H\n0.569630 0.954964 0.453819 H\n0.430370 0.045036 0.546181 H\n0.947170 0.155643 0.973378 H\n0.052830 0.844357 0.026622 H\n0.862865 0.642714 0.564438 H\n0.137135 0.357286 0.435562 H\n0.756967 0.100154 0.553268 H\n0.243033 0.899846 0.446732 H\n0.074839 0.055355 0.931354 H\n0.925161 0.944645 0.068646 H\n0.974372 0.791471 0.521156 H\n0.025628 0.208529 0.478844 H\n0.054926 0.925767 0.593230 H\n0.945074 0.074233 0.406770 H\n0.055937 0.077876 0.635741 H\n0.944063 0.922124 0.364259 H\n0.970996 0.165292 0.620791 H\n0.029004 0.834708 0.379209 H\n0.142679 0.012378 0.723075 H\n0.857321 0.987622 0.276925 H\n0.179999 0.006541 0.833786 H\n0.820001 0.993459 0.166214 H\n0.891905 0.537379 0.914757 H\n0.108095 0.462621 0.085243 H\n0.902575 0.482487 0.806996 H\n0.097425 0.517513 0.193004 H\n0.427785 0.805941 0.338098 H\n0.572215 0.194059 0.661902 H\n0.371706 0.660553 0.331827 H\n0.628294 0.339447 0.668173 H\n0.860360 0.294600 0.994845 H\n0.139640 0.705400 0.005155 H\n0.715208 0.292642 0.927971 H\n0.284792 0.707358 0.072029 H\n0.493576 0.608423 0.792357 C\n0.506424 0.391577 0.207643 C\n0.341171 0.725815 0.649292 C\n0.658829 0.274185 0.350708 C\n0.490825 0.875755 0.871559 C\n0.509175 0.124245 0.128441 C\n0.353208 0.402469 0.894071 C\n0.646792 0.597531 0.105929 C\n0.567599 0.548635 0.774541 C\n0.432401 0.451365 0.225459 C\n0.345875 0.770066 0.577698 C\n0.654125 0.229934 0.422302 C\n0.590003 0.968580 0.927631 C\n0.409997 0.031420 0.072369 C\n0.217978 0.371836 0.853328 C\n0.782022 0.628164 0.146672 C\n0.686969 0.577914 0.830022 C\n0.313031 0.422086 0.169978 C\n0.375085 0.719614 0.506326 C\n0.624915 0.280386 0.493674 C\n0.621102 0.068124 0.904994 C\n0.378898 0.931876 0.095006 C\n0.956979 0.448977 0.504772 C\n0.043021 0.551023 0.495228 C\n0.731318 0.663943 0.908473 C\n0.268682 0.336057 0.091527 C\n0.388604 0.616642 0.501796 C\n0.611396 0.383358 0.498204 C\n0.544319 0.079663 0.829949 C\n0.455681 0.920337 0.170051 C\n0.655995 0.720628 0.927565 C\n0.344005 0.279372 0.072435 C\n0.381542 0.571534 0.572401 C\n0.618458 0.428466 0.427599 C\n0.442886 0.988531 0.776146 C\n0.557114 0.011469 0.223854 C\n0.538367 0.697216 0.870832 C\n0.461633 0.302784 0.129168 C\n0.362796 0.625354 0.648174 C\n0.637204 0.374646 0.351826 C\n0.416603 0.884770 0.792640 C\n0.583397 0.115230 0.207360 C\n0.467307 0.768385 0.898109 C\n0.532693 0.231615 0.101891 C\n0.367535 0.573740 0.724894 C\n0.632465 0.426260 0.275106 C\n0.310828 0.788068 0.724607 C\n0.689172 0.211932 0.275393 C\n0.033863 0.864595 0.743890 C\n0.966137 0.135405 0.256110 C\n0.862204 0.885660 0.540972 C\n0.137796 0.114340 0.459028 C\n0.967787 0.104923 0.733266 C\n0.032213 0.895077 0.266734 C\n0.029807 0.808714 0.809262 C\n0.970193 0.191286 0.190738 C\n0.756552 0.803997 0.479519 C\n0.243448 0.196003 0.520481 C\n0.899469 0.166812 0.759109 C\n0.100531 0.833188 0.240891 C\n0.960980 0.696219 0.787877 C\n0.039020 0.303781 0.212123 C\n0.649216 0.825653 0.450465 C\n0.350784 0.174347 0.549535 C\n0.886512 0.181928 0.843415 C\n0.113488 0.818072 0.156585 C\n0.901601 0.635651 0.698839 C\n0.098399 0.364349 0.301161 C\n0.650531 0.933959 0.475566 C\n0.349469 0.066041 0.524434 C\n0.952848 0.143759 0.906565 C\n0.047152 0.856241 0.093435 C\n0.909962 0.690428 0.633967 C\n0.090038 0.309572 0.366033 C\n0.757350 0.016053 0.533515 C\n0.242650 0.983947 0.466485 C\n0.023851 0.085135 0.881492 C\n0.976149 0.914865 0.118508 C\n0.972800 0.804097 0.653545 C\n0.027200 0.195903 0.346455 C\n0.862769 0.994358 0.569744 C\n0.137231 0.005642 0.430256 C\n0.030143 0.060748 0.795171 C\n0.969857 0.939252 0.204829 C\n0.972244 0.853853 0.575930 C\n0.027756 0.146147 0.424070 C\n0.970746 0.088410 0.638530 C\n0.029254 0.911590 0.361470 C\n0.103357 0.988850 0.773475 C\n0.896643 0.011150 0.226525 C\n0.877597 0.544455 0.846558 C\n0.122403 0.455545 0.153442 C\n0.431040 0.743714 0.374687 C\n0.568960 0.256286 0.625313 C\n0.778366 0.247041 0.937435 C\n0.221634 0.752959 0.062565 C\n0.695018 0.846591 0.719116 Xe\n0.304982 0.153409 0.280884 Xe\n0.394784 0.288122 0.850535 Cl\n0.605216 0.711878 0.149465 Cl\n0.176101 0.487840 0.893354 Cl\n0.823899 0.512160 0.106646 Cl\n0.028952 0.420439 0.604940 Cl\n0.971048 0.579561 0.395060 Cl\n0.753072 0.518358 0.799717 O\n0.246928 0.481642 0.200283 O\n0.389978 0.779529 0.445864 O\n0.610022 0.220471 0.554136 O\n0.729769 0.148579 0.960181 O\n0.270231 0.851421 0.039819 O\n0.954953 0.654211 0.859459 O\n0.045047 0.345789 0.140541 O\n0.547440 0.734245 0.399810 O\n0.452560 0.265755 0.600190 O\n0.804692 0.232698 0.856156 O\n0.195308 0.767302 0.143844 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"H",
"C",
"Xe",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Xe",
"density": 1.3687339106864795,
"density_atomic": 0.08653803035356925,
"volume": 2311.1226264667466,
"volume_molar": 6.958952885101825,
"formula_full": "H84 C96 Xe2 Cl6 O12",
"formula_reduced": "H42C48Xe(ClO2)3",
"formula_anonymous": "AB3C6D42E48",
"energy": -1273.4661381899998,
"energy_per_atom": -6.367330690949999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1265.22213819,
"band_gap": 3.5795000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0875909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.192000Z",
"spacegroup": 2
},
{
"id": "mp-1020144",
"created_at": "2022-09-04T14:44:16.649942Z",
"structure_string": "Na16 Be32 B32 O88\n1.0\n8.906096 0.000000 0.000000\n-4.436716 12.077569 0.000000\n-0.005278 -0.012040 15.365355\nNa Be B O\n16 32 32 88\ndirect\n0.758079 0.782304 0.103174 Na\n0.607509 0.270534 0.209551 Na\n0.319464 0.395023 0.711563 Na\n0.756366 0.311176 0.970738 Na\n0.775506 0.847594 0.567521 Na\n0.172096 0.900453 0.604760 Na\n0.637531 0.808430 0.346674 Na\n0.283534 0.858874 0.840473 Na\n0.805256 0.374882 0.510814 Na\n0.126493 0.304707 0.005663 Na\n0.255099 0.324821 0.245732 Na\n0.668664 0.343907 0.744008 Na\n0.168441 0.372948 0.467635 Na\n0.653332 0.846095 0.819023 Na\n0.156391 0.827655 0.069766 Na\n0.268973 0.820480 0.311496 Na\n0.496918 0.663534 0.695574 Be\n0.254097 0.159289 0.609892 Be\n0.975486 0.133854 0.867888 Be\n0.987482 0.141585 0.359390 Be\n0.491968 0.152169 0.869035 Be\n0.004495 0.660122 0.704094 Be\n0.962856 0.546273 0.368226 Be\n0.754634 0.155883 0.619943 Be\n0.751733 0.634007 0.444234 Be\n0.449704 0.531158 0.369805 Be\n0.976950 0.623410 0.196943 Be\n0.262168 0.644926 0.446253 Be\n0.738618 0.114837 0.112710 Be\n0.481044 0.619890 0.202605 Be\n0.461059 0.070304 0.700094 Be\n0.473185 0.124647 0.362632 Be\n0.238175 0.622201 0.954692 Be\n0.935441 0.022505 0.204144 Be\n0.437030 0.018323 0.194382 Be\n0.946663 0.538695 0.859103 Be\n0.230807 0.111676 0.115880 Be\n0.958149 0.055679 0.696977 Be\n0.749657 0.629868 0.952503 Be\n0.462634 0.556166 0.863130 Be\n0.178428 0.040164 0.452827 Be\n0.184357 0.033474 0.943784 Be\n0.670531 0.025946 0.945604 Be\n0.193943 0.557457 0.613632 Be\n0.178305 0.518160 0.118857 Be\n0.675826 0.513723 0.113253 Be\n0.699403 0.557374 0.616153 Be\n0.693139 0.047805 0.454494 Be\n0.953713 0.832860 0.914018 B\n0.470805 0.818448 0.158432 B\n0.486183 0.351994 0.568056 B\n0.965155 0.853448 0.744865 B\n0.482134 0.604810 0.531484 B\n0.431479 0.322185 0.071130 B\n0.988820 0.615448 0.533035 B\n0.449178 0.862348 0.660100 B\n0.974134 0.338989 0.824539 B\n0.962139 0.825700 0.244901 B\n0.950374 0.340892 0.323553 B\n0.970618 0.839364 0.414789 B\n0.465502 0.847573 0.490374 B\n0.934857 0.321969 0.155110 B\n0.472385 0.102452 0.531725 B\n0.465809 0.085387 0.031769 B\n0.223389 0.104523 0.782150 B\n0.980358 0.116993 0.530544 B\n0.454553 0.351700 0.900523 B\n0.727857 0.606544 0.781839 B\n0.712958 0.564098 0.281932 B\n0.474577 0.328641 0.399901 B\n0.717419 0.090819 0.781414 B\n0.986398 0.355126 0.658463 B\n0.224250 0.591666 0.781997 B\n0.205493 0.064842 0.283297 B\n0.456742 0.824371 0.989809 B\n0.707903 0.072182 0.282619 B\n0.953443 0.066258 0.031662 B\n0.465878 0.580250 0.033773 B\n0.962418 0.572495 0.031660 B\n0.216774 0.574572 0.282922 B\n0.412605 0.938798 0.709669 O\n0.571483 0.627403 0.607071 O\n0.072961 0.631983 0.610127 O\n0.932896 0.925448 0.688195 O\n0.557612 0.119561 0.609023 O\n0.617936 0.915974 0.470707 O\n0.938609 0.418241 0.381481 O\n0.375071 0.771465 0.431484 O\n0.389999 0.887777 0.182154 O\n0.396331 0.399854 0.376756 O\n0.831267 0.245336 0.101229 O\n0.493547 0.251952 0.343965 O\n0.891086 0.407390 0.846360 O\n0.063293 0.915234 0.472113 O\n0.507713 0.749736 0.215864 O\n0.881298 0.332758 0.240010 O\n0.823869 0.765417 0.437703 O\n0.082694 0.429110 0.600263 O\n0.030853 0.271268 0.345116 O\n0.879134 0.892153 0.219591 O\n0.541966 0.086051 0.110171 O\n0.053680 0.790166 0.720961 O\n0.076099 0.602646 0.782055 O\n0.057682 0.119035 0.608866 O\n0.048573 0.350772 0.742133 O\n0.590669 0.428072 0.622403 O\n0.585729 0.628969 0.782488 O\n0.302180 0.557330 0.033383 O\n0.060139 0.118007 0.453321 O\n0.899196 0.841796 0.828988 O\n0.547397 0.099492 0.453994 O\n0.801411 0.558358 0.031010 O\n0.540205 0.336241 0.484613 O\n0.335742 0.289087 0.594574 O\n0.433349 0.428743 0.846015 O\n0.400292 0.853903 0.572309 O\n0.556828 0.107009 0.956645 O\n0.081821 0.388271 0.126476 O\n0.070549 0.108015 0.783177 O\n0.031417 0.063704 0.109044 O\n0.835122 0.286746 0.636759 O\n0.065589 0.088344 0.280764 O\n0.043162 0.090885 0.955786 O\n0.545065 0.903241 0.933096 O\n0.990063 0.751369 0.188932 O\n0.317771 0.243997 0.119850 O\n0.585572 0.124815 0.782744 O\n0.576264 0.384470 0.104933 O\n0.519608 0.792025 0.693787 O\n0.549398 0.586104 0.111315 O\n0.076240 0.597883 0.281834 O\n0.102216 0.902242 0.938538 O\n0.531406 0.281741 0.874261 O\n0.986151 0.260086 0.880507 O\n0.047195 0.584839 0.108880 O\n0.390622 0.341451 0.985584 O\n0.307729 0.753597 0.967924 O\n0.321241 0.590962 0.531709 O\n0.780897 0.549025 0.204628 O\n0.823420 0.113377 0.531080 O\n0.564699 0.576824 0.283605 O\n0.788152 0.076256 0.359903 O\n0.041094 0.574434 0.954185 O\n0.552268 0.599756 0.956992 O\n0.027162 0.835863 0.329381 O\n0.552298 0.072998 0.281358 O\n0.791941 0.050231 0.030752 O\n0.276285 0.053810 0.204898 O\n0.794225 0.586252 0.858272 O\n0.521397 0.816334 0.072109 O\n0.302894 0.063630 0.030683 O\n0.778009 0.061219 0.856739 O\n0.291706 0.572480 0.361383 O\n0.794814 0.571384 0.359308 O\n0.277356 0.055752 0.361057 O\n0.824160 0.590794 0.532089 O\n0.295388 0.086879 0.858049 O\n0.792055 0.086548 0.703559 O\n0.555361 0.595320 0.454523 O\n0.066034 0.616952 0.454616 O\n0.782231 0.066378 0.204870 O\n0.285359 0.554753 0.207383 O\n0.306971 0.115502 0.704795 O\n0.309773 0.086098 0.534139 O\n0.299700 0.588324 0.859577 O\n0.853724 0.757858 0.969288 O\n0.301352 0.586462 0.703927 O\n0.804285 0.600864 0.704345 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Be",
"B",
"O"
],
"chemical_system": "B-Be-Na-O",
"density": 2.421470747535384,
"density_atomic": 0.10164822133501518,
"volume": 1652.7588755960687,
"volume_molar": 5.924492018558842,
"formula_full": "Na16 Be32 B32 O88",
"formula_reduced": "Na2Be4B4O11",
"formula_anonymous": "A2B4C4D11",
"energy": -1273.97263267,
"energy_per_atom": -7.583170432559523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1213.51663267,
"band_gap": 4.983300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.615000Z",
"spacegroup": 1
},
{
"id": "mp-707467",
"created_at": "2022-09-04T14:44:20.285017Z",
"structure_string": "Th4 H80 C16 S8 N32 O60\n1.0\n8.077277 4.129267 -0.519444\n-8.077277 4.129267 0.519444\n-0.070060 0.000000 32.362140\nTh H C S N O\n4 80 16 8 32 60\ndirect\n0.155880 0.686315 0.621139 Th\n0.686315 0.155880 0.878861 Th\n0.844120 0.313685 0.378861 Th\n0.313685 0.844120 0.121139 Th\n0.388338 0.182533 0.733974 H\n0.182533 0.388338 0.766026 H\n0.611662 0.817467 0.266026 H\n0.817467 0.611662 0.233974 H\n0.370870 0.989049 0.720517 H\n0.989049 0.370870 0.779483 H\n0.629130 0.010951 0.279483 H\n0.010951 0.629130 0.220517 H\n0.274199 0.305498 0.683375 H\n0.305498 0.274199 0.816625 H\n0.725801 0.694502 0.316625 H\n0.694502 0.725801 0.183375 H\n0.202672 0.208282 0.634561 H\n0.208282 0.202672 0.865439 H\n0.797328 0.791718 0.365439 H\n0.791718 0.797328 0.134561 H\n0.656640 0.334055 0.576827 H\n0.334055 0.656640 0.923173 H\n0.343360 0.665945 0.423173 H\n0.665945 0.343360 0.076827 H\n0.466615 0.181700 0.607299 H\n0.181700 0.466615 0.892701 H\n0.533385 0.818300 0.392701 H\n0.818300 0.533385 0.107299 H\n0.770807 0.211919 0.534933 H\n0.211919 0.770807 0.965067 H\n0.229193 0.788081 0.465067 H\n0.788081 0.229193 0.034933 H\n0.627160 0.976895 0.528937 H\n0.976895 0.627160 0.971063 H\n0.372840 0.023105 0.471063 H\n0.023105 0.372840 0.028937 H\n0.547514 0.631118 0.635356 H\n0.631118 0.547514 0.864644 H\n0.452486 0.368882 0.364644 H\n0.368882 0.452486 0.135356 H\n0.673329 0.619631 0.597762 H\n0.619631 0.673329 0.902238 H\n0.326671 0.380369 0.402238 H\n0.380369 0.326671 0.097762 H\n0.607321 0.595901 0.707013 H\n0.595901 0.607321 0.792987 H\n0.392679 0.404099 0.292987 H\n0.404099 0.392679 0.207013 H\n0.793750 0.591058 0.719805 H\n0.591058 0.793750 0.780195 H\n0.206250 0.408942 0.280195 H\n0.408942 0.206250 0.219805 H\n0.694440 0.955605 0.653064 H\n0.955605 0.694440 0.846936 H\n0.305560 0.044395 0.346936 H\n0.044395 0.305560 0.153064 H\n0.870842 0.070411 0.616433 H\n0.070411 0.870842 0.883567 H\n0.129158 0.929589 0.383567 H\n0.929589 0.129158 0.116433 H\n0.710789 0.132006 0.707967 H\n0.132006 0.710789 0.792033 H\n0.289211 0.867994 0.292033 H\n0.867994 0.289211 0.207967 H\n0.868845 0.369454 0.702965 H\n0.369454 0.868845 0.797035 H\n0.131155 0.630546 0.297035 H\n0.630546 0.131155 0.202965 H\n0.214196 0.413058 0.580754 H\n0.413058 0.214196 0.919246 H\n0.785804 0.586942 0.419246 H\n0.586942 0.785804 0.080754 H\n0.365571 0.600644 0.558928 H\n0.600644 0.365571 0.941072 H\n0.634429 0.399356 0.441072 H\n0.399356 0.634429 0.058928 H\n0.032277 0.174763 0.548068 H\n0.174763 0.032277 0.951932 H\n0.967723 0.825237 0.451932 H\n0.825237 0.967723 0.048068 H\n0.043431 0.025753 0.572276 H\n0.025753 0.043431 0.927724 H\n0.956569 0.974247 0.427724 H\n0.974247 0.956569 0.072276 H\n0.282280 0.085205 0.675085 C\n0.085205 0.282280 0.824915 C\n0.717720 0.914795 0.324915 C\n0.914795 0.717720 0.175085 C\n0.537143 0.063249 0.570079 C\n0.063249 0.537143 0.929921 C\n0.462857 0.936751 0.429921 C\n0.936751 0.462857 0.070079 C\n0.752209 0.611542 0.657923 C\n0.611542 0.752209 0.842077 C\n0.247791 0.388458 0.342077 C\n0.388458 0.247791 0.157923 C\n0.879637 0.232451 0.657862 C\n0.232451 0.879637 0.842138 C\n0.120363 0.767549 0.342138 C\n0.767549 0.120363 0.157862 C\n0.367387 0.693644 0.704668 S\n0.693644 0.367387 0.795332 S\n0.632613 0.306356 0.295332 S\n0.306356 0.632613 0.204668 S\n0.926068 0.672278 0.540562 S\n0.672278 0.926068 0.959438 S\n0.073932 0.327722 0.459438 S\n0.327722 0.073932 0.040562 S\n0.343453 0.081747 0.713600 N\n0.081747 0.343453 0.786400 N\n0.656547 0.918253 0.286400 N\n0.918253 0.656547 0.213600 N\n0.254643 0.212124 0.663549 N\n0.212124 0.254643 0.836451 N\n0.745357 0.787876 0.336451 N\n0.787876 0.745357 0.163549 N\n0.562675 0.206191 0.587915 N\n0.206191 0.562675 0.912085 N\n0.437325 0.793809 0.412085 N\n0.793809 0.437325 0.087915 N\n0.652767 0.089428 0.541786 N\n0.089428 0.652767 0.958214 N\n0.347233 0.910572 0.458214 N\n0.910572 0.347233 0.041786 N\n0.647388 0.618587 0.628240 N\n0.618587 0.647388 0.871760 N\n0.352612 0.381413 0.371760 N\n0.381413 0.352612 0.128240 N\n0.722277 0.613035 0.698010 N\n0.613035 0.722277 0.801990 N\n0.277723 0.386965 0.301990 N\n0.386965 0.277723 0.198010 N\n0.812561 0.069897 0.642769 N\n0.069897 0.812561 0.857231 N\n0.187439 0.930103 0.357231 N\n0.930103 0.187439 0.142769 N\n0.808238 0.244044 0.691683 N\n0.244044 0.808238 0.808317 N\n0.191762 0.755956 0.308317 N\n0.755956 0.191762 0.191683 N\n0.433467 0.741692 0.660325 O\n0.741692 0.433467 0.839675 O\n0.566533 0.258308 0.339675 O\n0.258308 0.566533 0.160325 O\n0.181476 0.652113 0.701026 O\n0.652113 0.181476 0.798974 O\n0.818524 0.347887 0.298974 O\n0.347887 0.818524 0.201026 O\n0.489915 0.852878 0.730897 O\n0.852878 0.489915 0.769103 O\n0.510085 0.147122 0.269103 O\n0.147122 0.510085 0.230897 O\n0.361600 0.533482 0.720051 O\n0.533482 0.361600 0.779949 O\n0.638400 0.466518 0.279949 O\n0.466518 0.638400 0.220051 O\n0.040096 0.827352 0.570294 O\n0.827352 0.040096 0.929706 O\n0.959904 0.172648 0.429706 O\n0.172648 0.959904 0.070294 O\n0.950708 0.529578 0.559042 O\n0.529578 0.950708 0.940958 O\n0.049292 0.470422 0.440958 O\n0.470422 0.049292 0.059042 O\n0.994535 0.728028 0.498597 O\n0.728028 0.994535 0.001403 O\n0.005465 0.271972 0.501403 O\n0.271972 0.005465 0.998597 O\n0.731302 0.597699 0.542672 O\n0.597699 0.731302 0.957328 O\n0.268698 0.402301 0.457328 O\n0.402301 0.268698 0.042672 O\n0.253366 0.970608 0.648607 O\n0.970608 0.253366 0.851393 O\n0.746634 0.029392 0.351393 O\n0.029392 0.746634 0.148607 O\n0.403738 0.900714 0.580021 O\n0.900714 0.403738 0.919979 O\n0.596262 0.099286 0.419979 O\n0.099286 0.596262 0.080021 O\n0.882100 0.602543 0.648565 O\n0.602543 0.882100 0.851435 O\n0.117900 0.397457 0.351435 O\n0.397457 0.117900 0.148565 O\n0.013746 0.375953 0.640215 O\n0.375953 0.013746 0.859785 O\n0.986254 0.624047 0.359785 O\n0.624047 0.986254 0.140215 O\n0.289711 0.544713 0.583973 O\n0.544713 0.289711 0.916027 O\n0.710289 0.455287 0.416027 O\n0.455287 0.710289 0.083973 O\n0.037663 0.129550 0.576335 O\n0.129550 0.037663 0.923665 O\n0.962337 0.870450 0.423665 O\n0.870450 0.962337 0.076335 O\n0.526562 0.708368 0.519355 O\n0.708368 0.526562 0.980645 O\n0.473438 0.291632 0.480645 O\n0.291632 0.473438 0.019355 O\n",
"nsites": 200,
"nelements": 6,
"elements": [
"Th",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Th",
"density": 2.204593932420354,
"density_atomic": 0.09265850587804694,
"volume": 2158.46346867746,
"volume_molar": 6.4992854168467575,
"formula_full": "Th4 H80 C16 S8 N32 O60",
"formula_reduced": "ThH20C4S2N8O15",
"formula_anonymous": "AB2C4D8E15F20",
"energy": -1274.09178891,
"energy_per_atom": -6.37045894455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1221.31978891,
"band_gap": 0.4196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9888411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.689000Z",
"spacegroup": 15
},
{
"id": "mp-720296",
"created_at": "2022-09-04T14:39:48.051195Z",
"structure_string": "Na24 B40 H32 O88\n1.0\n8.880940 0.000000 0.000000\n0.000000 10.977575 0.000000\n0.000000 0.000000 18.506900\nNa B H O\n24 40 32 88\ndirect\n0.933503 0.092145 0.567894 Na\n0.433503 0.907855 0.932106 Na\n0.066497 0.407855 0.067894 Na\n0.566497 0.592145 0.432106 Na\n0.066497 0.907855 0.432106 Na\n0.566497 0.092145 0.067894 Na\n0.933503 0.592145 0.932106 Na\n0.433503 0.407855 0.567894 Na\n0.918010 0.074649 0.740549 Na\n0.418010 0.925351 0.759451 Na\n0.081990 0.425351 0.240549 Na\n0.581990 0.574649 0.259451 Na\n0.081990 0.925351 0.259451 Na\n0.581990 0.074649 0.240549 Na\n0.918010 0.574649 0.759451 Na\n0.418010 0.425351 0.740549 Na\n0.622336 0.096950 0.458278 Na\n0.122336 0.903050 0.041722 Na\n0.377664 0.403050 0.958278 Na\n0.877664 0.596950 0.541722 Na\n0.377664 0.903050 0.541722 Na\n0.877664 0.096950 0.958278 Na\n0.622336 0.596950 0.041722 Na\n0.122336 0.403050 0.458278 Na\n0.677677 0.218100 0.683332 B\n0.177677 0.781900 0.816668 B\n0.322323 0.281900 0.183332 B\n0.822323 0.718100 0.316668 B\n0.322323 0.781900 0.316668 B\n0.822323 0.218100 0.183332 B\n0.677677 0.718100 0.816668 B\n0.177677 0.281900 0.683332 B\n0.415466 0.152827 0.657189 B\n0.915466 0.847173 0.842811 B\n0.584534 0.347173 0.157189 B\n0.084534 0.652827 0.342811 B\n0.584534 0.847173 0.342811 B\n0.084534 0.152827 0.157189 B\n0.415466 0.652827 0.842811 B\n0.915466 0.347173 0.657189 B\n0.627130 0.000960 0.636561 B\n0.127130 0.999040 0.863439 B\n0.372870 0.499040 0.136561 B\n0.872870 0.500960 0.363439 B\n0.372870 0.999040 0.363439 B\n0.872870 0.000960 0.136561 B\n0.627130 0.500960 0.863439 B\n0.127130 0.499040 0.636561 B\n0.711231 0.796139 0.683840 B\n0.211231 0.203861 0.816160 B\n0.288769 0.703861 0.183840 B\n0.788769 0.296139 0.316160 B\n0.288769 0.203861 0.316160 B\n0.788769 0.796139 0.183840 B\n0.711231 0.296139 0.816160 B\n0.211231 0.703861 0.683840 B\n0.747099 0.841162 0.552907 B\n0.247099 0.158838 0.947093 B\n0.252901 0.658838 0.052907 B\n0.752901 0.341162 0.447093 B\n0.252901 0.158838 0.447093 B\n0.752901 0.841162 0.052907 B\n0.747099 0.341162 0.947093 B\n0.247099 0.658838 0.552907 B\n0.723494 0.788464 0.448755 H\n0.223494 0.211536 0.051245 H\n0.276506 0.711536 0.948755 H\n0.776506 0.288464 0.551245 H\n0.276506 0.211536 0.551245 H\n0.776506 0.788464 0.948755 H\n0.723494 0.288464 0.051245 H\n0.223494 0.711536 0.448755 H\n0.976646 0.848016 0.557840 H\n0.476646 0.151984 0.942160 H\n0.023354 0.651984 0.057840 H\n0.523354 0.348016 0.442160 H\n0.023354 0.151984 0.442160 H\n0.523354 0.848016 0.057840 H\n0.976646 0.348016 0.942160 H\n0.476646 0.651984 0.557840 H\n0.154153 0.046435 0.653738 H\n0.654153 0.953565 0.846262 H\n0.845847 0.453565 0.153738 H\n0.345847 0.546435 0.346262 H\n0.845847 0.953565 0.346262 H\n0.345847 0.046435 0.153738 H\n0.154153 0.546435 0.846262 H\n0.654153 0.453565 0.653738 H\n0.124306 0.913089 0.680723 H\n0.624306 0.086911 0.819277 H\n0.875694 0.586911 0.180723 H\n0.375694 0.413089 0.319277 H\n0.875694 0.086911 0.319277 H\n0.375694 0.913089 0.180723 H\n0.124306 0.413089 0.819277 H\n0.624306 0.586911 0.680723 H\n0.761634 0.325304 0.652560 O\n0.261634 0.674696 0.847440 O\n0.238366 0.174696 0.152560 O\n0.738366 0.825304 0.347440 O\n0.238366 0.674696 0.347440 O\n0.738366 0.325304 0.152560 O\n0.761634 0.825304 0.847440 O\n0.261634 0.174696 0.652560 O\n0.514212 0.245294 0.673394 O\n0.014212 0.754706 0.826606 O\n0.485788 0.254706 0.173394 O\n0.985788 0.745294 0.326606 O\n0.485788 0.754706 0.326606 O\n0.985788 0.245294 0.173394 O\n0.514212 0.745294 0.826606 O\n0.014212 0.254706 0.673394 O\n0.712997 0.207487 0.762740 O\n0.212997 0.792513 0.737260 O\n0.287003 0.292513 0.262740 O\n0.787003 0.707487 0.237260 O\n0.287003 0.792513 0.237260 O\n0.787003 0.207487 0.262740 O\n0.712997 0.707487 0.737260 O\n0.212997 0.292513 0.762740 O\n0.723465 0.107494 0.646945 O\n0.223465 0.892506 0.853055 O\n0.276535 0.392506 0.146945 O\n0.776535 0.607494 0.353055 O\n0.276535 0.892506 0.353055 O\n0.776535 0.107494 0.146945 O\n0.723465 0.607494 0.853055 O\n0.223465 0.392506 0.646945 O\n0.461933 0.035397 0.643751 O\n0.961933 0.964603 0.856249 O\n0.538067 0.464603 0.143751 O\n0.038067 0.535397 0.356249 O\n0.538067 0.964603 0.356249 O\n0.038067 0.035397 0.143751 O\n0.461933 0.535397 0.856249 O\n0.961933 0.464603 0.643751 O\n0.654047 0.910053 0.695867 O\n0.154047 0.089947 0.804133 O\n0.345953 0.589947 0.195867 O\n0.845953 0.410053 0.304133 O\n0.345953 0.089947 0.304133 O\n0.845953 0.910053 0.195867 O\n0.654047 0.410053 0.804133 O\n0.154047 0.589947 0.695867 O\n0.645164 0.944905 0.564843 O\n0.145164 0.055095 0.935157 O\n0.354836 0.555095 0.064843 O\n0.854836 0.444905 0.435157 O\n0.354836 0.055095 0.435157 O\n0.854836 0.944905 0.064843 O\n0.645164 0.444905 0.935157 O\n0.145164 0.555095 0.564843 O\n0.766537 0.761701 0.617327 O\n0.266537 0.238299 0.882673 O\n0.233463 0.738299 0.117327 O\n0.733463 0.261701 0.382673 O\n0.233463 0.238299 0.382673 O\n0.733463 0.761701 0.117327 O\n0.766537 0.261701 0.882673 O\n0.266537 0.738299 0.617327 O\n0.688046 0.758369 0.495685 O\n0.188046 0.241631 0.004315 O\n0.311954 0.741631 0.995685 O\n0.811954 0.258369 0.504315 O\n0.311954 0.241631 0.504315 O\n0.811954 0.758369 0.995685 O\n0.688046 0.258369 0.004315 O\n0.188046 0.741631 0.495685 O\n0.897923 0.886195 0.528808 O\n0.397923 0.113805 0.971192 O\n0.102077 0.613805 0.028808 O\n0.602077 0.386195 0.471192 O\n0.102077 0.113805 0.471192 O\n0.602077 0.886195 0.028808 O\n0.897923 0.386195 0.971192 O\n0.397923 0.613805 0.528808 O\n0.077937 0.979699 0.652781 O\n0.577937 0.020301 0.847219 O\n0.922063 0.520301 0.152781 O\n0.422063 0.479699 0.347219 O\n0.922063 0.020301 0.347219 O\n0.422063 0.979699 0.152781 O\n0.077937 0.479699 0.847219 O\n0.577937 0.520301 0.652781 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 2.2312774840797,
"density_atomic": 0.10198088953455725,
"volume": 1804.2596102052016,
"volume_molar": 5.9051659457817705,
"formula_full": "Na24 B40 H32 O88",
"formula_reduced": "Na3B5H4O11",
"formula_anonymous": "A3B4C5D11",
"energy": -1274.40764873,
"energy_per_atom": -6.926128525706521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1213.95164873,
"band_gap": 4.606,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.073000Z",
"spacegroup": 61
},
{
"id": "mp-1201331",
"created_at": "2022-09-04T14:45:58.691149Z",
"structure_string": "Si8 B8 H148 C48 N20\n1.0\n16.768793 0.000000 0.000000\n0.000000 12.465315 0.000000\n-2.888862 0.000000 12.636715\nSi B H C N\n8 8 148 48 20\ndirect\n0.378594 0.476985 0.714026 Si\n0.621406 0.976985 0.785974 Si\n0.621406 0.523015 0.285974 Si\n0.378594 0.023015 0.214026 Si\n0.184642 0.215906 0.663423 Si\n0.815357 0.715906 0.836577 Si\n0.815357 0.784094 0.336577 Si\n0.184642 0.284094 0.163423 Si\n0.209689 0.448749 0.702164 B\n0.790311 0.948749 0.797836 B\n0.790311 0.551251 0.297836 B\n0.209689 0.051251 0.202164 B\n0.265380 0.640404 0.720895 B\n0.734620 0.140404 0.779105 B\n0.734620 0.359596 0.279105 B\n0.265380 0.859596 0.220895 B\n0.251236 0.352542 0.595402 H\n0.748764 0.852542 0.904598 H\n0.748764 0.647458 0.404598 H\n0.251236 0.147458 0.095402 H\n0.112005 0.608258 0.527195 H\n0.887995 0.108258 0.972805 H\n0.887995 0.391742 0.472805 H\n0.112005 0.891742 0.027195 H\n0.172007 0.699498 0.470542 H\n0.827993 0.199498 0.029458 H\n0.827993 0.300502 0.529458 H\n0.172007 0.800502 0.970542 H\n0.214382 0.574172 0.522739 H\n0.785618 0.074172 0.977261 H\n0.785618 0.425828 0.477261 H\n0.214382 0.925828 0.022739 H\n0.169689 0.852435 0.597777 H\n0.830311 0.352435 0.902223 H\n0.830311 0.147565 0.402223 H\n0.169689 0.647565 0.097777 H\n0.093509 0.770054 0.632595 H\n0.906491 0.270054 0.867405 H\n0.906491 0.229946 0.367405 H\n0.093509 0.729946 0.132595 H\n0.177241 0.815011 0.732774 H\n0.822759 0.315011 0.767226 H\n0.822759 0.184989 0.267226 H\n0.177241 0.684989 0.232774 H\n0.104576 0.625045 0.793910 H\n0.895424 0.125045 0.706090 H\n0.895424 0.374955 0.206090 H\n0.104576 0.874955 0.293910 H\n0.103424 0.517267 0.883607 H\n0.896576 0.017267 0.616393 H\n0.896576 0.482733 0.116393 H\n0.103424 0.982733 0.383607 H\n0.198445 0.571046 0.868830 H\n0.801555 0.071046 0.631170 H\n0.801555 0.428954 0.131170 H\n0.198445 0.928954 0.368830 H\n0.249773 0.043162 0.629252 H\n0.750227 0.543162 0.870748 H\n0.750227 0.956838 0.370748 H\n0.249773 0.456838 0.129252 H\n0.267128 0.143467 0.540499 H\n0.732872 0.643467 0.959501 H\n0.732872 0.856533 0.459501 H\n0.267128 0.356533 0.040499 H\n0.326501 0.141396 0.672466 H\n0.673499 0.641396 0.827534 H\n0.673499 0.858604 0.327534 H\n0.326501 0.358604 0.172466 H\n0.301384 0.871001 0.844394 H\n0.698616 0.371001 0.655606 H\n0.698616 0.128999 0.155606 H\n0.301384 0.628999 0.344394 H\n0.397631 0.830558 0.821746 H\n0.602369 0.330558 0.678254 H\n0.602369 0.169442 0.178254 H\n0.397631 0.669442 0.321746 H\n0.312240 0.842551 0.712937 H\n0.687760 0.342551 0.787063 H\n0.687760 0.157449 0.287063 H\n0.312240 0.657449 0.212937 H\n0.078057 0.083771 0.586340 H\n0.921943 0.583771 0.913660 H\n0.921943 0.916229 0.413660 H\n0.078057 0.416229 0.086340 H\n0.029835 0.208558 0.596506 H\n0.970165 0.708558 0.903494 H\n0.970165 0.791442 0.403494 H\n0.029835 0.291442 0.096506 H\n0.082616 0.187138 0.493642 H\n0.917384 0.687138 0.006358 H\n0.917384 0.812862 0.506358 H\n0.082616 0.312862 0.993642 H\n0.447954 0.417452 0.575275 H\n0.552046 0.917452 0.924725 H\n0.552046 0.582548 0.424725 H\n0.447954 0.082548 0.075275 H\n0.369025 0.325168 0.579501 H\n0.630975 0.825168 0.920499 H\n0.630975 0.674832 0.420499 H\n0.369025 0.174832 0.079501 H\n0.345850 0.451708 0.515178 H\n0.654150 0.951708 0.984822 H\n0.654150 0.548292 0.484822 H\n0.345850 0.048292 0.015178 H\n0.034040 0.378771 0.752897 H\n0.965960 0.878771 0.747103 H\n0.965960 0.621229 0.247103 H\n0.034040 0.121229 0.252897 H\n0.013994 0.496236 0.673511 H\n0.986006 0.996236 0.826489 H\n0.986006 0.503764 0.326489 H\n0.013994 0.003764 0.173511 H\n0.060175 0.383195 0.626372 H\n0.939825 0.883195 0.873628 H\n0.939825 0.616805 0.373628 H\n0.060175 0.116805 0.126372 H\n0.466199 0.630836 0.802980 H\n0.533801 0.130836 0.697020 H\n0.533801 0.369164 0.197020 H\n0.466199 0.869164 0.302980 H\n0.512219 0.557566 0.714369 H\n0.487781 0.057566 0.785631 H\n0.487781 0.442434 0.285631 H\n0.512219 0.942434 0.214369 H\n0.434485 0.652299 0.664258 H\n0.565515 0.152299 0.835742 H\n0.565515 0.347701 0.335742 H\n0.434485 0.847701 0.164258 H\n0.477665 0.348079 0.819344 H\n0.522335 0.848079 0.680656 H\n0.522335 0.651921 0.180656 H\n0.477665 0.151921 0.319344 H\n0.422920 0.417202 0.901602 H\n0.577080 0.917202 0.598398 H\n0.577080 0.582798 0.098398 H\n0.422920 0.082798 0.401602 H\n0.376138 0.309239 0.820312 H\n0.623862 0.809239 0.679688 H\n0.623862 0.690761 0.179688 H\n0.376138 0.190761 0.320312 H\n0.412590 0.675232 0.934971 H\n0.587410 0.175232 0.565029 H\n0.587410 0.324768 0.065029 H\n0.412590 0.824768 0.434971 H\n0.319580 0.706640 0.972008 H\n0.680420 0.206640 0.527992 H\n0.680420 0.293360 0.027992 H\n0.319580 0.793360 0.472008 H\n0.332460 0.578357 0.916437 H\n0.667540 0.078357 0.583563 H\n0.667540 0.421643 0.083563 H\n0.332460 0.921643 0.416437 H\n0.133652 0.235337 0.831438 H\n0.866348 0.735337 0.668562 H\n0.866348 0.764663 0.168562 H\n0.133652 0.264663 0.331438 H\n0.169914 0.104312 0.814543 H\n0.830086 0.604312 0.685457 H\n0.830086 0.895688 0.185457 H\n0.169914 0.395688 0.314543 H\n0.240427 0.209749 0.859569 H\n0.759573 0.709749 0.640431 H\n0.759573 0.790251 0.140431 H\n0.240427 0.290251 0.359569 H\n0.174584 0.640483 0.534920 C\n0.825416 0.140483 0.965080 C\n0.825416 0.359517 0.465080 C\n0.174584 0.859517 0.034920 C\n0.159997 0.786537 0.650915 C\n0.840003 0.286537 0.849085 C\n0.840003 0.213463 0.349085 C\n0.159997 0.713463 0.150915 C\n0.136427 0.550425 0.825938 C\n0.863573 0.050425 0.674062 C\n0.863573 0.449575 0.174062 C\n0.136427 0.949575 0.325938 C\n0.264731 0.128597 0.623468 C\n0.735269 0.628597 0.876532 C\n0.735269 0.871403 0.376532 C\n0.264731 0.371403 0.123468 C\n0.330902 0.817417 0.795787 C\n0.669098 0.317417 0.704213 C\n0.669098 0.182583 0.204213 C\n0.330902 0.682583 0.295787 C\n0.084026 0.171106 0.577420 C\n0.915974 0.671106 0.922580 C\n0.915974 0.828894 0.422580 C\n0.084026 0.328894 0.077420 C\n0.384283 0.411032 0.583952 C\n0.615717 0.911032 0.916048 C\n0.615717 0.588968 0.416048 C\n0.384283 0.088968 0.083952 C\n0.058254 0.430109 0.697214 C\n0.941746 0.930109 0.802786 C\n0.941746 0.569891 0.302786 C\n0.058254 0.069891 0.197214 C\n0.453930 0.590942 0.725666 C\n0.546070 0.090942 0.774334 C\n0.546070 0.409058 0.274334 C\n0.453930 0.909058 0.225666 C\n0.417023 0.378704 0.823953 C\n0.582977 0.878704 0.676047 C\n0.582977 0.621296 0.176047 C\n0.417023 0.121296 0.323953 C\n0.345463 0.664214 0.911841 C\n0.654537 0.164214 0.588159 C\n0.654537 0.335786 0.088159 C\n0.345463 0.835786 0.411841 C\n0.181913 0.190203 0.805440 C\n0.818087 0.690203 0.694560 C\n0.818087 0.809797 0.194560 C\n0.181913 0.309797 0.305440 C\n0.279397 0.523396 0.716891 N\n0.720603 0.023396 0.783109 N\n0.720603 0.476604 0.283109 N\n0.279397 0.976604 0.216891 N\n0.205584 0.690474 0.637303 N\n0.794416 0.190474 0.862697 N\n0.794416 0.309526 0.362697 N\n0.205584 0.809526 0.137303 N\n0.138834 0.472551 0.743570 N\n0.861166 0.972551 0.756430 N\n0.861166 0.527449 0.256430 N\n0.138834 0.027449 0.243570 N\n0.211461 0.349003 0.644314 N\n0.788539 0.849003 0.855686 N\n0.788539 0.650997 0.355686 N\n0.211461 0.150997 0.144314 N\n0.311446 0.705077 0.806373 N\n0.688554 0.205077 0.693627 N\n0.688554 0.294923 0.193627 N\n0.311446 0.794923 0.306373 N\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8279304949592635,
"density_atomic": 0.08783118308875906,
"volume": 2641.430888680494,
"volume_molar": 6.856495094588718,
"formula_full": "Si8 B8 H148 C48 N20",
"formula_reduced": "Si2B2H37C12N5",
"formula_anonymous": "A2B2C5D12E37",
"energy": -1275.39193213,
"energy_per_atom": -5.497379017801724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1268.17193213,
"band_gap": 3.2505,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.086593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.837000Z",
"spacegroup": 14
},
{
"id": "mp-1204389",
"created_at": "2022-09-04T14:46:17.799030Z",
"structure_string": "Na2 Ce2 Mo16 H80 C24 S12 O68\n1.0\n0.000000 -9.631814 0.000000\n-11.856091 4.815907 0.000000\n3.290552 0.000000 -23.517307\nNa Ce Mo H C S O\n2 2 16 80 24 12 68\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.922166 0.000000 0.250000 Ce\n0.077834 0.000000 0.750000 Ce\n0.747851 0.395938 0.370892 Mo\n0.351913 0.604062 0.129108 Mo\n0.252149 0.604062 0.629108 Mo\n0.648087 0.395938 0.870892 Mo\n0.903740 0.652074 0.444449 Mo\n0.251666 0.347926 0.055551 Mo\n0.096260 0.347926 0.555551 Mo\n0.748334 0.652074 0.944449 Mo\n0.902397 0.538023 0.559175 Mo\n0.364373 0.461977 0.940825 Mo\n0.097603 0.461977 0.440825 Mo\n0.635627 0.538023 0.059175 Mo\n0.745433 0.282116 0.488388 Mo\n0.463316 0.717884 0.011612 Mo\n0.254567 0.717884 0.511612 Mo\n0.536684 0.282116 0.988388 Mo\n0.190512 0.792102 0.333227 H\n0.398410 0.207898 0.166773 H\n0.809488 0.207898 0.666773 H\n0.601590 0.792102 0.833227 H\n0.109079 0.641465 0.314671 H\n0.467614 0.358535 0.185329 H\n0.890921 0.358535 0.685329 H\n0.532386 0.641465 0.814671 H\n0.207679 0.727962 0.261705 H\n0.479718 0.272038 0.238295 H\n0.792321 0.272038 0.738295 H\n0.520282 0.727962 0.761705 H\n0.788957 0.605597 0.207422 H\n0.183360 0.394403 0.292578 H\n0.211043 0.394403 0.792578 H\n0.816640 0.605597 0.707422 H\n0.977517 0.620640 0.190701 H\n0.356877 0.379360 0.309299 H\n0.022483 0.379360 0.809299 H\n0.643123 0.620640 0.690701 H\n0.882785 0.536012 0.245238 H\n0.346773 0.463988 0.254762 H\n0.117215 0.463988 0.754762 H\n0.653227 0.536012 0.745238 H\n0.946134 0.891617 0.027673 H\n0.054517 0.108383 0.472327 H\n0.053866 0.108383 0.972327 H\n0.945483 0.891617 0.527673 H\n0.131274 0.000329 0.047311 H\n0.130945 0.999671 0.452689 H\n0.868726 0.999671 0.952689 H\n0.869055 0.000329 0.547311 H\n0.106144 0.853862 0.021341 H\n0.252283 0.146138 0.478659 H\n0.893856 0.146138 0.978659 H\n0.747717 0.853862 0.521341 H\n0.239323 0.886245 0.176643 H\n0.353078 0.113755 0.323357 H\n0.760677 0.113755 0.823357 H\n0.646922 0.886245 0.676643 H\n0.270885 0.850918 0.103256 H\n0.419967 0.149082 0.396744 H\n0.729115 0.149082 0.896744 H\n0.580033 0.850918 0.603256 H\n0.295267 0.995952 0.130535 H\n0.299315 0.004048 0.369465 H\n0.704733 0.004048 0.869465 H\n0.700685 0.995952 0.630535 H\n0.961079 0.373711 0.164277 H\n0.587368 0.626289 0.335723 H\n0.038921 0.626289 0.835723 H\n0.412632 0.373711 0.664277 H\n0.827139 0.334746 0.105628 H\n0.492393 0.665254 0.394372 H\n0.172861 0.665254 0.894372 H\n0.507607 0.334746 0.605628 H\n0.763426 0.314141 0.176876 H\n0.449284 0.685859 0.323124 H\n0.236574 0.685859 0.823124 H\n0.550716 0.314141 0.676876 H\n0.657389 0.008078 0.094213 H\n0.649312 0.991922 0.405787 H\n0.342611 0.991922 0.905787 H\n0.350688 0.008078 0.594213 H\n0.590503 0.105845 0.136410 H\n0.484658 0.894155 0.363590 H\n0.409497 0.894155 0.863590 H\n0.515342 0.105845 0.636410 H\n0.658409 0.131888 0.066496 H\n0.526521 0.868112 0.433504 H\n0.341591 0.868112 0.933504 H\n0.473479 0.131888 0.566496 H\n0.779734 0.149339 0.343397 H\n0.630396 0.850661 0.156603 H\n0.220266 0.850661 0.656603 H\n0.369604 0.149339 0.843397 H\n0.779207 0.176338 0.281396 H\n0.602869 0.823662 0.218604 H\n0.220793 0.823662 0.718604 H\n0.397131 0.176338 0.781396 H\n0.137292 0.723097 0.298422 C\n0.414195 0.276903 0.201578 C\n0.862708 0.276903 0.701578 C\n0.585805 0.723097 0.798422 C\n0.897626 0.611237 0.224496 C\n0.286388 0.388763 0.275504 C\n0.102374 0.388763 0.775504 C\n0.713612 0.611237 0.724496 C\n0.058586 0.910134 0.045887 C\n0.148452 0.089866 0.454113 C\n0.941414 0.089866 0.954113 C\n0.851548 0.910134 0.545887 C\n0.232548 0.905515 0.133420 C\n0.327033 0.094485 0.366580 C\n0.767452 0.094485 0.866580 C\n0.672967 0.905515 0.633420 C\n0.850315 0.313560 0.147087 C\n0.536755 0.686440 0.352913 C\n0.149685 0.686440 0.852913 C\n0.463245 0.313560 0.647087 C\n0.671019 0.097233 0.105287 C\n0.573786 0.902767 0.394713 C\n0.328981 0.902767 0.894713 C\n0.426214 0.097233 0.605287 C\n0.858709 0.174240 0.135686 S\n0.684469 0.825760 0.364314 S\n0.141291 0.825760 0.864314 S\n0.315531 0.174240 0.635686 S\n0.037404 0.871118 0.116326 S\n0.166285 0.128882 0.383674 S\n0.962596 0.128882 0.883674 S\n0.833715 0.871118 0.616326 S\n0.962690 0.732858 0.278911 S\n0.229832 0.267142 0.221089 S\n0.037310 0.267142 0.721089 S\n0.770168 0.732858 0.778911 S\n0.576056 0.401365 0.390217 O\n0.174692 0.598635 0.109783 O\n0.423944 0.598635 0.609783 O\n0.825308 0.401365 0.890217 O\n0.725263 0.645297 0.462520 O\n0.079966 0.354703 0.037480 O\n0.274737 0.354703 0.537480 O\n0.920034 0.645297 0.962520 O\n0.723553 0.536530 0.569147 O\n0.187023 0.463470 0.930853 O\n0.276447 0.463470 0.430853 O\n0.812977 0.536530 0.069147 O\n0.576014 0.297003 0.503018 O\n0.279011 0.702997 0.996982 O\n0.423986 0.702997 0.496982 O\n0.720989 0.297003 0.003018 O\n0.723991 0.341113 0.299039 O\n0.382878 0.658887 0.200961 O\n0.276009 0.658887 0.700961 O\n0.617122 0.341113 0.799039 O\n0.858191 0.558611 0.370955 O\n0.299580 0.441389 0.129045 O\n0.141809 0.441389 0.629045 O\n0.700420 0.558611 0.870955 O\n0.996433 0.784847 0.424143 O\n0.211586 0.215153 0.075857 O\n0.003567 0.215153 0.575857 O\n0.788414 0.784847 0.924143 O\n0.994006 0.679028 0.524426 O\n0.314978 0.320972 0.975574 O\n0.005994 0.320972 0.475574 O\n0.685022 0.679028 0.024426 O\n0.004106 0.589426 0.626335 O\n0.414680 0.410574 0.873665 O\n0.995894 0.410574 0.373665 O\n0.585320 0.589426 0.126335 O\n0.863062 0.374822 0.560170 O\n0.488240 0.625178 0.939830 O\n0.136938 0.625178 0.439830 O\n0.511760 0.374822 0.060170 O\n0.719719 0.145758 0.500119 O\n0.573961 0.854242 0.999881 O\n0.280281 0.854242 0.499881 O\n0.426039 0.145758 0.000119 O\n0.733579 0.261180 0.405765 O\n0.472399 0.738820 0.094235 O\n0.266421 0.738820 0.594235 O\n0.527601 0.261180 0.905765 O\n0.865907 0.471324 0.468176 O\n0.394582 0.528676 0.031824 O\n0.134093 0.528676 0.531824 O\n0.605418 0.471324 0.968176 O\n0.997277 0.962726 0.153039 O\n0.034550 0.037274 0.346961 O\n0.002723 0.037274 0.846961 O\n0.965450 0.962726 0.653039 O\n0.005025 0.837867 0.247431 O\n0.167158 0.162133 0.252569 O\n0.994975 0.162133 0.752569 O\n0.832842 0.837867 0.747431 O\n0.859271 0.138678 0.194974 O\n0.720593 0.861322 0.305026 O\n0.140729 0.861322 0.805026 O\n0.279407 0.138678 0.694974 O\n0.790070 0.120825 0.303951 O\n0.669245 0.879175 0.196049 O\n0.209930 0.879175 0.696049 O\n0.330755 0.120825 0.803951 O\n",
"nsites": 204,
"nelements": 7,
"elements": [
"Na",
"Ce",
"Mo",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Ce-H-Mo-Na-O-S",
"density": 2.2895590913203447,
"density_atomic": 0.07596140124665983,
"volume": 2685.5744714026096,
"volume_molar": 7.927895827573092,
"formula_full": "Na2 Ce2 Mo16 H80 C24 S12 O68",
"formula_reduced": "NaCeMo8H40C12(S3O17)2",
"formula_anonymous": "ABC6D8E12F34G40",
"energy": -1276.25489629,
"energy_per_atom": -6.256151452401961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1178.30689629,
"band_gap": 0.1445999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3228695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.129000Z",
"spacegroup": 15
}
]
}