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_above_hull&page=12096",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12094",
"results": [
{
"id": "mp-1074026",
"created_at": "2022-09-04T14:47:22.290583Z",
"structure_string": "Mg18 Si10\n1.0\n5.006908 0.000000 0.000000\n1.844601 7.721467 0.000000\n1.612579 1.199249 14.363018\nMg Si\n18 10\ndirect\n0.918186 0.956684 0.322095 Mg\n0.513042 0.908344 0.509979 Mg\n0.489542 0.744004 0.314733 Mg\n0.954216 0.146595 0.490107 Mg\n0.084699 0.493573 0.360961 Mg\n0.575581 0.521142 0.503620 Mg\n0.409126 0.907270 0.797601 Mg\n0.140720 0.481189 0.988653 Mg\n0.710349 0.130612 0.878498 Mg\n0.163275 0.074273 0.987855 Mg\n0.708123 0.523251 0.841020 Mg\n0.569132 0.721087 0.015656 Mg\n0.101404 0.518032 0.642085 Mg\n0.027702 0.257988 0.182610 Mg\n0.703383 0.290973 0.685065 Mg\n0.629976 0.024544 0.136832 Mg\n0.968077 0.883587 0.674156 Mg\n0.454373 0.472868 0.180313 Mg\n0.211018 0.259846 0.802760 Si\n0.282429 0.163770 0.630796 Si\n0.069412 0.757767 0.475553 Si\n0.925344 0.641409 0.176182 Si\n0.961263 0.793966 0.884419 Si\n0.384735 0.123475 0.323436 Si\n0.674409 0.329208 0.021812 Si\n0.181652 0.873954 0.153539 Si\n0.642566 0.341509 0.347550 Si\n0.546115 0.658652 0.672434 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1481620243710853,
"density_atomic": 0.05042465034691615,
"volume": 555.2839693951871,
"volume_molar": 11.942850805247675,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -81.14157006,
"energy_per_atom": -2.8979132164285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.85157006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.028000Z",
"spacegroup": 1
},
{
"id": "mp-1076894",
"created_at": "2022-09-04T14:47:22.399279Z",
"structure_string": "K20 Na12 Nb28 W4 O80\n1.0\n-0.010455 -0.001077 11.581988\n11.762420 -0.019971 -0.009850\n-5.902199 15.717698 -5.788436\nK Na Nb W O\n20 12 28 4 80\ndirect\n0.305920 0.061009 0.113296 K\n0.304704 0.564725 0.108168 K\n0.797629 0.060124 0.104555 K\n0.812301 0.558878 0.116879 K\n0.813542 0.574495 0.622198 K\n0.204864 0.935106 0.396197 K\n0.196111 0.931433 0.880520 K\n0.698132 0.442725 0.389223 K\n0.687698 0.425094 0.882784 K\n0.692000 0.931373 0.382146 K\n0.690852 0.921903 0.876805 K\n0.047675 0.292407 0.107198 K\n0.059945 0.789907 0.105815 K\n0.556297 0.305696 0.114508 K\n0.559807 0.802845 0.118959 K\n0.443369 0.200529 0.387027 K\n0.453871 0.712766 0.394590 K\n0.447496 0.707322 0.890265 K\n0.948883 0.694031 0.385146 K\n0.941504 0.697281 0.879123 K\n0.298519 0.078213 0.604526 Na\n0.303622 0.571871 0.604188 Na\n0.802936 0.068165 0.598870 Na\n0.203992 0.438437 0.406213 Na\n0.195673 0.433310 0.897730 Na\n0.046171 0.279091 0.605259 Na\n0.061116 0.793745 0.609308 Na\n0.551313 0.284225 0.600860 Na\n0.555249 0.789672 0.608202 Na\n0.443328 0.214364 0.896892 Na\n0.955716 0.221045 0.407298 Na\n0.945388 0.216446 0.897690 Na\n0.006425 0.000364 0.502052 Nb\n0.009359 0.503318 0.505288 Nb\n0.509138 0.003987 0.506488 Nb\n0.500252 0.500427 0.997753 Nb\n0.507325 0.502816 0.503921 Nb\n0.248496 0.247557 0.997172 Nb\n0.256655 0.255005 0.504699 Nb\n0.260496 0.752398 0.505323 Nb\n0.746060 0.244249 0.995250 Nb\n0.757364 0.251404 0.502393 Nb\n0.751557 0.743651 0.996615 Nb\n0.760272 0.752273 0.504106 Nb\n0.093916 0.082452 0.253394 Nb\n0.084689 0.085857 0.745884 Nb\n0.147150 0.573709 0.254674 Nb\n0.137402 0.566770 0.748966 Nb\n0.626686 0.104049 0.251431 Nb\n0.581769 0.081269 0.745068 Nb\n0.606413 0.597993 0.251325 Nb\n0.592556 0.566606 0.744182 Nb\n0.344218 0.419049 0.254097 Nb\n0.340694 0.424877 0.746502 Nb\n0.358891 0.907012 0.250956 Nb\n0.372456 0.928041 0.744848 Nb\n0.872232 0.397713 0.252105 Nb\n0.858802 0.395944 0.746258 Nb\n0.894829 0.930122 0.253652 Nb\n0.875005 0.937286 0.747677 Nb\n0.998613 0.996057 0.995488 W\n0.000776 0.495254 0.997488 W\n0.500006 0.998920 0.995919 W\n0.250917 0.746845 0.995159 W\n0.126093 0.125828 0.499792 O\n0.121359 0.121895 0.994400 O\n0.133852 0.622487 0.499411 O\n0.123702 0.613657 0.980714 O\n0.630275 0.127228 0.501355 O\n0.622515 0.126480 0.989243 O\n0.632291 0.630730 0.504928 O\n0.627456 0.621314 0.999991 O\n0.127723 0.364205 0.996073 O\n0.135380 0.379456 0.508334 O\n0.124505 0.874202 0.998076 O\n0.139631 0.880876 0.515081 O\n0.619295 0.371309 0.996354 O\n0.635262 0.380682 0.512559 O\n0.635687 0.867559 0.003402 O\n0.639313 0.888793 0.516535 O\n0.377292 0.128789 0.502055 O\n0.367916 0.128840 0.991679 O\n0.380538 0.622153 0.499544 O\n0.376164 0.618332 0.993271 O\n0.876148 0.121396 0.489271 O\n0.869242 0.117101 0.987764 O\n0.885802 0.628299 0.503250 O\n0.868815 0.624014 0.994634 O\n0.370928 0.371287 0.995391 O\n0.381135 0.379394 0.507964 O\n0.377525 0.874157 0.005529 O\n0.389624 0.882205 0.515421 O\n0.869479 0.365407 0.999623 O\n0.891277 0.380505 0.514640 O\n0.874587 0.870284 0.996410 O\n0.884962 0.879042 0.506097 O\n0.059053 0.071810 0.137602 O\n0.055720 0.089556 0.633262 O\n0.087305 0.575722 0.141112 O\n0.094634 0.593122 0.643318 O\n0.569512 0.086300 0.133715 O\n0.565904 0.102693 0.640232 O\n0.561554 0.562584 0.128412 O\n0.569273 0.582375 0.636385 O\n0.442259 0.424404 0.367820 O\n0.431407 0.432287 0.859704 O\n0.437941 0.933965 0.374881 O\n0.436317 0.915437 0.852953 O\n0.938580 0.419248 0.373452 O\n0.924072 0.399859 0.859694 O\n0.954551 0.909950 0.361724 O\n0.937627 0.917829 0.854485 O\n0.311208 0.314691 0.136120 O\n0.320111 0.305299 0.635627 O\n0.311887 0.809925 0.132832 O\n0.341034 0.793719 0.641304 O\n0.812605 0.301677 0.129407 O\n0.834300 0.283618 0.633968 O\n0.841541 0.809717 0.142190 O\n0.848137 0.808105 0.644358 O\n0.185710 0.196025 0.366526 O\n0.175339 0.185067 0.860644 O\n0.200371 0.693887 0.368665 O\n0.196505 0.691823 0.855507 O\n0.688184 0.206781 0.372018 O\n0.673090 0.184200 0.858109 O\n0.687757 0.691129 0.375389 O\n0.675122 0.671996 0.862127 O\n0.482932 0.024122 0.254084 O\n0.409796 0.096667 0.746965 O\n0.447513 0.554702 0.252833 O\n0.420363 0.571796 0.737077 O\n0.929466 0.105707 0.264277 O\n0.911942 0.103733 0.747542 O\n0.982533 0.520874 0.252639 O\n0.968583 0.521174 0.747768 O\n0.181232 0.409574 0.265546 O\n0.168675 0.396176 0.747652 O\n0.196250 0.944474 0.253875 O\n0.197214 0.956177 0.733474 O\n0.737100 0.490299 0.253696 O\n0.686817 0.425615 0.733079 O\n0.731450 0.978956 0.253933 O\n0.698714 0.955743 0.734655 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 4.403550765004819,
"density_atomic": 0.06729552867573528,
"volume": 2139.8152720348867,
"volume_molar": 8.948797755966515,
"formula_full": "K20 Na12 Nb28 W4 O80",
"formula_reduced": "K5Na3Nb7WO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1122.77713472,
"energy_per_atom": -7.797063435555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1050.06513472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2478228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.428000Z",
"spacegroup": 1
},
{
"id": "mp-1213720",
"created_at": "2022-09-04T14:47:22.261978Z",
"structure_string": "Cs2 Pr10 Os2 I17\n1.0\n9.601766 6.965128 0.000000\n-9.601766 6.965128 0.000000\n0.000000 1.052460 10.083851\nCs Pr Os I\n2 10 2 17\ndirect\n0.674307 0.325693 0.000000 Cs\n0.325693 0.674307 0.000000 Cs\n0.707576 0.006351 0.427230 Pr\n0.292424 0.993649 0.572770 Pr\n0.993649 0.292424 0.572770 Pr\n0.006351 0.707576 0.427230 Pr\n0.671229 0.671229 0.555463 Pr\n0.328771 0.328771 0.444537 Pr\n0.936422 0.936422 0.681705 Pr\n0.063578 0.063578 0.318295 Pr\n0.792839 0.792839 0.182623 Pr\n0.207161 0.207161 0.817377 Pr\n0.859427 0.859427 0.430212 Os\n0.140573 0.140573 0.569788 Os\n0.616472 0.949791 0.140286 I\n0.383528 0.050209 0.859714 I\n0.050209 0.383528 0.859714 I\n0.949791 0.616472 0.140286 I\n0.526517 0.189431 0.421306 I\n0.473483 0.810569 0.578694 I\n0.810569 0.473483 0.578694 I\n0.189431 0.526517 0.421306 I\n0.563868 0.563868 0.282732 I\n0.436132 0.436132 0.717268 I\n0.246635 0.899757 0.276356 I\n0.753365 0.100243 0.723644 I\n0.100243 0.753365 0.723644 I\n0.899757 0.246635 0.276356 I\n0.289167 0.289167 0.132615 I\n0.710833 0.710833 0.867385 I\n0.000000 0.000000 0.000000 I\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cs",
"Pr",
"Os",
"I"
],
"chemical_system": "Cs-I-Os-Pr",
"density": 5.186512233172468,
"density_atomic": 0.022983970657319584,
"volume": 1348.7660797255496,
"volume_molar": 26.201481240066588,
"formula_full": "Cs2 Pr10 Os2 I17",
"formula_reduced": "Cs2Pr10Os2I17",
"formula_anonymous": "A2B2C10D17",
"energy": -143.17678043,
"energy_per_atom": -4.618605820322581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.73378043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7236878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.984000Z",
"spacegroup": 12
},
{
"id": "mp-1204738",
"created_at": "2022-09-04T14:47:22.268905Z",
"structure_string": "Fe4 As8 S16 O32 F48\n1.0\n14.083729 0.000000 0.000000\n0.000000 8.927791 0.000000\n0.000000 2.474045 15.260674\nFe As S O F\n4 8 16 32 48\ndirect\n0.810992 0.724904 0.756139 Fe\n0.310992 0.275096 0.743861 Fe\n0.189008 0.275096 0.243861 Fe\n0.689008 0.724904 0.256139 Fe\n0.645643 0.533970 0.608272 As\n0.145643 0.466030 0.891728 As\n0.354357 0.466030 0.391728 As\n0.854357 0.533970 0.108272 As\n0.612023 0.909801 0.868293 As\n0.112023 0.090199 0.631707 As\n0.387977 0.090199 0.131707 As\n0.887977 0.909801 0.368293 As\n0.974885 0.875319 0.892856 S\n0.474885 0.124681 0.607144 S\n0.025115 0.124681 0.107144 S\n0.525115 0.875319 0.392856 S\n0.828203 0.340975 0.842856 S\n0.328203 0.659025 0.657144 S\n0.171797 0.659025 0.157144 S\n0.671797 0.340975 0.342856 S\n0.798900 0.078899 0.610445 S\n0.298900 0.921101 0.889555 S\n0.201100 0.921101 0.389555 S\n0.701100 0.078899 0.110445 S\n0.970575 0.593309 0.604422 S\n0.470575 0.406691 0.895578 S\n0.029425 0.406691 0.395578 S\n0.529425 0.593309 0.104422 S\n0.922268 0.791156 0.834437 O\n0.422268 0.208844 0.665563 O\n0.077732 0.208844 0.165563 O\n0.577732 0.791156 0.334437 O\n0.933998 0.015829 0.909069 O\n0.433998 0.984171 0.590931 O\n0.066002 0.984171 0.090931 O\n0.566002 0.015829 0.409069 O\n0.810457 0.504020 0.838217 O\n0.310457 0.495980 0.661783 O\n0.189543 0.495980 0.161783 O\n0.689543 0.504020 0.338217 O\n0.857615 0.290268 0.763335 O\n0.357615 0.709732 0.736665 O\n0.142385 0.709732 0.236665 O\n0.642385 0.290268 0.263335 O\n0.811845 0.946265 0.678374 O\n0.311845 0.053735 0.821626 O\n0.188155 0.053735 0.321626 O\n0.688155 0.946265 0.178374 O\n0.708874 0.094211 0.565864 O\n0.208874 0.905789 0.934136 O\n0.291126 0.905789 0.434136 O\n0.791126 0.094211 0.065864 O\n0.922117 0.653661 0.675201 O\n0.422117 0.346339 0.824799 O\n0.077883 0.346339 0.324799 O\n0.577883 0.653661 0.175201 O\n0.070773 0.622681 0.595085 O\n0.570773 0.377319 0.904915 O\n0.929227 0.377319 0.404915 O\n0.429227 0.622681 0.095085 O\n0.641372 0.698642 0.528493 F\n0.141372 0.301358 0.971507 F\n0.358628 0.301358 0.471507 F\n0.858628 0.698642 0.028493 F\n0.703885 0.653234 0.682844 F\n0.203885 0.346766 0.817156 F\n0.296115 0.346766 0.317156 F\n0.796115 0.653234 0.182844 F\n0.653268 0.379196 0.694285 F\n0.153268 0.620804 0.805715 F\n0.346732 0.620804 0.305715 F\n0.846732 0.379196 0.194285 F\n0.535863 0.584323 0.650094 F\n0.035863 0.415677 0.849906 F\n0.464137 0.415677 0.349906 F\n0.964137 0.584323 0.150094 F\n0.592107 0.422845 0.538083 F\n0.092107 0.577155 0.961917 F\n0.407893 0.577155 0.461917 F\n0.907893 0.422845 0.038083 F\n0.760313 0.492866 0.573175 F\n0.260313 0.507134 0.926825 F\n0.239687 0.507134 0.426825 F\n0.739687 0.492866 0.073175 F\n0.640600 0.862599 0.980926 F\n0.140600 0.137401 0.519074 F\n0.359400 0.137401 0.019074 F\n0.859400 0.862599 0.480926 F\n0.535795 0.750711 0.879040 F\n0.035795 0.249289 0.620960 F\n0.464205 0.249289 0.120960 F\n0.964205 0.750711 0.379040 F\n0.694628 0.059700 0.857939 F\n0.194628 0.940300 0.642061 F\n0.305372 0.940300 0.142061 F\n0.805372 0.059700 0.357939 F\n0.518834 0.028365 0.890536 F\n0.018834 0.971635 0.609464 F\n0.481166 0.971635 0.109464 F\n0.981166 0.028365 0.390536 F\n0.589216 0.947940 0.754412 F\n0.089216 0.052060 0.745588 F\n0.410784 0.052060 0.245588 F\n0.910784 0.947940 0.254412 F\n0.709378 0.784135 0.845134 F\n0.209378 0.215865 0.654866 F\n0.290622 0.215865 0.154866 F\n0.790622 0.784135 0.345134 F\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Fe",
"As",
"S",
"O",
"F"
],
"chemical_system": "As-F-Fe-O-S",
"density": 2.388224239855536,
"density_atomic": 0.05628444212712476,
"volume": 1918.8250947938654,
"volume_molar": 10.699476680249075,
"formula_full": "Fe4 As8 S16 O32 F48",
"formula_reduced": "FeAs2S4(O2F3)4",
"formula_anonymous": "AB2C4D8E12",
"energy": -603.71381118,
"energy_per_atom": -5.589942696111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.52981118,
"band_gap": 3.2335,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.862000Z",
"spacegroup": 14
},
{
"id": "mp-1213343",
"created_at": "2022-09-04T14:47:22.279699Z",
"structure_string": "Cs2 Yb2 Mo4 O16\n1.0\n5.056068 0.000000 0.000000\n0.000000 8.233493 0.000000\n0.000000 0.349974 9.925320\nCs Yb Mo O\n2 2 4 16\ndirect\n0.466248 0.750000 0.500000 Cs\n0.533752 0.250000 0.500000 Cs\n0.500767 0.750000 0.000000 Yb\n0.499233 0.250000 0.000000 Yb\n0.984515 0.491653 0.192732 Mo\n0.015485 0.508347 0.807268 Mo\n0.984515 0.008347 0.807268 Mo\n0.015485 0.991653 0.192732 Mo\n0.878256 0.982913 0.355607 O\n0.121744 0.017087 0.644393 O\n0.878256 0.517087 0.644393 O\n0.121744 0.482913 0.355607 O\n0.765167 0.317644 0.183790 O\n0.234833 0.682356 0.816210 O\n0.765167 0.182356 0.816210 O\n0.234833 0.817644 0.183790 O\n0.751989 0.997561 0.064794 O\n0.248011 0.002439 0.935206 O\n0.751989 0.502439 0.935206 O\n0.248011 0.497561 0.064794 O\n0.765582 0.666597 0.184595 O\n0.234418 0.333403 0.815405 O\n0.765582 0.833403 0.815405 O\n0.234418 0.166597 0.184595 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Yb",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-O-Yb",
"density": 5.030225324031204,
"density_atomic": 0.0580857628286927,
"volume": 413.18214363098093,
"volume_molar": 10.3676709519346,
"formula_full": "Cs2 Yb2 Mo4 O16",
"formula_reduced": "CsYb(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -182.29612507,
"energy_per_atom": -7.595671877916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.49612507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0030829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.199000Z",
"spacegroup": 13
},
{
"id": "mp-1234752",
"created_at": "2022-09-04T14:47:22.280811Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n11.043774 -0.282872 0.000000\n-5.771266 9.725564 0.000000\n0.000000 0.000000 7.817855\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.665407 0.337859 0.498965 Ba\n0.350693 0.637531 0.483442 Ba\n0.994821 0.260014 0.250000 Ba\n0.350693 0.637531 0.016558 Ba\n0.760022 0.744661 0.250000 Ba\n0.256643 0.987076 0.250000 Ba\n0.700285 0.971601 0.750000 Ba\n0.952620 0.751278 0.750000 Ba\n0.665407 0.337859 0.001035 Ba\n0.238286 0.234908 0.750000 Ba\n0.258178 0.787494 0.750000 Mg\n0.978646 0.601782 0.250000 As\n0.595452 0.612618 0.750000 As\n0.431844 0.043038 0.750000 As\n0.401119 0.351976 0.250000 As\n0.023929 0.420647 0.750000 As\n0.627417 0.030247 0.250000 As\n0.990769 0.002157 0.000890 Cl\n0.990769 0.002157 0.499110 Cl\n0.648606 0.718986 0.928680 O\n0.319022 0.446174 0.250000 O\n0.356119 0.247990 0.427680 O\n0.412888 0.503744 0.750000 O\n0.091565 0.385155 0.571995 O\n0.685703 0.526035 0.750000 O\n0.840928 0.336172 0.750000 O\n0.092008 0.601304 0.750000 O\n0.586877 0.464018 0.250000 O\n0.736463 0.090285 0.071477 O\n0.091565 0.385155 0.928005 O\n0.880071 0.420528 0.250000 O\n0.428605 0.782326 0.750000 O\n0.923366 0.656532 0.075472 O\n0.923366 0.656532 0.424528 O\n0.460470 0.210863 0.750000 O\n0.356119 0.247990 0.072320 O\n0.736463 0.090285 0.428523 O\n0.159920 0.669803 0.250000 O\n0.297066 0.939353 0.915183 O\n0.520494 0.849493 0.250000 O\n0.297066 0.939353 0.584817 O\n0.648606 0.718986 0.571320 O\n0.536145 0.116755 0.250000 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"As",
"Cl",
"O"
],
"chemical_system": "As-Ba-Cl-Mg-O",
"density": 4.622591462970444,
"density_atomic": 0.05199963181741605,
"volume": 826.9289319390558,
"volume_molar": 11.581121922449892,
"formula_full": "Ba10 Mg1 As6 Cl2 O24",
"formula_reduced": "Ba10MgAs6(ClO12)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -285.34445845,
"energy_per_atom": -6.635917638372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.62845845,
"band_gap": 2.8463,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.639000Z",
"spacegroup": 6
},
{
"id": "mp-1076875",
"created_at": "2022-09-04T14:47:22.286743Z",
"structure_string": "Sr24 Ca8 Ti16 Mn16 O80\n1.0\n0.001243 -0.019070 11.151120\n11.352219 0.007264 0.001308\n-5.667209 15.796370 -5.602184\nSr Ca Ti Mn O\n24 8 16 16 80\ndirect\n0.307142 0.062029 0.612278 Sr\n0.306913 0.562295 0.613076 Sr\n0.807252 0.062839 0.613077 Sr\n0.808173 0.562386 0.614986 Sr\n0.193684 0.436612 0.386510 Sr\n0.194573 0.438142 0.888780 Sr\n0.193194 0.936717 0.384803 Sr\n0.693381 0.436970 0.385127 Sr\n0.695242 0.438744 0.888871 Sr\n0.693676 0.936367 0.386460 Sr\n0.695428 0.937736 0.888785 Sr\n0.056752 0.299054 0.113132 Sr\n0.057447 0.299760 0.612779 Sr\n0.058245 0.802198 0.614890 Sr\n0.556806 0.300192 0.612277 Sr\n0.556486 0.799645 0.112949 Sr\n0.556819 0.800693 0.612907 Sr\n0.442489 0.197811 0.383761 Sr\n0.444475 0.200115 0.888375 Sr\n0.442043 0.697667 0.383820 Sr\n0.443930 0.700294 0.888707 Sr\n0.941912 0.197763 0.383736 Sr\n0.944882 0.199905 0.888728 Sr\n0.942587 0.697841 0.384103 Sr\n0.303645 0.065526 0.109756 Ca\n0.302404 0.566080 0.110361 Ca\n0.802194 0.065717 0.110060 Ca\n0.803187 0.566222 0.110413 Ca\n0.193747 0.934618 0.890970 Ca\n0.054437 0.793972 0.110357 Ca\n0.554323 0.294022 0.110927 Ca\n0.944986 0.705836 0.890545 Ca\n0.003066 0.999294 0.002860 Ti\n0.999734 0.999302 0.499477 Ti\n0.000628 0.502835 0.001607 Ti\n0.999064 0.500301 0.499849 Ti\n0.499853 0.001898 0.001851 Ti\n0.499328 0.999632 0.499432 Ti\n0.501482 0.500649 0.003615 Ti\n0.499964 0.499916 0.499559 Ti\n0.252087 0.249798 0.001856 Ti\n0.249168 0.249251 0.499323 Ti\n0.248710 0.751810 0.001952 Ti\n0.248855 0.749571 0.499480 Ti\n0.749835 0.251375 0.003022 Ti\n0.749492 0.250145 0.499632 Ti\n0.753902 0.751141 0.002335 Ti\n0.749747 0.748985 0.499906 Ti\n0.107898 0.091565 0.245590 Mn\n0.113711 0.095108 0.753040 Mn\n0.108373 0.597468 0.246876 Mn\n0.110608 0.601365 0.753124 Mn\n0.608364 0.097329 0.247115 Mn\n0.612778 0.097188 0.751181 Mn\n0.607962 0.591803 0.245988 Mn\n0.615172 0.597814 0.751505 Mn\n0.361425 0.403399 0.246542 Mn\n0.362669 0.403843 0.751279 Mn\n0.355631 0.902002 0.245479 Mn\n0.360464 0.903428 0.752578 Mn\n0.856227 0.402072 0.245887 Mn\n0.863725 0.407446 0.752980 Mn\n0.861758 0.903544 0.246601 Mn\n0.865573 0.901481 0.752168 Mn\n0.126485 0.122726 0.490288 O\n0.130102 0.118326 0.988274 O\n0.126322 0.622792 0.490404 O\n0.123998 0.625230 0.987367 O\n0.626744 0.123304 0.490413 O\n0.627439 0.124363 0.991370 O\n0.626799 0.622592 0.490230 O\n0.630335 0.623467 0.991522 O\n0.142613 0.380846 0.014910 O\n0.135446 0.376609 0.508256 O\n0.141074 0.879836 0.015610 O\n0.135739 0.876831 0.508803 O\n0.640620 0.379082 0.015995 O\n0.636183 0.377467 0.508991 O\n0.643182 0.881079 0.014517 O\n0.635619 0.876362 0.508159 O\n0.376355 0.117528 0.489825 O\n0.376871 0.116526 0.989822 O\n0.376615 0.618041 0.490269 O\n0.376889 0.616068 0.991197 O\n0.877042 0.117837 0.490566 O\n0.878836 0.114731 0.990789 O\n0.876634 0.617947 0.490028 O\n0.881117 0.620716 0.989666 O\n0.392188 0.384317 0.016737 O\n0.385473 0.381541 0.507834 O\n0.387473 0.888797 0.014916 O\n0.385649 0.881627 0.508325 O\n0.887614 0.389860 0.015209 O\n0.885759 0.382048 0.508403 O\n0.892952 0.883452 0.015750 O\n0.885821 0.881358 0.508203 O\n0.084849 0.087117 0.124153 O\n0.076556 0.081404 0.625333 O\n0.083272 0.593691 0.124226 O\n0.073206 0.583773 0.624783 O\n0.581724 0.093153 0.124654 O\n0.574740 0.082973 0.623963 O\n0.583660 0.588220 0.124737 O\n0.575643 0.583312 0.624120 O\n0.450965 0.417633 0.374263 O\n0.452375 0.415444 0.877846 O\n0.447940 0.917658 0.373495 O\n0.454069 0.915812 0.878177 O\n0.947864 0.417798 0.373735 O\n0.952354 0.413619 0.877782 O\n0.950930 0.917579 0.374494 O\n0.957224 0.906948 0.877401 O\n0.330275 0.278975 0.124904 O\n0.324770 0.290912 0.624086 O\n0.325795 0.779245 0.124183 O\n0.323427 0.791658 0.625098 O\n0.828281 0.278923 0.124910 O\n0.826708 0.293750 0.625284 O\n0.832835 0.779637 0.125254 O\n0.825657 0.789955 0.623962 O\n0.198194 0.205262 0.373319 O\n0.202998 0.213781 0.877737 O\n0.197693 0.708796 0.374647 O\n0.203422 0.719899 0.877833 O\n0.698153 0.208954 0.374743 O\n0.702107 0.211196 0.877915 O\n0.698541 0.705252 0.373421 O\n0.708207 0.711361 0.877587 O\n0.419515 0.070610 0.240707 O\n0.429175 0.070841 0.750533 O\n0.420076 0.573060 0.240771 O\n0.431911 0.572417 0.751325 O\n0.920246 0.073163 0.240742 O\n0.930159 0.071463 0.751092 O\n0.919705 0.570769 0.240793 O\n0.928838 0.582628 0.758963 O\n0.179470 0.430300 0.249523 O\n0.179551 0.431624 0.751052 O\n0.168225 0.917645 0.241809 O\n0.178810 0.925945 0.759190 O\n0.668538 0.417697 0.241842 O\n0.679755 0.427320 0.750413 O\n0.679758 0.930180 0.249531 O\n0.682142 0.928815 0.751023 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.4429866622696315,
"density_atomic": 0.07203932956805467,
"volume": 1998.9081084376967,
"volume_molar": 8.359518052303578,
"formula_full": "Sr24 Ca8 Ti16 Mn16 O80",
"formula_reduced": "Sr3CaTi2Mn2O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1169.5087284,
"energy_per_atom": -8.121588391666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1087.8607284,
"band_gap": 0.7831000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.7003041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.723000Z",
"spacegroup": 1
},
{
"id": "mp-621694",
"created_at": "2022-09-04T14:47:22.306816Z",
"structure_string": "Cd1 C1 N2\n1.0\n6.008567 -1.861772 0.000000\n6.008567 1.861772 0.000000\n5.431691 0.000000 3.172665\nCd C N\n1 1 2\ndirect\n0.999185 0.999185 0.999185 Cd\n0.410635 0.410635 0.410635 C\n0.624146 0.624146 0.624146 N\n0.477034 0.477034 0.477034 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"C",
"N"
],
"chemical_system": "C-Cd-N",
"density": 3.5660092181113563,
"density_atomic": 0.05635187557287116,
"volume": 70.98255309758801,
"volume_molar": 10.686673156446226,
"formula_full": "Cd1 C1 N2",
"formula_reduced": "CdCN2",
"formula_anonymous": "ABC2",
"energy": -21.91158939,
"energy_per_atom": -5.4778973475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.18958939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.427000Z",
"spacegroup": 160
},
{
"id": "mp-17439",
"created_at": "2022-09-04T14:47:22.317288Z",
"structure_string": "K2 Sm2 P8 O24\n1.0\n6.369327 4.017583 0.000000\n-6.369327 4.017583 0.000000\n0.000000 3.816177 10.005998\nK Sm P O\n2 2 8 24\ndirect\n0.310604 0.689396 0.250000 K\n0.689396 0.310604 0.750000 K\n0.620687 0.379313 0.250000 Sm\n0.379313 0.620687 0.750000 Sm\n0.121753 0.786852 0.995530 P\n0.213148 0.878247 0.504470 P\n0.878247 0.213148 0.004470 P\n0.786852 0.121753 0.495530 P\n0.751627 0.804760 0.949644 P\n0.195240 0.248373 0.550356 P\n0.248373 0.195240 0.050356 P\n0.804760 0.751627 0.449644 P\n0.991181 0.854457 0.913925 O\n0.145543 0.008819 0.586075 O\n0.008819 0.145543 0.086075 O\n0.854457 0.991181 0.413925 O\n0.777299 0.031881 0.937263 O\n0.968119 0.222701 0.562737 O\n0.222701 0.968119 0.062737 O\n0.031881 0.777299 0.437263 O\n0.672720 0.743026 0.838889 O\n0.256974 0.327280 0.661111 O\n0.327280 0.256974 0.161111 O\n0.743026 0.672720 0.338889 O\n0.669066 0.638048 0.592258 O\n0.361952 0.330934 0.907742 O\n0.330934 0.361952 0.407742 O\n0.638048 0.669066 0.092258 O\n0.800807 0.300222 0.395443 O\n0.699778 0.199193 0.104557 O\n0.199193 0.699778 0.604557 O\n0.300222 0.800807 0.895443 O\n0.594189 0.987528 0.612171 O\n0.012472 0.405811 0.887829 O\n0.405811 0.012472 0.387829 O\n0.987528 0.594189 0.112171 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Sm",
"P",
"O"
],
"chemical_system": "K-O-P-Sm",
"density": 3.2773229681161897,
"density_atomic": 0.07029973527419657,
"volume": 512.0929667741402,
"volume_molar": 8.566377578110766,
"formula_full": "K2 Sm2 P8 O24",
"formula_reduced": "KSm(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -278.76872556,
"energy_per_atom": -7.74357571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.28072556,
"band_gap": 5.6099,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.863000Z",
"spacegroup": 15
},
{
"id": "mp-1163",
"created_at": "2022-09-04T14:47:22.355842Z",
"structure_string": "U2 Be26\n1.0\n0.000000 5.073262 5.073262\n5.073262 0.000000 5.073262\n5.073262 5.073262 0.000000\nU Be\n2 26\ndirect\n0.750000 0.750000 0.750000 U\n0.250000 0.250000 0.250000 U\n0.707581 0.059664 0.292419 Be\n0.059664 0.707581 0.940336 Be\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.940336 0.292419 0.059664 Be\n0.792419 0.440336 0.559664 Be\n0.440336 0.792419 0.207581 Be\n0.207581 0.440336 0.792419 Be\n0.792419 0.559664 0.207581 Be\n0.440336 0.559664 0.792419 Be\n0.207581 0.792419 0.559664 Be\n0.059664 0.940336 0.292419 Be\n0.292419 0.059664 0.940336 Be\n0.940336 0.707581 0.292419 Be\n0.940336 0.059664 0.707581 Be\n0.292419 0.707581 0.059664 Be\n0.707581 0.940336 0.059664 Be\n0.707581 0.292419 0.940336 Be\n0.059664 0.292419 0.707581 Be\n0.559664 0.792419 0.440336 Be\n0.559664 0.207581 0.792419 Be\n0.792419 0.207581 0.440336 Be\n0.559664 0.440336 0.207581 Be\n0.207581 0.559664 0.440336 Be\n0.440336 0.207581 0.559664 Be\n0.292419 0.940336 0.707581 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"U",
"Be"
],
"chemical_system": "Be-U",
"density": 4.516943134220159,
"density_atomic": 0.10721761980016864,
"volume": 261.15110606061,
"volume_molar": 5.6167454297381525,
"formula_full": "U2 Be26",
"formula_reduced": "UBe13",
"formula_anonymous": "AB13",
"energy": -121.44122023,
"energy_per_atom": -4.337186436785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.44122023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0921146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.089000Z",
"spacegroup": 226
},
{
"id": "mp-1043126",
"created_at": "2022-09-04T14:47:22.291325Z",
"structure_string": "Zn4 Co4 Ni4 P8 O36\n1.0\n6.237763 0.000000 0.000000\n0.000000 7.280071 0.000000\n0.000000 0.000000 14.064527\nZn Co Ni P O\n4 4 4 8 36\ndirect\n0.250000 0.377978 0.275046 Zn\n0.250000 0.122022 0.775046 Zn\n0.750000 0.622022 0.724954 Zn\n0.750000 0.877978 0.224954 Zn\n0.250000 0.849021 0.381949 Co\n0.750000 0.150979 0.618051 Co\n0.750000 0.349021 0.118051 Co\n0.250000 0.650979 0.881949 Co\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.854567 0.433391 P\n0.250000 0.145433 0.566609 P\n0.250000 0.354567 0.066609 P\n0.750000 0.645433 0.933391 P\n0.250000 0.884380 0.199937 P\n0.750000 0.115620 0.800063 P\n0.750000 0.384380 0.300063 P\n0.250000 0.615620 0.699937 P\n0.538469 0.105707 0.858490 O\n0.038469 0.894293 0.141510 O\n0.461531 0.605707 0.641510 O\n0.961531 0.394293 0.358490 O\n0.461531 0.894293 0.141510 O\n0.961531 0.105707 0.858490 O\n0.538469 0.394293 0.358490 O\n0.038469 0.605707 0.641510 O\n0.750000 0.834131 0.982343 O\n0.250000 0.165869 0.017657 O\n0.250000 0.334131 0.517657 O\n0.750000 0.665869 0.482343 O\n0.250000 0.648717 0.449749 O\n0.750000 0.351283 0.550251 O\n0.750000 0.148717 0.050251 O\n0.250000 0.851283 0.949749 O\n0.250000 0.703880 0.261013 O\n0.750000 0.296120 0.738987 O\n0.750000 0.203880 0.238987 O\n0.250000 0.796120 0.761013 O\n0.938264 0.631518 0.861544 O\n0.438264 0.368482 0.138456 O\n0.061736 0.131518 0.638456 O\n0.561736 0.868482 0.361544 O\n0.061736 0.368482 0.138456 O\n0.561736 0.631518 0.861544 O\n0.938264 0.868482 0.361544 O\n0.438264 0.131518 0.638456 O\n0.250000 0.460165 0.777764 O\n0.750000 0.539835 0.222236 O\n0.750000 0.960165 0.722236 O\n0.250000 0.039835 0.277764 O\n0.250000 0.502493 0.991767 O\n0.750000 0.497507 0.008233 O\n0.750000 0.002493 0.508233 O\n0.250000 0.997507 0.491767 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Zn",
"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Ni-O-P-Zn",
"density": 4.04523911630168,
"density_atomic": 0.08767956995630259,
"volume": 638.6892639631908,
"volume_molar": 6.868351159798448,
"formula_full": "Zn4 Co4 Ni4 P8 O36",
"formula_reduced": "ZnCoNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -388.6913684,
"energy_per_atom": -6.940917292857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.2433684,
"band_gap": 0.1800999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0029247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.313000Z",
"spacegroup": 62
},
{
"id": "mp-1113916",
"created_at": "2022-09-04T14:47:22.310132Z",
"structure_string": "Rb3 Tl1 F6\n1.0\n0.000000 4.845670 4.845670\n4.845670 0.000000 4.845670\n4.845670 4.845670 0.000000\nRb Tl F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.773536 0.226464 0.226464 F\n0.226464 0.226464 0.773536 F\n0.226464 0.773536 0.773536 F\n0.226464 0.773536 0.226464 F\n0.773536 0.226464 0.773536 F\n0.773536 0.773536 0.226464 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"F"
],
"chemical_system": "F-Rb-Tl",
"density": 4.194276621759467,
"density_atomic": 0.04394490206307711,
"volume": 227.55768088062456,
"volume_molar": 13.70384385282282,
"formula_full": "Rb3 Tl1 F6",
"formula_reduced": "Rb3TlF6",
"formula_anonymous": "AB3C6",
"energy": -43.4456302,
"energy_per_atom": -4.34456302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.673630200000005,
"band_gap": 3.7795,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.903000Z",
"spacegroup": 225
}
]
}