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=-total_magnetization&page=12174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12172",
"results": [
{
"id": "mp-557264",
"created_at": "2022-09-04T14:41:27.011346Z",
"structure_string": "Si8 O16\n1.0\n4.272352 -5.209529 0.000000\n4.272352 5.209529 0.000000\n0.000000 0.000000 8.891978\nSi O\n8 16\ndirect\n0.453413 0.179778 0.418635 Si\n0.820222 0.546587 0.418635 Si\n0.179778 0.453413 0.918635 Si\n0.284808 0.081857 0.090846 Si\n0.715192 0.918143 0.590846 Si\n0.546587 0.820222 0.918635 Si\n0.081857 0.284808 0.590846 Si\n0.918143 0.715192 0.090846 Si\n0.930578 0.069422 0.559061 O\n0.088803 0.329019 0.770076 O\n0.329019 0.088803 0.270076 O\n0.003762 0.466065 0.502347 O\n0.466065 0.003762 0.002347 O\n0.911197 0.670981 0.270076 O\n0.996238 0.533935 0.002347 O\n0.692953 0.726141 0.031925 O\n0.533935 0.996238 0.502347 O\n0.356674 0.643326 0.869867 O\n0.726141 0.692953 0.531925 O\n0.670981 0.911197 0.770076 O\n0.069422 0.930578 0.059061 O\n0.643326 0.356674 0.369867 O\n0.307047 0.273859 0.531925 O\n0.273859 0.307047 0.031925 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.016537153648786,
"density_atomic": 0.0606341619586451,
"volume": 395.8164708595948,
"volume_molar": 9.931927094345491,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -200.84908945,
"energy_per_atom": -8.368712060416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.85708945,
"band_gap": 5.4421,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.305000Z",
"spacegroup": 36
},
{
"id": "mp-558293",
"created_at": "2022-09-04T14:41:18.186383Z",
"structure_string": "K8 Na4 B36 O60\n1.0\n6.707607 0.000000 0.000000\n0.000000 9.213965 0.000000\n0.000000 1.489113 20.873683\nK Na B O\n8 4 36 60\ndirect\n0.813966 0.411044 0.119454 K\n0.303513 0.778416 0.533012 K\n0.313966 0.588956 0.380546 K\n0.186034 0.588956 0.880546 K\n0.196487 0.778416 0.033012 K\n0.686034 0.411044 0.619454 K\n0.803513 0.221584 0.966988 K\n0.696487 0.221584 0.466988 K\n0.487331 0.065070 0.245658 Na\n0.987331 0.934930 0.254342 Na\n0.512669 0.934930 0.754342 Na\n0.012669 0.065070 0.745658 Na\n0.256375 0.245678 0.923199 B\n0.929371 0.804198 0.674799 B\n0.249108 0.324589 0.034510 B\n0.717293 0.509851 0.875535 B\n0.005566 0.153701 0.588558 B\n0.642339 0.887301 0.389669 B\n0.221022 0.651071 0.715474 B\n0.962917 0.586207 0.277888 B\n0.778978 0.348929 0.284526 B\n0.357661 0.112699 0.610331 B\n0.756375 0.754322 0.576801 B\n0.037083 0.413793 0.722112 B\n0.278978 0.651071 0.215474 B\n0.750892 0.675411 0.965490 B\n0.994434 0.846299 0.411442 B\n0.721022 0.348929 0.784526 B\n0.505566 0.846299 0.911442 B\n0.299899 0.006639 0.375743 B\n0.070629 0.195802 0.325201 B\n0.749108 0.675411 0.465490 B\n0.799899 0.993361 0.124257 B\n0.250892 0.324589 0.534510 B\n0.570629 0.804198 0.174799 B\n0.743625 0.754322 0.076801 B\n0.462917 0.413793 0.222112 B\n0.494434 0.153701 0.088558 B\n0.782707 0.509851 0.375535 B\n0.142339 0.112699 0.110331 B\n0.217293 0.490149 0.624465 B\n0.537083 0.586207 0.777888 B\n0.200101 0.006639 0.875743 B\n0.700101 0.993361 0.624257 B\n0.243625 0.245678 0.423199 B\n0.857661 0.887301 0.889669 B\n0.429371 0.195802 0.825201 B\n0.282707 0.490149 0.124465 B\n0.997269 0.968481 0.855220 O\n0.095917 0.224579 0.066552 O\n0.791926 0.652910 0.034381 O\n0.769943 0.533526 0.937063 O\n0.102822 0.386840 0.660396 O\n0.218344 0.613387 0.150792 O\n0.781656 0.386613 0.849208 O\n0.451286 0.261436 0.042338 O\n0.897178 0.613160 0.339604 O\n0.116210 0.290790 0.372652 O\n0.951286 0.738564 0.457662 O\n0.548714 0.738564 0.957662 O\n0.281656 0.613387 0.650792 O\n0.091521 0.782653 0.713017 O\n0.730057 0.533526 0.437063 O\n0.398732 0.685428 0.753370 O\n0.002731 0.031519 0.144780 O\n0.291926 0.347090 0.465619 O\n0.694964 0.922694 0.181894 O\n0.408479 0.782653 0.213017 O\n0.383790 0.290790 0.872652 O\n0.308598 0.876600 0.901000 O\n0.404083 0.224579 0.566552 O\n0.269943 0.466474 0.562937 O\n0.708074 0.652910 0.534381 O\n0.156483 0.075430 0.622406 O\n0.502731 0.968481 0.355220 O\n0.591521 0.217347 0.786983 O\n0.808598 0.123400 0.599000 O\n0.392233 0.530475 0.251325 O\n0.602822 0.613160 0.839604 O\n0.319688 0.108059 0.427556 O\n0.883790 0.709210 0.627348 O\n0.656483 0.924570 0.877594 O\n0.101268 0.685428 0.253370 O\n0.305036 0.077306 0.818106 O\n0.819688 0.891941 0.072444 O\n0.230057 0.466474 0.062937 O\n0.601268 0.314572 0.246630 O\n0.843517 0.924570 0.377594 O\n0.898732 0.314572 0.746630 O\n0.107767 0.530475 0.751325 O\n0.595917 0.775421 0.433448 O\n0.718344 0.386613 0.349208 O\n0.607767 0.469525 0.748675 O\n0.048714 0.261436 0.542338 O\n0.397178 0.386840 0.160396 O\n0.497269 0.031519 0.644780 O\n0.904083 0.775421 0.933448 O\n0.180312 0.108059 0.927556 O\n0.908479 0.217347 0.286983 O\n0.191402 0.876600 0.401000 O\n0.680312 0.891941 0.572444 O\n0.616210 0.709210 0.127348 O\n0.892233 0.469525 0.248675 O\n0.194964 0.077306 0.318106 O\n0.208074 0.347090 0.965619 O\n0.805036 0.922694 0.681894 O\n0.343517 0.075430 0.122406 O\n0.691402 0.123400 0.099000 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"K",
"Na",
"B",
"O"
],
"chemical_system": "B-K-Na-O",
"density": 2.25757418604036,
"density_atomic": 0.08371639226316886,
"volume": 1290.06992633526,
"volume_molar": 7.193502487623859,
"formula_full": "K8 Na4 B36 O60",
"formula_reduced": "K2Na(B3O5)3",
"formula_anonymous": "AB2C9D15",
"energy": -854.83336135,
"energy_per_atom": -7.915123716203704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -813.61336135,
"band_gap": 5.062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.123000Z",
"spacegroup": 14
},
{
"id": "mp-553907",
"created_at": "2022-09-04T14:41:25.407263Z",
"structure_string": "Rb48 Ag16 O32\n1.0\n12.996473 0.000000 0.000000\n0.000000 13.034247 0.000000\n0.000000 0.000000 14.750435\nRb Ag O\n48 16 32\ndirect\n0.793341 0.511667 0.489605 Rb\n0.203367 0.301620 0.144358 Rb\n0.716783 0.021207 0.508841 Rb\n0.514938 0.799546 0.505964 Rb\n0.255000 0.043648 0.763160 Rb\n0.562223 0.577369 0.369077 Rb\n0.485062 0.299546 0.994036 Rb\n0.021871 0.783385 0.004630 Rb\n0.510621 0.996060 0.924904 Rb\n0.264094 0.543971 0.254192 Rb\n0.783217 0.978793 0.008841 Rb\n0.698499 0.299567 0.639449 Rb\n0.764094 0.956029 0.745808 Rb\n0.735906 0.043971 0.245808 Rb\n0.995814 0.711042 0.774674 Rb\n0.489379 0.496060 0.575096 Rb\n0.293341 0.988333 0.510395 Rb\n0.245000 0.956352 0.263160 Rb\n0.504186 0.288958 0.274674 Rb\n0.004186 0.211042 0.725326 Rb\n0.937777 0.422631 0.869077 Rb\n0.235906 0.456029 0.754192 Rb\n0.014938 0.700454 0.494036 Rb\n0.052732 0.748631 0.255301 Rb\n0.198499 0.200433 0.360551 Rb\n0.706659 0.488333 0.989605 Rb\n0.283217 0.521207 0.991159 Rb\n0.206659 0.011667 0.010395 Rb\n0.216783 0.478793 0.491159 Rb\n0.447268 0.251369 0.755301 Rb\n0.745000 0.543648 0.736840 Rb\n0.296633 0.698380 0.644358 Rb\n0.796633 0.801620 0.355642 Rb\n0.495814 0.788958 0.225326 Rb\n0.801501 0.700433 0.139449 Rb\n0.478129 0.216615 0.504630 Rb\n0.755000 0.456352 0.236840 Rb\n0.947268 0.248631 0.244699 Rb\n0.062223 0.922631 0.630923 Rb\n0.521871 0.716615 0.995370 Rb\n0.437777 0.077369 0.130923 Rb\n0.552732 0.751369 0.744699 Rb\n0.989379 0.003940 0.424904 Rb\n0.978129 0.283385 0.495370 Rb\n0.703367 0.198380 0.855642 Rb\n0.010621 0.503940 0.075096 Rb\n0.301501 0.799567 0.860551 Rb\n0.985062 0.200454 0.005964 Rb\n0.271822 0.766409 0.092192 Ag\n0.728178 0.266409 0.407808 Ag\n0.499188 0.502986 0.824207 Ag\n0.999321 0.989800 0.850157 Ag\n0.266698 0.743133 0.420534 Ag\n0.000679 0.489800 0.649843 Ag\n0.766698 0.756867 0.579466 Ag\n0.500679 0.010200 0.350157 Ag\n0.999188 0.997014 0.175793 Ag\n0.500812 0.002986 0.675793 Ag\n0.733302 0.243133 0.079466 Ag\n0.499321 0.510200 0.149843 Ag\n0.233302 0.256867 0.920534 Ag\n0.228178 0.233591 0.592192 Ag\n0.000812 0.497014 0.324207 Ag\n0.771822 0.733591 0.907808 Ag\n0.119495 0.120299 0.568817 O\n0.660818 0.843966 0.893515 O\n0.839182 0.156034 0.393515 O\n0.614058 0.901861 0.356479 O\n0.111175 0.109238 0.177522 O\n0.619495 0.379701 0.431183 O\n0.160818 0.656034 0.106485 O\n0.885942 0.098139 0.856479 O\n0.380505 0.879701 0.068817 O\n0.385696 0.116675 0.337785 O\n0.388825 0.890762 0.677522 O\n0.385942 0.401861 0.143521 O\n0.876708 0.868050 0.557587 O\n0.153263 0.853935 0.414686 O\n0.346737 0.146065 0.914686 O\n0.653263 0.646065 0.585314 O\n0.388886 0.615450 0.822929 O\n0.376708 0.631950 0.442413 O\n0.846737 0.353935 0.085314 O\n0.114304 0.883325 0.837785 O\n0.614304 0.616675 0.162215 O\n0.888886 0.884550 0.177071 O\n0.339182 0.343966 0.606485 O\n0.114058 0.598139 0.643521 O\n0.880505 0.620299 0.931183 O\n0.111114 0.384550 0.322929 O\n0.123292 0.368050 0.942413 O\n0.611114 0.115450 0.677071 O\n0.885696 0.383325 0.662215 O\n0.611175 0.390762 0.822478 O\n0.623292 0.131950 0.057587 O\n0.888825 0.609238 0.322478 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Rb",
"Ag",
"O"
],
"chemical_system": "Ag-O-Rb",
"density": 4.2135138881003265,
"density_atomic": 0.03841978669684725,
"volume": 2498.712467028814,
"volume_molar": 15.67458145334831,
"formula_full": "Rb48 Ag16 O32",
"formula_reduced": "Rb3AgO2",
"formula_anonymous": "AB2C3",
"energy": -359.15969189,
"energy_per_atom": -3.741246790520833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.17569189,
"band_gap": 1.5831,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.316000Z",
"spacegroup": 19
},
{
"id": "mp-9308",
"created_at": "2022-09-04T14:41:26.756580Z",
"structure_string": "Li16 Zr4 F32\n1.0\n5.757897 0.000000 0.000000\n0.000000 9.738401 0.000000\n0.000000 0.000000 9.746879\nLi Zr F\n16 4 32\ndirect\n0.118674 0.369410 0.058482 Li\n0.618674 0.130590 0.941518 Li\n0.381326 0.869410 0.441518 Li\n0.881326 0.630590 0.558482 Li\n0.881326 0.630590 0.941518 Li\n0.381326 0.869410 0.058482 Li\n0.618674 0.130590 0.558482 Li\n0.118674 0.369410 0.441518 Li\n0.630117 0.397134 0.080866 Li\n0.130117 0.102866 0.919134 Li\n0.869883 0.897134 0.419134 Li\n0.369883 0.602866 0.580866 Li\n0.369883 0.602866 0.919134 Li\n0.869883 0.897134 0.080866 Li\n0.130117 0.102866 0.580866 Li\n0.630117 0.397134 0.419134 Li\n0.370151 0.134423 0.250000 Zr\n0.629849 0.865577 0.750000 Zr\n0.129849 0.634423 0.250000 Zr\n0.870151 0.365577 0.750000 Zr\n0.853212 0.980405 0.616279 F\n0.381290 0.711979 0.750000 F\n0.881290 0.788021 0.250000 F\n0.118710 0.211979 0.750000 F\n0.146788 0.019595 0.116279 F\n0.646788 0.480405 0.883721 F\n0.353212 0.519595 0.383721 F\n0.646788 0.480405 0.616279 F\n0.853212 0.980405 0.883721 F\n0.353212 0.519595 0.116279 F\n0.101737 0.477509 0.621190 F\n0.146788 0.019595 0.383721 F\n0.601737 0.022491 0.121190 F\n0.101737 0.477509 0.878810 F\n0.898263 0.522491 0.378810 F\n0.398263 0.977509 0.621190 F\n0.398263 0.977509 0.878810 F\n0.898263 0.522491 0.121190 F\n0.879834 0.714210 0.750000 F\n0.601737 0.022491 0.378810 F\n0.371794 0.234335 0.463113 F\n0.871794 0.265665 0.536887 F\n0.128206 0.734335 0.036887 F\n0.628206 0.765665 0.963113 F\n0.628206 0.765665 0.536887 F\n0.128206 0.734335 0.463113 F\n0.871794 0.265665 0.963113 F\n0.371794 0.234335 0.036887 F\n0.120166 0.285790 0.250000 F\n0.620166 0.214210 0.750000 F\n0.379834 0.785790 0.250000 F\n0.618710 0.288021 0.250000 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"Zr",
"F"
],
"chemical_system": "F-Li-Zr",
"density": 3.2932261501549545,
"density_atomic": 0.09514505546325314,
"volume": 546.5339186236894,
"volume_molar": 6.329431130896622,
"formula_full": "Li16 Zr4 F32",
"formula_reduced": "Li4ZrF8",
"formula_anonymous": "AB4C8",
"energy": -309.20292138,
"energy_per_atom": -5.946210026538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.41892138,
"band_gap": 5.8187,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.254000Z",
"spacegroup": 62
},
{
"id": "mp-1521559",
"created_at": "2022-09-04T14:41:25.876916Z",
"structure_string": "Na1 La1 Hf1 Sn1 O6\n1.0\n0.000000 -4.089214 -4.089214\n4.089214 0.000000 -4.089214\n4.089214 -4.089214 0.000000\nNa La Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749722 0.250278 0.250278 O\n0.250278 0.749722 0.749722 O\n0.749722 0.250278 0.749722 O\n0.250278 0.749722 0.250278 O\n0.749722 0.749722 0.250278 O\n0.250278 0.250278 0.749722 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Hf",
"Sn",
"O"
],
"chemical_system": "Hf-La-Na-O-Sn",
"density": 6.740067888166876,
"density_atomic": 0.07312240843903164,
"volume": 136.75698344014268,
"volume_molar": 8.235698041895283,
"formula_full": "Na1 La1 Hf1 Sn1 O6",
"formula_reduced": "NaLaHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.14838057,
"energy_per_atom": -8.014838057,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.02638057,
"band_gap": 2.6241000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.812000Z",
"spacegroup": 216
},
{
"id": "mp-1518052",
"created_at": "2022-09-04T14:41:27.280179Z",
"structure_string": "Ba4 Sr4 Ce4 Sn4 O24\n1.0\n8.561609 0.000000 0.000000\n0.000000 8.573004 0.000000\n0.000000 0.000000 8.574933\nBa Sr Ce Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.749965 0.747357 0.749520 Ce\n0.250035 0.252643 0.749520 Ce\n0.250035 0.747357 0.250480 Ce\n0.749965 0.252643 0.250480 Ce\n0.250246 0.252544 0.250474 Sn\n0.749754 0.747456 0.250474 Sn\n0.749754 0.252544 0.749526 Sn\n0.250246 0.747456 0.749526 Sn\n0.007287 0.228596 0.274571 O\n0.992713 0.771404 0.274571 O\n0.992713 0.228596 0.725429 O\n0.007287 0.771404 0.725429 O\n0.272033 0.008494 0.226553 O\n0.272033 0.991506 0.773447 O\n0.727967 0.991506 0.226553 O\n0.727967 0.008494 0.773447 O\n0.218998 0.282814 0.008194 O\n0.781002 0.282814 0.991806 O\n0.218998 0.717186 0.991806 O\n0.781002 0.717186 0.008194 O\n0.491448 0.286071 0.217198 O\n0.508552 0.713929 0.217198 O\n0.508552 0.286071 0.782802 O\n0.491448 0.713929 0.782802 O\n0.217581 0.492483 0.286142 O\n0.217581 0.507517 0.713858 O\n0.782419 0.507517 0.286142 O\n0.782419 0.492483 0.713858 O\n0.286030 0.220874 0.491788 O\n0.713970 0.220874 0.508212 O\n0.286030 0.779126 0.508212 O\n0.713970 0.779126 0.491788 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Sn",
"O"
],
"chemical_system": "Ba-Ce-O-Sn-Sr",
"density": 6.118503694667112,
"density_atomic": 0.06355369997553988,
"volume": 629.3890051310141,
"volume_molar": 9.475672954238323,
"formula_full": "Ba4 Sr4 Ce4 Sn4 O24",
"formula_reduced": "BaSrCeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -297.40756549,
"energy_per_atom": -7.435189137250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.91956549,
"band_gap": 2.1779999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.722000Z",
"spacegroup": 16
},
{
"id": "mp-1235552",
"created_at": "2022-09-04T14:41:26.714015Z",
"structure_string": "Sr1 Li1 Al1 O3\n1.0\n3.651377 0.593542 -0.055868\n0.544048 5.145309 0.544048\n-0.055868 0.593542 3.651377\nSr Li Al O\n1 1 1 3\ndirect\n0.916969 0.918827 0.916969 Sr\n0.179080 0.329443 0.179080 Li\n0.553169 0.571829 0.553169 Al\n0.595539 0.493536 0.083134 O\n0.405444 0.942831 0.405444 O\n0.083134 0.493536 0.595539 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Al",
"O"
],
"chemical_system": "Al-Li-O-Sr",
"density": 4.253359718902229,
"density_atomic": 0.09064841105627347,
"volume": 66.18979781427466,
"volume_molar": 6.643404655225039,
"formula_full": "Sr1 Li1 Al1 O3",
"formula_reduced": "SrLiAlO3",
"formula_anonymous": "ABCD3",
"energy": -39.85406313,
"energy_per_atom": -6.642343855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.79306313,
"band_gap": 3.0271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.552000Z",
"spacegroup": 8
},
{
"id": "mp-7812",
"created_at": "2022-09-04T14:41:26.178266Z",
"structure_string": "Ge4 O8\n1.0\n5.087272 0.000000 0.000000\n0.000000 5.087272 0.000000\n0.000000 0.000000 7.291550\nGe O\n4 8\ndirect\n0.681211 0.681211 0.500000 Ge\n0.818789 0.181211 0.750000 Ge\n0.181211 0.818789 0.250000 Ge\n0.318789 0.318789 0.000000 Ge\n0.843320 0.772049 0.295871 O\n0.156680 0.227951 0.795871 O\n0.772049 0.843320 0.704129 O\n0.272049 0.656680 0.045871 O\n0.227951 0.156680 0.204129 O\n0.343320 0.727951 0.454129 O\n0.656680 0.272049 0.954129 O\n0.727951 0.343320 0.545871 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ge",
"O"
],
"chemical_system": "Ge-O",
"density": 3.68308773176659,
"density_atomic": 0.06359038738916871,
"volume": 188.7077668918864,
"volume_molar": 9.470206122735064,
"formula_full": "Ge4 O8",
"formula_reduced": "GeO2",
"formula_anonymous": "AB2",
"energy": -82.99360646999999,
"energy_per_atom": -6.916133872499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.49760647,
"band_gap": 3.2779,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.704000Z",
"spacegroup": 92
},
{
"id": "mp-9370",
"created_at": "2022-09-04T14:41:19.924886Z",
"structure_string": "Rb1 Lu1 S2\n1.0\n7.749322 -1.998642 0.000000\n7.749322 1.998642 0.000000\n7.233848 0.000000 3.423156\nRb Lu S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Lu\n0.770551 0.770551 0.770551 S\n0.229449 0.229449 0.229449 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Lu",
"S"
],
"chemical_system": "Lu-Rb-S",
"density": 5.0827074279683,
"density_atomic": 0.03772285791151771,
"volume": 106.03650469384777,
"volume_molar": 15.9641689241188,
"formula_full": "Rb1 Lu1 S2",
"formula_reduced": "RbLuS2",
"formula_anonymous": "ABC2",
"energy": -22.11834251,
"energy_per_atom": -5.5295856275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.11234251,
"band_gap": 2.3998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.039000Z",
"spacegroup": 166
},
{
"id": "mp-561437",
"created_at": "2022-09-04T14:40:03.444665Z",
"structure_string": "Al8 Ge4 O16 F8\n1.0\n4.817930 0.000000 0.000000\n0.000000 8.631714 0.000000\n0.000000 0.000000 9.087404\nAl Ge O F\n8 4 16 8\ndirect\n0.593638 0.082194 0.868970 Al\n0.093638 0.917806 0.631030 Al\n0.406362 0.582194 0.131030 Al\n0.406362 0.917806 0.131030 Al\n0.906362 0.417806 0.368970 Al\n0.093638 0.582194 0.631030 Al\n0.906362 0.082194 0.368970 Al\n0.593638 0.417806 0.868970 Al\n0.399329 0.250000 0.559989 Ge\n0.600671 0.750000 0.440011 Ge\n0.899329 0.750000 0.940011 Ge\n0.100671 0.250000 0.059989 Ge\n0.204113 0.084059 0.509124 O\n0.458718 0.250000 0.753771 O\n0.795887 0.915941 0.490876 O\n0.780343 0.250000 0.964564 O\n0.541282 0.750000 0.246229 O\n0.204113 0.415941 0.509124 O\n0.295887 0.084059 0.009124 O\n0.958718 0.750000 0.746229 O\n0.295887 0.415941 0.009124 O\n0.219657 0.750000 0.035436 O\n0.704113 0.915941 0.990876 O\n0.280343 0.750000 0.535436 O\n0.719657 0.250000 0.464564 O\n0.704113 0.584059 0.990876 O\n0.795887 0.584059 0.490876 O\n0.041282 0.250000 0.253771 O\n0.104316 0.947464 0.250823 F\n0.104316 0.552536 0.250823 F\n0.395684 0.552536 0.750823 F\n0.604316 0.052536 0.249177 F\n0.895684 0.052536 0.749177 F\n0.395684 0.947464 0.750823 F\n0.604316 0.447464 0.249177 F\n0.895684 0.447464 0.749177 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Al",
"Ge",
"O",
"F"
],
"chemical_system": "Al-F-Ge-O",
"density": 4.0177524094881445,
"density_atomic": 0.09525880669587293,
"volume": 377.91781409707386,
"volume_molar": 6.321872978344698,
"formula_full": "Al8 Ge4 O16 F8",
"formula_reduced": "Al2Ge(O2F)2",
"formula_anonymous": "AB2C2D4",
"energy": -257.12607087,
"energy_per_atom": -7.1423908575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.43807087,
"band_gap": 4.0658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.197000Z",
"spacegroup": 62
},
{
"id": "mp-1208884",
"created_at": "2022-09-04T14:40:21.152906Z",
"structure_string": "Sm4 Be4 Si2 O14\n1.0\n7.443933 0.000000 0.000000\n0.000000 7.443933 0.000000\n0.000000 0.000000 4.860745\nSm Be Si O\n4 4 2 14\ndirect\n0.160331 0.339669 0.508578 Sm\n0.839669 0.660331 0.508578 Sm\n0.660331 0.160331 0.491422 Sm\n0.339669 0.839669 0.491422 Sm\n0.634915 0.865085 0.961188 Be\n0.365085 0.134915 0.961188 Be\n0.134915 0.634915 0.038812 Be\n0.865085 0.365085 0.038812 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.178582 O\n0.500000 0.000000 0.821418 O\n0.640289 0.859711 0.287388 O\n0.359711 0.140289 0.287388 O\n0.140289 0.640289 0.712612 O\n0.859711 0.359711 0.712612 O\n0.077540 0.835464 0.194111 O\n0.922460 0.164536 0.194111 O\n0.164536 0.077540 0.805889 O\n0.422460 0.335464 0.805889 O\n0.835464 0.922460 0.805889 O\n0.577540 0.664536 0.805889 O\n0.335464 0.577540 0.194111 O\n0.664536 0.422460 0.194111 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sm",
"Be",
"Si",
"O"
],
"chemical_system": "Be-O-Si-Sm",
"density": 5.657428131937498,
"density_atomic": 0.08910529092431568,
"volume": 269.3442751944454,
"volume_molar": 6.758454742171361,
"formula_full": "Sm4 Be4 Si2 O14",
"formula_reduced": "Sm2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -199.1282299,
"energy_per_atom": -8.297009579166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.5102299,
"band_gap": 5.1019,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.899000Z",
"spacegroup": 113
},
{
"id": "mp-556603",
"created_at": "2022-09-04T14:40:03.829954Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.576939 0.000000 0.000000\n0.000000 6.799759 0.000000\n0.000000 0.000000 6.799757\nFe W Cl O\n2 2 2 8\ndirect\n0.727782 0.750000 0.750000 Fe\n0.272248 0.250000 0.249999 Fe\n0.999997 0.250000 0.750000 W\n0.999997 0.750000 0.250000 W\n0.325632 0.750000 0.750000 Cl\n0.674362 0.250000 0.250000 Cl\n0.189785 0.250000 0.533667 O\n0.189785 0.966333 0.250000 O\n0.810210 0.033673 0.750000 O\n0.810210 0.466327 0.750000 O\n0.810210 0.750000 0.466328 O\n0.189785 0.533667 0.250000 O\n0.189785 0.250000 0.966333 O\n0.810210 0.750000 0.033673 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Fe",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-W",
"density": 4.36786962541249,
"density_atomic": 0.054293173586780014,
"volume": 257.8593048649655,
"volume_molar": 11.09189307266125,
"formula_full": "Fe2 W2 Cl2 O8",
"formula_reduced": "FeWClO4",
"formula_anonymous": "ABCD4",
"energy": -111.58678643,
"energy_per_atom": -7.970484745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.47478643,
"band_gap": 1.9249,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.037000Z",
"spacegroup": 129
}
]
}