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=-nelements&page=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=49",
"results": [
{
"id": "mp-764931",
"created_at": "2022-09-04T14:39:23.387276Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.417476 0.000000 0.021592\n0.000000 6.100445 0.000000\n0.029809 0.000000 14.315625\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.996023 0.499501 0.667157 Li\n0.999522 0.000838 0.999121 Li\n0.999522 0.499162 0.999121 Li\n0.997078 0.998697 0.333818 Li\n0.997078 0.501303 0.333818 Li\n0.996023 0.000499 0.667157 Li\n0.503066 0.999812 0.500472 Li\n0.503066 0.500188 0.500472 Li\n0.501458 0.999894 0.165454 Li\n0.501458 0.500106 0.165454 Li\n0.503192 0.999712 0.833705 Li\n0.503192 0.500288 0.833705 Li\n0.218474 0.750000 0.159275 Mn\n0.219209 0.750000 0.494028 Mn\n0.281903 0.250000 0.660648 Mn\n0.281327 0.250000 0.326384 Mn\n0.217330 0.750000 0.826655 Fe\n0.282735 0.250000 0.990681 Fe\n0.718887 0.750000 0.008449 Fe\n0.719327 0.750000 0.342027 Fe\n0.722770 0.750000 0.671274 Co\n0.780861 0.250000 0.839427 Co\n0.776997 0.250000 0.504828 Co\n0.780975 0.250000 0.172335 Co\n0.093072 0.250000 0.807463 P\n0.092829 0.250000 0.137747 P\n0.090025 0.250000 0.472912 P\n0.409126 0.750000 0.305392 P\n0.408757 0.750000 0.640079 P\n0.405456 0.750000 0.971712 P\n0.598101 0.250000 0.360539 P\n0.595490 0.250000 0.026772 P\n0.599248 0.250000 0.694797 P\n0.901936 0.750000 0.860321 P\n0.902350 0.750000 0.194460 P\n0.901785 0.750000 0.528155 P\n0.040511 0.750000 0.235789 O\n0.039940 0.750000 0.569283 O\n0.040821 0.750000 0.900723 O\n0.095563 0.250000 0.580319 O\n0.097524 0.250000 0.914632 O\n0.097168 0.250000 0.245319 O\n0.163461 0.048497 0.092453 O\n0.163461 0.451503 0.092453 O\n0.160224 0.048014 0.427489 O\n0.160224 0.451986 0.427489 O\n0.163956 0.046977 0.762868 O\n0.163956 0.453023 0.762868 O\n0.339706 0.547947 0.594155 O\n0.339706 0.952053 0.594155 O\n0.339156 0.547623 0.260862 O\n0.339156 0.952377 0.260862 O\n0.334288 0.547204 0.927731 O\n0.334288 0.952796 0.927731 O\n0.404531 0.750000 0.412992 O\n0.402813 0.750000 0.079135 O\n0.401821 0.750000 0.747376 O\n0.460378 0.250000 0.403030 O\n0.456500 0.250000 0.067207 O\n0.460285 0.250000 0.735260 O\n0.547556 0.750000 0.264318 O\n0.543664 0.750000 0.930319 O\n0.548885 0.750000 0.600241 O\n0.600768 0.250000 0.253121 O\n0.600033 0.250000 0.919372 O\n0.602376 0.250000 0.586512 O\n0.665864 0.047670 0.072042 O\n0.669139 0.047735 0.405598 O\n0.668300 0.046803 0.739973 O\n0.668300 0.453197 0.739973 O\n0.665864 0.452330 0.072042 O\n0.669139 0.452265 0.405598 O\n0.832263 0.545442 0.904725 O\n0.832263 0.954558 0.904725 O\n0.832511 0.545272 0.238926 O\n0.831288 0.546742 0.573428 O\n0.832511 0.954728 0.238926 O\n0.831288 0.953258 0.573428 O\n0.899225 0.750000 0.752371 O\n0.901126 0.750000 0.420617 O\n0.900279 0.750000 0.086865 O\n0.954486 0.250000 0.767170 O\n0.953286 0.250000 0.098441 O\n0.950500 0.250000 0.433279 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.471238987237175,
"density_atomic": 0.09233084759181809,
"volume": 909.77178473821,
"volume_molar": 6.5223496990118095,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.82381948,
"energy_per_atom": -7.54552166047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.59981948,
"band_gap": 2.0595000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9999991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.727000Z",
"spacegroup": 6
},
{
"id": "mp-1199632",
"created_at": "2022-09-04T14:45:19.749731Z",
"structure_string": "U4 H24 C4 S6 N4 O32\n1.0\n8.763471 0.000000 0.000000\n0.027792 9.959925 0.000000\n1.027956 0.031472 9.932856\nU H C S N O\n4 24 4 6 4 32\ndirect\n0.496967 0.865568 0.474655 U\n0.737350 0.367688 0.340888 U\n0.494071 0.258547 0.859419 U\n0.736363 0.749463 0.947894 U\n0.108733 0.378875 0.556702 H\n0.941046 0.452087 0.614542 H\n0.050283 0.383086 0.723169 H\n0.215226 0.499927 0.011052 H\n0.255686 0.663713 0.026835 H\n0.080339 0.608427 0.077987 H\n0.031954 0.144870 0.016938 H\n0.957018 0.005566 0.088455 H\n0.128758 0.998744 0.999311 H\n0.965329 0.903187 0.513240 H\n0.003307 0.866678 0.671038 H\n0.139940 0.931321 0.559426 H\n0.255292 0.546957 0.661094 H\n0.079614 0.625559 0.727342 H\n0.134423 0.622386 0.548641 H\n0.190485 0.456103 0.243806 H\n0.204830 0.632541 0.278166 H\n0.367357 0.542360 0.201684 H\n0.248692 0.130298 0.159185 H\n0.152389 0.989757 0.241679 H\n0.066437 0.153610 0.255228 H\n0.991060 0.142012 0.558633 H\n0.054439 0.099825 0.719346 H\n0.860277 0.069149 0.687278 H\n0.136335 0.567370 0.643602 C\n0.242593 0.551377 0.208983 C\n0.137048 0.084987 0.189641 C\n0.979456 0.071304 0.643086 C\n0.383904 0.218485 0.518875 S\n0.386044 0.904538 0.836843 S\n0.840064 0.719785 0.291882 S\n0.621062 0.561144 0.657498 S\n0.849444 0.397528 0.980497 S\n0.619907 0.059628 0.155897 S\n0.053976 0.437192 0.633821 N\n0.195300 0.583124 0.072459 N\n0.058843 0.057130 0.065930 N\n0.024767 0.934547 0.592756 N\n0.723259 0.468387 0.571688 O\n0.880136 0.390610 0.125136 O\n0.868146 0.579708 0.337967 O\n0.547774 0.243458 0.466260 O\n0.720824 0.158344 0.214975 O\n0.903470 0.291333 0.403591 O\n0.579343 0.451214 0.275396 O\n0.875493 0.722874 0.140698 O\n0.878307 0.538854 0.931576 O\n0.720279 0.651950 0.729373 O\n0.673211 0.751649 0.323457 O\n0.939618 0.814081 0.352226 O\n0.519638 0.482205 0.756916 O\n0.525697 0.641664 0.572594 O\n0.662692 0.935026 0.540637 O\n0.518980 0.991638 0.263392 O\n0.322786 0.798879 0.418116 O\n0.357998 0.069713 0.513343 O\n0.359284 0.859704 0.698519 O\n0.280248 0.836003 0.937859 O\n0.356775 0.052583 0.847784 O\n0.551282 0.879203 0.855613 O\n0.684565 0.365404 0.971199 O\n0.954427 0.305864 0.901083 O\n0.574023 0.663505 0.032729 O\n0.904609 0.829801 0.860547 O\n0.326789 0.333408 0.953980 O\n0.653638 0.184143 0.759516 O\n0.362110 0.261545 0.663554 O\n0.522053 0.127361 0.063169 O\n0.722847 0.959578 0.079529 O\n0.274361 0.289849 0.444185 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U",
"density": 3.418371818080262,
"density_atomic": 0.08535429083631127,
"volume": 866.97457473947,
"volume_molar": 7.055463411381391,
"formula_full": "U4 H24 C4 S6 N4 O32",
"formula_reduced": "U2H12C2S3(NO8)2",
"formula_anonymous": "A2B2C2D3E12F16",
"energy": -501.39586362,
"energy_per_atom": -6.7756197786486485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.96786362,
"band_gap": 1.9032,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.585000Z",
"spacegroup": 1
},
{
"id": "mp-1199306",
"created_at": "2022-09-04T14:39:23.722298Z",
"structure_string": "Co4 H64 C16 S16 N32 Cl8\n1.0\n13.579297 0.000000 0.000000\n0.000000 13.579297 0.000000\n0.000000 0.000000 9.463172\nCo H C S N Cl\n4 64 16 16 32 8\ndirect\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.750000 Co\n0.400715 0.903275 0.298306 H\n0.599285 0.096725 0.298306 H\n0.596725 0.900715 0.798306 H\n0.403275 0.099285 0.798306 H\n0.099285 0.596725 0.201694 H\n0.900715 0.403275 0.201694 H\n0.903275 0.599285 0.701694 H\n0.096725 0.400715 0.701694 H\n0.328702 0.852658 0.162324 H\n0.671298 0.147342 0.162324 H\n0.647342 0.828702 0.662324 H\n0.352658 0.171298 0.662324 H\n0.171298 0.647342 0.337676 H\n0.828702 0.352658 0.337676 H\n0.852658 0.671298 0.837676 H\n0.147342 0.328702 0.837676 H\n0.250733 0.951752 0.003873 H\n0.749267 0.048248 0.003873 H\n0.548248 0.750733 0.503873 H\n0.451752 0.249267 0.503873 H\n0.249267 0.548248 0.496127 H\n0.750733 0.451752 0.496127 H\n0.951752 0.749267 0.996127 H\n0.048248 0.250733 0.996127 H\n0.250660 0.080502 0.026259 H\n0.749340 0.919498 0.026259 H\n0.419498 0.750660 0.526259 H\n0.580502 0.249340 0.526259 H\n0.249340 0.419498 0.473741 H\n0.750660 0.580502 0.473741 H\n0.080502 0.749340 0.973741 H\n0.919498 0.250660 0.973741 H\n0.914543 0.059933 0.254112 H\n0.085457 0.940067 0.254112 H\n0.440067 0.414543 0.754112 H\n0.559933 0.585457 0.754112 H\n0.585457 0.440067 0.245888 H\n0.414543 0.559933 0.245888 H\n0.059933 0.085457 0.745888 H\n0.940067 0.914543 0.745888 H\n0.857324 0.138028 0.376957 H\n0.142676 0.861972 0.376957 H\n0.361972 0.357324 0.876957 H\n0.638028 0.642676 0.876957 H\n0.642676 0.361972 0.123043 H\n0.357324 0.638028 0.123043 H\n0.138028 0.142676 0.623043 H\n0.861972 0.857324 0.623043 H\n0.946016 0.253955 0.502550 H\n0.053984 0.746045 0.502550 H\n0.246045 0.446016 0.002550 H\n0.753955 0.553984 0.002550 H\n0.553984 0.246045 0.997450 H\n0.446016 0.753955 0.997450 H\n0.253955 0.053984 0.497450 H\n0.746045 0.946016 0.497450 H\n0.065041 0.282468 0.445370 H\n0.934959 0.717532 0.445370 H\n0.217532 0.565041 0.945370 H\n0.782468 0.434959 0.945370 H\n0.434959 0.217532 0.054630 H\n0.565041 0.782468 0.054630 H\n0.282468 0.934959 0.554630 H\n0.717532 0.065041 0.554630 H\n0.326496 0.003685 0.177018 C\n0.673504 0.996315 0.177018 C\n0.496315 0.826496 0.677018 C\n0.503685 0.173504 0.677018 C\n0.173504 0.496315 0.322982 C\n0.826496 0.503685 0.322982 C\n0.003685 0.673504 0.822982 C\n0.996315 0.326496 0.822982 C\n0.002615 0.168620 0.338992 C\n0.997385 0.831380 0.338992 C\n0.331380 0.502615 0.838992 C\n0.668620 0.497385 0.838992 C\n0.497385 0.331380 0.161008 C\n0.502615 0.668620 0.161008 C\n0.168620 0.997385 0.661008 C\n0.831380 0.002615 0.661008 C\n0.361271 0.104430 0.275434 S\n0.638729 0.895570 0.275434 S\n0.395570 0.861271 0.775434 S\n0.604430 0.138729 0.775434 S\n0.138729 0.395570 0.224566 S\n0.861271 0.604430 0.224566 S\n0.104430 0.638729 0.724566 S\n0.895570 0.361271 0.724566 S\n0.102393 0.142666 0.233309 S\n0.897607 0.857334 0.233309 S\n0.357334 0.602393 0.733309 S\n0.642666 0.397607 0.733309 S\n0.397607 0.357334 0.266691 S\n0.602393 0.642666 0.266691 S\n0.142666 0.897607 0.766691 S\n0.857334 0.102393 0.766691 S\n0.353257 0.912864 0.217079 N\n0.646743 0.087136 0.217079 N\n0.587136 0.853257 0.717079 N\n0.412864 0.146743 0.717079 N\n0.146743 0.587136 0.282921 N\n0.853257 0.412864 0.282921 N\n0.912864 0.646743 0.782921 N\n0.087136 0.353257 0.782921 N\n0.271471 0.012167 0.060340 N\n0.728529 0.987833 0.060340 N\n0.487833 0.771471 0.560340 N\n0.512167 0.228529 0.560340 N\n0.228529 0.487833 0.439660 N\n0.771471 0.512167 0.439660 N\n0.012167 0.728529 0.939660 N\n0.987833 0.271471 0.939660 N\n0.919098 0.117184 0.322973 N\n0.080902 0.882816 0.322973 N\n0.382816 0.419098 0.822973 N\n0.617184 0.580902 0.822973 N\n0.580902 0.382816 0.177027 N\n0.419098 0.617184 0.177027 N\n0.117184 0.080902 0.677027 N\n0.882816 0.919098 0.677027 N\n0.004367 0.239150 0.437621 N\n0.995633 0.760850 0.437621 N\n0.260850 0.504367 0.937621 N\n0.739150 0.495633 0.937621 N\n0.495633 0.260850 0.062379 N\n0.504367 0.739150 0.062379 N\n0.239150 0.995633 0.562379 N\n0.760850 0.004367 0.562379 N\n0.251115 0.241098 0.981434 Cl\n0.748885 0.758902 0.981434 Cl\n0.258902 0.751115 0.481434 Cl\n0.741098 0.248885 0.481434 Cl\n0.248885 0.258902 0.518566 Cl\n0.751115 0.741098 0.518566 Cl\n0.241098 0.748885 0.018566 Cl\n0.758902 0.251115 0.018566 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Co-H-N-S",
"density": 1.6532184534187597,
"density_atomic": 0.0802299880809859,
"volume": 1744.9834326122664,
"volume_molar": 7.506097039327888,
"formula_full": "Co4 H64 C16 S16 N32 Cl8",
"formula_reduced": "CoH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -802.74347311,
"energy_per_atom": -5.733881950785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -778.23147311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3769856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.313000Z",
"spacegroup": 86
},
{
"id": "mp-1236071",
"created_at": "2022-09-04T14:39:23.733883Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-5.038769 -3.098417 2.347993\n5.044137 -3.103940 -2.351259\n4.544431 -3.101065 5.757210\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.467929 0.030269 0.500036 Rb\n0.125637 0.824017 0.045887 Li\n0.050657 0.346371 0.004124 Cu\n0.648971 0.946337 0.003724 Cu\n0.721215 0.495984 0.784552 H\n0.258556 0.522850 0.219103 H\n0.593277 0.418504 0.986828 H\n0.088205 0.222803 0.688600 S\n0.879036 0.808932 0.311896 S\n0.797083 0.058468 0.747198 O\n0.195075 0.454634 0.747635 O\n0.160736 0.993571 0.231735 O\n0.772451 0.605765 0.233355 O\n0.694793 0.388375 0.918823 O\n0.287310 0.628535 0.083943 O\n0.170453 0.041048 0.786968 O\n0.776214 0.996847 0.226341 O\n0.172521 0.341881 0.485630 O\n0.798531 0.689539 0.514289 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.0117612532931055,
"density_atomic": 0.07715410695171203,
"volume": 246.26038393382498,
"volume_molar": 7.805340503479667,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.07664092,
"energy_per_atom": -5.793507416842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.20664092,
"band_gap": 0.504,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.407000Z",
"spacegroup": 8
},
{
"id": "mp-1201380",
"created_at": "2022-09-04T14:39:23.826113Z",
"structure_string": "V1 H17 C4 S4 O20 F12\n1.0\n-8.998880 0.000000 0.000000\n-0.345169 -9.013190 0.000000\n2.298228 3.278488 9.095860\nV H C S O F\n1 17 4 4 20 12\ndirect\n0.000000 0.000000 0.000000 V\n0.185999 0.245789 0.186428 H\n0.814001 0.754211 0.813572 H\n0.986830 0.684701 0.840744 H\n0.013170 0.315299 0.159256 H\n0.176807 0.112461 0.865275 H\n0.823193 0.887539 0.134725 H\n0.765973 0.063150 0.146947 H\n0.234027 0.936850 0.853053 H\n0.876876 0.175489 0.833781 H\n0.123124 0.824511 0.166219 H\n0.735854 0.060672 0.833655 H\n0.264146 0.939328 0.166345 H\n0.500000 0.500000 0.000000 H\n0.524660 0.715667 0.109002 H\n0.475340 0.284333 0.890998 H\n0.648541 0.347607 0.980757 H\n0.351459 0.652393 0.019243 H\n0.426732 0.785906 0.546041 C\n0.573268 0.214094 0.453959 C\n0.076485 0.297161 0.576566 C\n0.923515 0.702839 0.423434 C\n0.491825 0.156332 0.251579 S\n0.508175 0.843668 0.748421 S\n0.085816 0.363008 0.778837 S\n0.914184 0.636992 0.221163 S\n0.926304 0.781079 0.854994 O\n0.073696 0.218921 0.145006 O\n0.155629 0.014074 0.884221 O\n0.844371 0.985926 0.115779 O\n0.844254 0.104360 0.881051 O\n0.155746 0.895640 0.118949 O\n0.630800 0.735555 0.763847 O\n0.369200 0.264445 0.236153 O\n0.560662 0.009482 0.790848 O\n0.439338 0.990518 0.209152 O\n0.935458 0.314087 0.786135 O\n0.064542 0.685913 0.213865 O\n0.379071 0.821599 0.806006 O\n0.620929 0.178401 0.193994 O\n0.883820 0.466648 0.168537 O\n0.116180 0.533352 0.831463 O\n0.786478 0.722667 0.164060 O\n0.213522 0.277333 0.835940 O\n0.539756 0.366353 0.973669 O\n0.460244 0.633647 0.026331 O\n0.696869 0.128773 0.480356 F\n0.303131 0.871227 0.519644 F\n0.616053 0.368659 0.510014 F\n0.383947 0.631341 0.489986 F\n0.469141 0.186361 0.522737 F\n0.530859 0.813639 0.477263 F\n0.951123 0.351124 0.506409 F\n0.048877 0.648876 0.493591 F\n0.069444 0.137881 0.521492 F\n0.930556 0.862119 0.478508 F\n0.798137 0.648463 0.447841 F\n0.201863 0.351537 0.552159 F\n",
"nsites": 58,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-V",
"density": 1.7834230459870721,
"density_atomic": 0.07861713981119114,
"volume": 737.7526089004793,
"volume_molar": 7.660086304923992,
"formula_full": "V1 H17 C4 S4 O20 F12",
"formula_reduced": "VH17C4S4(O5F3)4",
"formula_anonymous": "AB4C4D12E17F20",
"energy": -335.32793076,
"energy_per_atom": -5.781516047586207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.34393076,
"band_gap": 2.8314,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9979098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.299000Z",
"spacegroup": 2
},
{
"id": "mp-1235990",
"created_at": "2022-09-04T14:39:23.851879Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.478581 3.227325 -1.959021\n4.478416 -3.226965 -1.958781\n0.165564 0.000304 -8.032258\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.506013 0.506033 0.489258 K\n0.849688 0.849659 0.667636 Li\n0.012774 0.506226 0.984561 Ni\n0.506215 0.012764 0.984564 Ni\n0.595835 0.595722 0.867838 H\n0.263169 0.263183 0.273932 H\n0.428266 0.428320 0.120131 H\n0.931501 0.931483 0.243176 Se\n0.089345 0.089413 0.732549 Se\n0.808822 0.808792 0.460480 O\n0.208113 0.208158 0.508568 O\n0.253026 0.823548 0.198518 O\n0.823577 0.253013 0.198535 O\n0.756619 0.176213 0.751822 O\n0.176195 0.756662 0.751820 O\n0.683135 0.683106 0.896330 O\n0.322654 0.322655 0.136583 O\n0.825380 0.825373 0.120064 O\n0.247912 0.247918 0.844633 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Li",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-Ni-O-Se",
"density": 3.49571189558636,
"density_atomic": 0.08257875873148177,
"volume": 230.08338090648206,
"volume_molar": 7.292602665029111,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -106.64981757,
"energy_per_atom": -5.613148293157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.69781757,
"band_gap": 0.1348000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9914502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.263000Z",
"spacegroup": 8
},
{
"id": "mp-720519",
"created_at": "2022-09-04T14:45:19.439036Z",
"structure_string": "K2 Cd4 H16 C20 N30 O8\n1.0\n11.525154 0.000000 0.000000\n-1.269709 11.542187 0.000000\n-5.192218 -5.646749 8.726245\nK Cd H C N O\n2 4 16 20 30 8\ndirect\n0.499993 0.001694 0.503391 K\n0.003095 0.499963 0.501931 K\n0.257899 0.759646 0.995675 Cd\n0.756857 0.253240 0.992504 Cd\n0.241544 0.242095 0.505751 Cd\n0.746106 0.749520 0.512630 Cd\n0.320529 0.190365 0.938885 H\n0.291296 0.518490 0.000305 H\n0.518353 0.274911 0.994378 H\n0.380865 0.468784 0.823568 H\n0.481053 0.479568 0.765462 H\n0.659953 0.577309 0.755708 H\n0.178417 0.419943 0.071960 H\n0.423647 0.189205 0.083948 H\n0.647093 0.574261 0.201968 H\n0.447320 0.617637 0.092082 H\n0.627015 0.424148 0.079180 H\n0.692043 0.713069 0.219247 H\n0.851890 0.943439 0.293375 H\n0.941885 0.852012 0.293575 H\n0.675781 0.764550 0.042152 H\n0.767879 0.677423 0.045781 H\n0.029319 0.162645 0.000098 C\n0.227712 0.010738 0.605167 C\n0.013188 0.230252 0.609918 C\n0.770134 0.378925 0.782582 C\n0.378912 0.769641 0.784329 C\n0.859211 0.073057 0.598994 C\n0.069609 0.856242 0.594594 C\n0.524953 0.927194 0.787012 C\n0.928426 0.525213 0.788221 C\n0.841168 0.841277 0.872515 C\n0.260835 0.475606 0.401706 C\n0.475414 0.261037 0.400087 C\n0.406681 0.622630 0.393308 C\n0.620256 0.404185 0.388114 C\n0.160489 0.028548 0.999740 C\n0.138894 0.736188 0.211012 C\n0.737979 0.139142 0.213304 C\n0.983925 0.594821 0.215069 C\n0.593951 0.983880 0.214179 C\n0.975853 0.975955 0.134722 C\n0.133979 0.133550 0.998145 N\n0.582823 0.030421 0.805484 N\n0.034672 0.579716 0.808431 N\n0.194979 0.937335 0.001184 N\n0.937534 0.196722 0.001786 N\n0.279019 0.075028 0.572437 N\n0.076006 0.280542 0.575103 N\n0.724033 0.294274 0.797418 N\n0.296373 0.721137 0.801075 N\n0.067708 0.067869 0.257985 N\n0.806985 0.473703 0.760954 N\n0.468930 0.808365 0.758903 N\n0.218947 0.417004 0.445328 N\n0.420842 0.223582 0.449629 N\n0.188022 0.948393 0.657529 N\n0.951727 0.191614 0.663710 N\n0.806708 0.805393 0.746634 N\n0.290051 0.531652 0.338225 N\n0.527544 0.287919 0.331745 N\n0.042475 0.709924 0.235104 N\n0.710562 0.041897 0.235434 N\n0.505104 0.705473 0.427161 N\n0.703289 0.503001 0.423395 N\n0.772460 0.970564 0.551919 N\n0.967644 0.769974 0.550421 N\n0.225912 0.772314 0.192901 N\n0.775546 0.226920 0.197486 N\n0.920038 0.497102 0.200640 N\n0.494873 0.920877 0.199257 N\n0.869842 0.870018 0.005310 N\n0.582081 0.333745 0.985935 O\n0.353768 0.580338 0.998119 O\n0.410169 0.413633 0.758000 O\n0.561953 0.566369 0.718999 O\n0.410002 0.182184 0.991342 O\n0.642861 0.665207 0.247669 O\n0.912040 0.912447 0.354873 O\n0.687475 0.686745 0.053008 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"K",
"Cd",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-H-K-N-O",
"density": 1.905962066500915,
"density_atomic": 0.06891721856710274,
"volume": 1160.8129530373642,
"volume_molar": 8.738223749027847,
"formula_full": "K2 Cd4 H16 C20 N30 O8",
"formula_reduced": "KCd2H8C10N15O4",
"formula_anonymous": "AB2C4D8E10F15",
"energy": -555.70140786,
"energy_per_atom": -6.94626759825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.37540786,
"band_gap": 0.0149000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.499000Z",
"spacegroup": 1
},
{
"id": "mp-1195176",
"created_at": "2022-09-04T14:39:28.133881Z",
"structure_string": "Ba8 Na2 Ga4 B16 Cl6 O36\n1.0\n12.277491 0.000000 0.000000\n0.000000 12.277491 0.000000\n0.000000 0.000000 6.958063\nBa Na Ga B Cl O\n8 2 4 16 6 36\ndirect\n0.721209 0.014641 0.667881 Ba\n0.278791 0.985359 0.667881 Ba\n0.778791 0.514641 0.167881 Ba\n0.221209 0.485359 0.167881 Ba\n0.985359 0.278791 0.667881 Ba\n0.014641 0.721209 0.667881 Ba\n0.514641 0.778791 0.167881 Ba\n0.485359 0.221209 0.167881 Ba\n0.000000 0.000000 0.000879 Na\n0.500000 0.500000 0.500879 Na\n0.700350 0.700350 0.673012 Ga\n0.299650 0.299650 0.673012 Ga\n0.799650 0.200350 0.173012 Ga\n0.200350 0.799650 0.173012 Ga\n0.765249 0.961874 0.209675 B\n0.234751 0.038126 0.209675 B\n0.734751 0.461874 0.709675 B\n0.265249 0.538126 0.709675 B\n0.038126 0.234751 0.209675 B\n0.961874 0.765249 0.209675 B\n0.461874 0.734751 0.709675 B\n0.538126 0.265249 0.709675 B\n0.763950 0.763950 0.297729 B\n0.236050 0.236050 0.297729 B\n0.736050 0.263950 0.797729 B\n0.263950 0.736050 0.797729 B\n0.815062 0.815062 0.973026 B\n0.184938 0.184938 0.973026 B\n0.684938 0.315062 0.473026 B\n0.315062 0.684938 0.473026 B\n0.500000 0.000000 0.939162 Cl\n0.000000 0.500000 0.439162 Cl\n0.000000 0.500000 0.939162 Cl\n0.500000 0.000000 0.439162 Cl\n0.000000 0.000000 0.611724 Cl\n0.500000 0.500000 0.111724 Cl\n0.800333 0.800333 0.768555 O\n0.199667 0.199667 0.768555 O\n0.699667 0.300333 0.268555 O\n0.300333 0.699667 0.268555 O\n0.797298 0.935220 0.024169 O\n0.202702 0.064780 0.024169 O\n0.702702 0.435220 0.524169 O\n0.297298 0.564780 0.524169 O\n0.064780 0.202702 0.024169 O\n0.935220 0.797298 0.024169 O\n0.435220 0.702702 0.524169 O\n0.564780 0.297298 0.524169 O\n0.692958 0.692958 0.406989 O\n0.307042 0.307042 0.406989 O\n0.807042 0.192958 0.906989 O\n0.192958 0.807042 0.906989 O\n0.739630 0.881054 0.341736 O\n0.260370 0.118946 0.341736 O\n0.760370 0.381054 0.841736 O\n0.239630 0.618946 0.841736 O\n0.118946 0.260370 0.341736 O\n0.881054 0.739630 0.341736 O\n0.381054 0.760370 0.841736 O\n0.618946 0.239630 0.841736 O\n0.738994 0.566273 0.775459 O\n0.261006 0.433727 0.775459 O\n0.761006 0.066273 0.275459 O\n0.238994 0.933727 0.275459 O\n0.433727 0.261006 0.775459 O\n0.566273 0.738994 0.775459 O\n0.066273 0.761006 0.275459 O\n0.933727 0.238994 0.275459 O\n0.745204 0.745204 0.090837 O\n0.254796 0.254796 0.090837 O\n0.754796 0.245204 0.590837 O\n0.245204 0.754796 0.590837 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Ga",
"B",
"Cl",
"O"
],
"chemical_system": "B-Ba-Cl-Ga-Na-O",
"density": 3.7762348698646044,
"density_atomic": 0.06864752610480258,
"volume": 1048.8360482223245,
"volume_molar": 8.77255321744026,
"formula_full": "Ba8 Na2 Ga4 B16 Cl6 O36",
"formula_reduced": "Ba4NaGa2B8(ClO6)3",
"formula_anonymous": "AB2C3D4E8F18",
"energy": -536.40454917,
"energy_per_atom": -7.450063182916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.98854917,
"band_gap": 4.4547,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.119000Z",
"spacegroup": 102
},
{
"id": "mp-1195695",
"created_at": "2022-09-04T14:39:28.476551Z",
"structure_string": "H24 C8 I2 N2 O4 F4\n1.0\n7.654872 5.637537 0.000000\n-7.654872 5.637537 0.000000\n0.000000 0.206213 5.631793\nH C I N O F\n24 8 2 2 4 4\ndirect\n0.157703 0.581023 0.975470 H\n0.581023 0.157703 0.975470 H\n0.842297 0.418977 0.024530 H\n0.418977 0.842297 0.024530 H\n0.070928 0.661325 0.749713 H\n0.661325 0.070928 0.749713 H\n0.929072 0.338675 0.250287 H\n0.338675 0.929072 0.250287 H\n0.268192 0.692346 0.738310 H\n0.692346 0.268192 0.738310 H\n0.731808 0.307654 0.261690 H\n0.307654 0.731808 0.261690 H\n0.225336 0.038019 0.949951 H\n0.038019 0.225336 0.949951 H\n0.774664 0.961981 0.050049 H\n0.961981 0.774664 0.050049 H\n0.307307 0.954371 0.723631 H\n0.954371 0.307307 0.723631 H\n0.692693 0.045629 0.276369 H\n0.045629 0.692693 0.276369 H\n0.111061 0.924138 0.734797 H\n0.924138 0.111061 0.734797 H\n0.888939 0.075862 0.265203 H\n0.075862 0.888939 0.265203 H\n0.169924 0.675635 0.853332 C\n0.675635 0.169924 0.853332 C\n0.830076 0.324365 0.146668 C\n0.324365 0.830076 0.146668 C\n0.210010 0.941582 0.839418 C\n0.941582 0.210010 0.839418 C\n0.789990 0.058418 0.160582 C\n0.058418 0.789990 0.160582 C\n0.332185 0.332185 0.376320 I\n0.667815 0.667815 0.623680 I\n0.190818 0.809182 0.000000 N\n0.809182 0.190818 0.000000 N\n0.369545 0.369545 0.683605 O\n0.630455 0.630455 0.316395 O\n0.172429 0.172429 0.374703 O\n0.827571 0.827571 0.625297 O\n0.470762 0.201947 0.354981 F\n0.201947 0.470762 0.354981 F\n0.529238 0.798053 0.645019 F\n0.798053 0.529238 0.645019 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"H",
"C",
"I",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-I-N-O",
"density": 1.8518945158731488,
"density_atomic": 0.09052085738990322,
"volume": 486.07582018890383,
"volume_molar": 6.652765930022793,
"formula_full": "H24 C8 I2 N2 O4 F4",
"formula_reduced": "H12C4IN(OF)2",
"formula_anonymous": "ABC2D2E4F12",
"energy": -225.57931280000005,
"energy_per_atom": -5.126802563636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.2613128,
"band_gap": 4.6425,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.512000Z",
"spacegroup": 12
},
{
"id": "mp-1176585",
"created_at": "2022-09-04T14:39:28.581943Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.742650 0.000000 0.000000\n0.058487 8.916207 0.000000\n0.010363 0.199358 10.363924\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.749214 0.917209 0.120216 Na\n0.755335 0.918684 0.618062 Na\n0.997577 0.735023 0.377388 Na\n0.501018 0.735716 0.377228 Na\n0.995775 0.737846 0.874132 Na\n0.505440 0.736848 0.874624 Na\n0.495343 0.262648 0.123573 Na\n0.002599 0.262930 0.125217 Na\n0.499157 0.261330 0.625617 Na\n0.241680 0.083698 0.877088 Na\n0.027071 0.281527 0.613108 Li\n0.243388 0.095608 0.376210 Li\n0.247930 0.646033 0.109249 Fe\n0.251557 0.644013 0.615580 Fe\n0.754128 0.347663 0.392946 Fe\n0.752567 0.354530 0.884449 Fe\n0.748240 0.583619 0.146812 P\n0.757812 0.584551 0.647888 P\n0.251715 0.408457 0.357946 P\n0.246028 0.409764 0.850953 P\n0.248809 0.938383 0.144763 C\n0.240683 0.955577 0.624043 C\n0.750735 0.057345 0.364264 C\n0.750151 0.060766 0.864154 C\n0.748029 0.913030 0.354690 O\n0.748154 0.916439 0.853870 O\n0.247624 0.889917 0.026506 O\n0.249223 0.911559 0.505534 O\n0.246860 0.840153 0.239177 O\n0.252314 0.854489 0.718490 O\n0.933354 0.678903 0.106829 O\n0.562237 0.680570 0.108618 O\n0.936570 0.685609 0.609341 O\n0.568142 0.672138 0.604637 O\n0.749674 0.558122 0.296612 O\n0.249912 0.561152 0.426413 O\n0.753531 0.564333 0.798512 O\n0.252044 0.567905 0.911079 O\n0.746357 0.431085 0.079367 O\n0.243944 0.435517 0.208894 O\n0.773242 0.426600 0.587760 O\n0.230008 0.429311 0.699942 O\n0.439230 0.312317 0.392704 O\n0.072704 0.307815 0.401919 O\n0.434399 0.315761 0.884675 O\n0.067203 0.316948 0.901012 O\n0.756625 0.143903 0.261217 O\n0.753514 0.148188 0.762158 O\n0.748280 0.119737 0.476840 O\n0.749285 0.122157 0.977446 O\n0.251729 0.080495 0.169217 O\n0.221862 0.096085 0.651036 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8971829468148074,
"density_atomic": 0.08345807527891282,
"volume": 623.0673284306945,
"volume_molar": 7.215767605320755,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.81798995,
"energy_per_atom": -7.054192114423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.55798995,
"band_gap": 3.5469,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.604000Z",
"spacegroup": 1
},
{
"id": "mp-1228200",
"created_at": "2022-09-04T14:39:32.398730Z",
"structure_string": "Ba2 Y2 Fe1 Co2 Cu1 O10\n1.0\n-2.765438 2.765438 7.700574\n2.765438 -2.765438 7.700574\n2.765438 2.765438 -7.700574\nBa Y Fe Co Cu O\n2 2 1 2 1 10\ndirect\n0.003021 0.503021 0.500000 Ba\n0.503021 0.003021 0.500000 Ba\n0.250384 0.750384 0.500000 Y\n0.750384 0.250384 0.500000 Y\n0.373361 0.373361 0.000000 Fe\n0.132513 0.132513 0.000000 Co\n0.635583 0.635583 0.000000 Co\n0.864430 0.864430 0.000000 Cu\n0.496304 0.496304 0.000000 O\n0.000584 0.000584 0.000000 O\n0.587979 0.587979 0.493341 O\n0.094637 0.094637 0.506659 O\n0.587979 0.094637 0.000000 O\n0.094637 0.587979 0.000000 O\n0.407418 0.407418 0.502245 O\n0.905173 0.905173 0.497755 O\n0.407418 0.905173 0.000000 O\n0.905173 0.407418 0.000000 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Ba",
"Y",
"Fe",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Fe-O-Y",
"density": 5.989802574981677,
"density_atomic": 0.07641199924378139,
"volume": 235.5650968190691,
"volume_molar": 7.881145395485902,
"formula_full": "Ba2 Y2 Fe1 Co2 Cu1 O10",
"formula_reduced": "Ba2Y2FeCo2CuO10",
"formula_anonymous": "ABC2D2E2F10",
"energy": -136.46478088,
"energy_per_atom": -7.581376715555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.06278088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9374725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.197000Z",
"spacegroup": 107
},
{
"id": "mp-759083",
"created_at": "2022-09-04T14:45:20.062369Z",
"structure_string": "Li3 V1 Fe1 P2 H2 O10\n1.0\n-0.618746 -1.976889 4.937445\n5.443827 -0.011865 0.097735\n-2.080954 7.239829 0.021593\nLi V Fe P H O\n3 1 1 2 2 10\ndirect\n0.764799 0.405052 0.832809 Li\n0.206502 0.568339 0.192361 Li\n0.536362 0.865506 0.150343 Li\n0.009333 0.002348 0.506913 V\n0.996361 0.997970 0.993201 Fe\n0.673677 0.373231 0.227227 P\n0.322161 0.625089 0.764879 P\n0.332335 0.080316 0.355006 H\n0.656220 0.944099 0.652126 H\n0.838687 0.053543 0.712626 O\n0.745101 0.206144 0.368175 O\n0.311523 0.335973 0.656114 O\n0.375474 0.260961 0.093286 O\n0.862170 0.349249 0.106820 O\n0.140962 0.651692 0.893221 O\n0.619340 0.737642 0.913818 O\n0.690066 0.668158 0.333815 O\n0.255533 0.782290 0.619304 O\n0.167852 0.943638 0.284946 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 2.985424084090009,
"density_atomic": 0.09716336589778818,
"volume": 195.5469515124374,
"volume_molar": 6.1979540378778575,
"formula_full": "Li3 V1 Fe1 P2 H2 O10",
"formula_reduced": "Li3VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -133.39977606,
"energy_per_atom": -7.021040845263157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.57377606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0004818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.032000Z",
"spacegroup": 1
}
]
}