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=nsites&page=10414",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10412",
"results": [
{
"id": "mp-1197168",
"created_at": "2022-09-04T14:42:48.686916Z",
"structure_string": "Yb6 B24 Rh24\n1.0\n-7.476576 0.000000 0.000000\n0.000000 0.000000 -7.523693\n3.738288 -11.233948 0.000000\nYb B Rh\n6 24 24\ndirect\n0.917232 0.250000 0.834464 Yb\n0.417232 0.750000 0.834464 Yb\n0.082768 0.750000 0.165536 Yb\n0.582768 0.250000 0.165536 Yb\n0.250000 0.250000 0.500000 Yb\n0.750000 0.750000 0.500000 Yb\n0.223693 0.079650 0.720763 B\n0.997070 0.579650 0.720763 B\n0.502930 0.579650 0.279237 B\n0.276307 0.079650 0.279237 B\n0.776307 0.920350 0.279237 B\n0.002930 0.420350 0.279237 B\n0.497070 0.420350 0.720763 B\n0.723693 0.920350 0.720763 B\n0.304309 0.387769 0.942969 B\n0.138660 0.887769 0.942969 B\n0.361340 0.887769 0.057031 B\n0.195691 0.387769 0.057031 B\n0.695691 0.612231 0.057031 B\n0.861340 0.112231 0.057031 B\n0.638660 0.112231 0.942969 B\n0.804309 0.612231 0.942969 B\n0.844321 0.086316 0.393549 B\n0.049228 0.586316 0.393549 B\n0.450772 0.586316 0.606451 B\n0.655679 0.086316 0.606451 B\n0.155678 0.913684 0.606451 B\n0.950772 0.413684 0.606451 B\n0.549228 0.413684 0.393549 B\n0.344322 0.913684 0.393549 B\n0.339700 0.097521 0.915550 Rh\n0.075850 0.597521 0.915550 Rh\n0.424150 0.597521 0.084450 Rh\n0.160300 0.097521 0.084450 Rh\n0.660300 0.902479 0.084450 Rh\n0.924150 0.402479 0.084450 Rh\n0.575850 0.402479 0.915550 Rh\n0.839700 0.902479 0.915550 Rh\n0.224030 0.365591 0.751681 Rh\n0.027651 0.865591 0.751681 Rh\n0.472349 0.865591 0.248319 Rh\n0.275970 0.365591 0.248319 Rh\n0.775970 0.634409 0.248319 Rh\n0.972349 0.134409 0.248319 Rh\n0.527651 0.134409 0.751681 Rh\n0.724030 0.634409 0.751681 Rh\n0.938370 0.126115 0.584288 Rh\n0.145918 0.626115 0.584288 Rh\n0.354082 0.626115 0.415712 Rh\n0.561630 0.126115 0.415712 Rh\n0.061630 0.873885 0.415712 Rh\n0.854082 0.373885 0.415712 Rh\n0.645918 0.373885 0.584288 Rh\n0.438370 0.873885 0.584288 Rh\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Yb",
"B",
"Rh"
],
"chemical_system": "B-Rh-Yb",
"density": 9.899853165092772,
"density_atomic": 0.08545304290086526,
"volume": 631.9260048193464,
"volume_molar": 7.047309909123226,
"formula_full": "Yb6 B24 Rh24",
"formula_reduced": "Yb(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -376.69994426,
"energy_per_atom": -6.975924893703704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.69994426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.391000Z",
"spacegroup": 68
},
{
"id": "mp-22830",
"created_at": "2022-09-04T14:42:49.076939Z",
"structure_string": "Dy6 Si18 Rh30\n1.0\n7.825775 -13.554640 0.000000\n7.825775 13.554640 0.000000\n0.000000 0.000000 3.881986\nDy Si Rh\n6 18 30\ndirect\n0.606107 0.899720 0.250000 Dy\n0.706387 0.606107 0.750000 Dy\n0.899720 0.293613 0.750000 Dy\n0.100280 0.706387 0.250000 Dy\n0.293613 0.393893 0.250000 Dy\n0.393893 0.100280 0.750000 Dy\n0.441636 0.760183 0.750000 Si\n0.681453 0.441636 0.250000 Si\n0.760183 0.318547 0.250000 Si\n0.239817 0.681453 0.750000 Si\n0.318547 0.558364 0.750000 Si\n0.558364 0.239817 0.250000 Si\n0.880008 0.130250 0.250000 Si\n0.119992 0.869750 0.750000 Si\n0.130250 0.250243 0.750000 Si\n0.250243 0.119992 0.250000 Si\n0.370858 0.938106 0.250000 Si\n0.432752 0.370858 0.750000 Si\n0.938106 0.567248 0.750000 Si\n0.061894 0.432752 0.250000 Si\n0.567248 0.629142 0.250000 Si\n0.629142 0.061894 0.750000 Si\n0.749757 0.880008 0.750000 Si\n0.869750 0.749757 0.250000 Si\n0.463733 0.924876 0.750000 Rh\n0.153231 0.414423 0.750000 Rh\n0.261191 0.846769 0.750000 Rh\n0.738809 0.153231 0.250000 Rh\n0.846769 0.585577 0.250000 Rh\n0.414423 0.261191 0.250000 Rh\n0.652102 0.223368 0.750000 Rh\n0.428734 0.652102 0.250000 Rh\n0.223368 0.571266 0.250000 Rh\n0.776632 0.428734 0.750000 Rh\n0.571266 0.347898 0.750000 Rh\n0.347898 0.776632 0.250000 Rh\n0.143137 0.029531 0.750000 Rh\n0.113606 0.143137 0.250000 Rh\n0.029531 0.886394 0.250000 Rh\n0.970469 0.113606 0.750000 Rh\n0.886394 0.856863 0.750000 Rh\n0.856863 0.970469 0.250000 Rh\n0.924876 0.461142 0.250000 Rh\n0.075124 0.538858 0.750000 Rh\n0.461142 0.536267 0.750000 Rh\n0.536267 0.075124 0.250000 Rh\n0.728670 0.771945 0.250000 Rh\n0.956725 0.728670 0.750000 Rh\n0.771945 0.043275 0.750000 Rh\n0.228055 0.956725 0.250000 Rh\n0.043275 0.271330 0.250000 Rh\n0.271330 0.228055 0.750000 Rh\n0.585577 0.738809 0.750000 Rh\n0.538858 0.463733 0.250000 Rh\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Rh"
],
"chemical_system": "Dy-Rh-Si",
"density": 9.209747951889637,
"density_atomic": 0.06556838012438322,
"volume": 823.5676998205843,
"volume_molar": 9.18451965501664,
"formula_full": "Dy6 Si18 Rh30",
"formula_reduced": "DySi3Rh5",
"formula_anonymous": "AB3C5",
"energy": -398.15351827,
"energy_per_atom": -7.373213301296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.15351827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.137365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.780000Z",
"spacegroup": 176
},
{
"id": "mp-1177498",
"created_at": "2022-09-04T14:42:50.445328Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n4.904632 -8.086545 -0.010438\n4.846726 8.052198 0.008458\n3.008579 -0.002090 7.308589\nLi V P H O\n6 4 8 4 32\ndirect\n0.459081 0.094901 0.341145 Li\n0.045477 0.411676 0.654954 Li\n0.336842 0.207140 0.848565 Li\n0.657005 0.788279 0.155161 Li\n0.958879 0.596398 0.343687 Li\n0.550154 0.913644 0.656546 Li\n0.247362 0.250195 0.489157 V\n0.500087 0.999486 0.001859 V\n0.996313 0.495736 0.004446 V\n0.751782 0.750646 0.502589 V\n0.257525 0.604760 0.268401 P\n0.755848 0.107531 0.267843 P\n0.642536 0.492916 0.227251 P\n0.145391 0.993458 0.230594 P\n0.353635 0.509053 0.764668 P\n0.857814 0.009230 0.761346 P\n0.738873 0.395214 0.739328 P\n0.238041 0.891397 0.738973 P\n0.757458 0.266894 0.514931 H\n0.253786 0.765926 0.511694 H\n0.485914 0.493913 0.987925 H\n0.982991 0.995031 0.986621 H\n0.126758 0.064908 0.052248 O\n0.163920 0.113551 0.354577 O\n0.017602 0.189792 0.648679 O\n0.231681 0.054832 0.688636 O\n0.630413 0.089587 0.162635 O\n0.132799 0.586847 0.159397 O\n0.269548 0.444070 0.318823 O\n0.485990 0.312119 0.354776 O\n0.687154 0.128400 0.448330 O\n0.182019 0.625762 0.446506 O\n0.331498 0.382254 0.653626 O\n0.187314 0.510764 0.814384 O\n0.695211 0.014695 0.808868 O\n0.615408 0.560614 0.053643 O\n0.929402 0.273279 0.143257 O\n0.435868 0.760672 0.149970 O\n0.562097 0.236444 0.849679 O\n0.067402 0.726985 0.856400 O\n0.377687 0.431213 0.940487 O\n0.806876 0.483417 0.186808 O\n0.311563 0.993601 0.192674 O\n0.665159 0.616927 0.337748 O\n0.819314 0.374984 0.555612 O\n0.312977 0.875235 0.551550 O\n0.506355 0.687912 0.649441 O\n0.731821 0.554605 0.683710 O\n0.865927 0.409424 0.842375 O\n0.368987 0.914400 0.835847 O\n0.768351 0.947849 0.306272 O\n0.991530 0.816086 0.349845 O\n0.844824 0.891778 0.649752 O\n0.873339 0.940812 0.950223 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9138291016143847,
"density_atomic": 0.09389126492776488,
"volume": 575.1333741381036,
"volume_molar": 6.413952101543339,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -399.58728551,
"energy_per_atom": -7.399764546481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.80328551,
"band_gap": 0.8334000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.560000Z",
"spacegroup": 1
},
{
"id": "mp-1220223",
"created_at": "2022-09-04T14:42:44.057813Z",
"structure_string": "Ni16 B6 Sb2 O30\n1.0\n6.213128 0.000000 0.000000\n-1.717894 7.969259 0.000000\n-0.809280 -3.041766 10.740254\nNi B Sb O\n16 6 2 30\ndirect\n0.549428 0.328920 0.711472 Ni\n0.882016 0.668066 0.713544 Ni\n0.215680 0.998902 0.713777 Ni\n0.784320 0.001098 0.286223 Ni\n0.117984 0.331934 0.286456 Ni\n0.450572 0.671080 0.288528 Ni\n0.167011 0.164921 0.497906 Ni\n0.500000 0.500000 0.500000 Ni\n0.832989 0.835079 0.502094 Ni\n0.500000 0.000000 0.500000 Ni\n0.833591 0.333125 0.499905 Ni\n0.166409 0.666875 0.500095 Ni\n0.500000 0.000000 0.000000 Ni\n0.833301 0.325325 0.998195 Ni\n0.166699 0.674675 0.001805 Ni\n0.000000 0.000000 0.000000 Ni\n0.273684 0.980872 0.236583 B\n0.606633 0.318103 0.241315 B\n0.939702 0.650462 0.241103 B\n0.726316 0.019128 0.763417 B\n0.060298 0.349538 0.758897 B\n0.393367 0.681897 0.758685 B\n0.674697 0.674799 0.000332 Sb\n0.325303 0.325201 0.999668 Sb\n0.563646 0.071144 0.702487 O\n0.896006 0.403083 0.704901 O\n0.230368 0.736906 0.704892 O\n0.436354 0.928856 0.297513 O\n0.769632 0.263094 0.295108 O\n0.103994 0.596917 0.295099 O\n0.243236 0.929792 0.103290 O\n0.574688 0.267588 0.104231 O\n0.905638 0.596837 0.103567 O\n0.756764 0.070208 0.896710 O\n0.094362 0.403163 0.896433 O\n0.425312 0.732412 0.895769 O\n0.138898 0.079281 0.296620 O\n0.470251 0.414472 0.296787 O\n0.802132 0.745396 0.296626 O\n0.861102 0.920719 0.703380 O\n0.197868 0.254604 0.703374 O\n0.529749 0.585528 0.703213 O\n0.507527 0.262104 0.529430 O\n0.840854 0.595018 0.530675 O\n0.173071 0.927591 0.530890 O\n0.826929 0.072409 0.469110 O\n0.159146 0.404982 0.469325 O\n0.492473 0.737896 0.470570 O\n0.586595 0.411607 0.909983 O\n0.919303 0.733996 0.905950 O\n0.264951 0.079575 0.906340 O\n0.735049 0.920425 0.093660 O\n0.080697 0.266004 0.094050 O\n0.413405 0.588393 0.090017 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ni",
"B",
"Sb",
"O"
],
"chemical_system": "B-Ni-O-Sb",
"density": 5.394049233034951,
"density_atomic": 0.10154322797314368,
"volume": 531.7932182959755,
"volume_molar": 5.9306178070218,
"formula_full": "Ni16 B6 Sb2 O30",
"formula_reduced": "Ni8B3SbO15",
"formula_anonymous": "AB3C8D15",
"energy": -384.69459875,
"energy_per_atom": -7.123974050925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.42859875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.980095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.392000Z",
"spacegroup": 2
},
{
"id": "mp-772221",
"created_at": "2022-09-04T14:42:44.706951Z",
"structure_string": "Ba10 La6 I38\n1.0\n12.049788 0.000000 0.000000\n-1.831773 -15.208418 0.000000\n-4.109171 0.120478 -15.477716\nBa La I\n10 6 38\ndirect\n0.638617 0.294455 0.836569 Ba\n0.899485 0.140352 0.654396 Ba\n0.714376 0.652890 0.788823 Ba\n0.824794 0.190286 0.262198 Ba\n0.652999 0.413413 0.430456 Ba\n0.347001 0.586587 0.569544 Ba\n0.175206 0.809714 0.737802 Ba\n0.285624 0.347110 0.211177 Ba\n0.100515 0.859648 0.345604 Ba\n0.361383 0.705545 0.163431 Ba\n0.167132 0.467545 0.822120 La\n0.333779 0.176011 0.489070 La\n0.254606 0.005191 0.012431 La\n0.745394 0.994809 0.987569 La\n0.666221 0.823989 0.510930 La\n0.832868 0.532455 0.177880 La\n0.500000 0.000000 0.000000 I\n0.000000 0.000000 0.000000 I\n0.699716 0.072604 0.795759 I\n0.182396 0.029458 0.807319 I\n0.943183 0.315954 0.812387 I\n0.351065 0.337244 0.849466 I\n0.698974 0.026966 0.479921 I\n0.247915 0.508079 0.032850 I\n0.177666 0.195886 0.611499 I\n0.598110 0.238900 0.605225 I\n0.551668 0.464471 0.703295 I\n0.112474 0.131597 0.325701 I\n0.107394 0.459654 0.622749 I\n0.472674 0.204772 0.338974 I\n0.998429 0.625626 0.798026 I\n0.864708 0.273198 0.467051 I\n0.350184 0.632012 0.793688 I\n0.678521 0.798154 0.935620 I\n0.231817 0.798611 0.964728 I\n0.322670 0.382079 0.450841 I\n0.677330 0.617921 0.549159 I\n0.768183 0.201389 0.035272 I\n0.321479 0.201846 0.064380 I\n0.649816 0.367988 0.206312 I\n0.135292 0.726802 0.532949 I\n0.001571 0.374374 0.201974 I\n0.527326 0.795228 0.661026 I\n0.892606 0.540346 0.377251 I\n0.887526 0.868403 0.674299 I\n0.448332 0.535529 0.296705 I\n0.401890 0.761100 0.394775 I\n0.822334 0.804114 0.388501 I\n0.752085 0.491921 0.967150 I\n0.301026 0.973034 0.520079 I\n0.648935 0.662756 0.150534 I\n0.056817 0.684046 0.187613 I\n0.817604 0.970542 0.192681 I\n0.300284 0.927396 0.204241 I\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 4.115066057645259,
"density_atomic": 0.01903809280853399,
"volume": 2836.418571076302,
"volume_molar": 31.63205905425844,
"formula_full": "Ba10 La6 I38",
"formula_reduced": "Ba5La3I19",
"formula_anonymous": "A3B5C19",
"energy": -207.83930733,
"energy_per_atom": -3.8488760616666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.43730733,
"band_gap": 2.2099,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.226207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.242000Z",
"spacegroup": 2
},
{
"id": "mp-685863",
"created_at": "2022-09-04T14:42:44.490981Z",
"structure_string": "Li24 Si6 O24\n1.0\n5.282175 0.000000 0.000000\n-0.035318 5.533236 0.000000\n-0.047112 -0.670820 18.247132\nLi Si O\n24 6 24\ndirect\n0.185509 0.987492 0.904943 Li\n0.116190 0.897233 0.544766 Li\n0.189951 0.968504 0.234819 Li\n0.367968 0.843305 0.673485 Li\n0.483467 0.820371 0.417769 Li\n0.517277 0.685405 0.799110 Li\n0.464920 0.830559 0.094444 Li\n0.785096 0.168748 0.662904 Li\n0.655402 0.168541 0.983903 Li\n0.781883 0.157895 0.316488 Li\n0.791640 0.183913 0.838554 Li\n0.653488 0.153332 0.506334 Li\n0.758432 0.168487 0.169324 Li\n0.965897 0.864489 0.748846 Li\n0.820420 0.555906 0.423382 Li\n0.831489 0.592231 0.088978 Li\n0.023826 0.952140 0.058780 Li\n0.025062 0.910508 0.398356 Li\n0.067390 0.547134 0.844627 Li\n0.082011 0.492591 0.646454 Li\n0.145294 0.468427 0.965808 Li\n0.136974 0.411113 0.523901 Li\n0.088434 0.526243 0.311035 Li\n0.131239 0.465743 0.189382 Li\n0.317561 0.282321 0.403029 Si\n0.302761 0.292147 0.747883 Si\n0.331790 0.300807 0.077674 Si\n0.669959 0.683342 0.926856 Si\n0.652968 0.661032 0.577917 Si\n0.654588 0.670942 0.251291 Si\n0.163088 0.189813 0.820166 O\n0.180022 0.148269 0.674809 O\n0.241527 0.110411 0.472857 O\n0.179494 0.158345 0.330790 O\n0.207135 0.138953 0.142733 O\n0.259915 0.157306 0.999709 O\n0.194492 0.556311 0.417734 O\n0.219750 0.589080 0.742511 O\n0.199783 0.571413 0.080403 O\n0.366526 0.672392 0.905509 O\n0.345388 0.655516 0.251344 O\n0.340127 0.641406 0.580329 O\n0.610262 0.282708 0.752096 O\n0.625592 0.282246 0.405158 O\n0.638475 0.310802 0.083841 O\n0.805666 0.416695 0.923866 O\n0.800998 0.396931 0.574958 O\n0.807876 0.411141 0.244319 O\n0.738493 0.813784 0.653404 O\n0.747560 0.805070 0.503634 O\n0.754609 0.791241 0.332628 O\n0.729375 0.821606 0.006875 O\n0.805279 0.826083 0.856947 O\n0.746683 0.827577 0.180339 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Li",
"Si",
"O"
],
"chemical_system": "Li-O-Si",
"density": 2.2389339638318244,
"density_atomic": 0.10125282913378415,
"volume": 533.3184313166247,
"volume_molar": 5.947627154242789,
"formula_full": "Li24 Si6 O24",
"formula_reduced": "Li4SiO4",
"formula_anonymous": "AB4C4",
"energy": -339.33330867,
"energy_per_atom": -6.283950160555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.84530867,
"band_gap": 4.6647,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.756000Z",
"spacegroup": 1
},
{
"id": "mp-707201",
"created_at": "2022-09-04T14:43:18.426996Z",
"structure_string": "Cu8 H20 S2 O24\n1.0\n7.630313 0.000000 -0.053606\n0.000000 6.021209 0.000000\n-0.086186 0.000000 11.586872\nCu H S O\n8 20 2 24\ndirect\n0.987831 0.000672 0.004806 Cu\n0.987831 0.999328 0.504806 Cu\n0.989229 0.502023 0.005946 Cu\n0.989229 0.497977 0.505946 Cu\n0.985484 0.751737 0.756391 Cu\n0.985484 0.248263 0.256391 Cu\n0.988860 0.265344 0.751606 Cu\n0.988860 0.734656 0.251606 Cu\n0.250623 0.244007 0.528375 H\n0.250623 0.755993 0.028375 H\n0.231188 0.623034 0.627065 H\n0.231188 0.376966 0.127065 H\n0.733837 0.730679 0.465906 H\n0.733837 0.269321 0.965906 H\n0.222266 0.995117 0.854168 H\n0.222266 0.004883 0.354168 H\n0.754320 0.997449 0.667079 H\n0.754320 0.002551 0.167079 H\n0.235106 0.495544 0.841259 H\n0.235106 0.504456 0.341259 H\n0.652339 0.608490 0.872689 H\n0.652339 0.391510 0.372689 H\n0.642128 0.847194 0.922844 H\n0.642128 0.152806 0.422844 H\n0.481401 0.265041 0.781470 H\n0.481401 0.734959 0.281470 H\n0.515233 0.483553 0.714451 H\n0.515233 0.516447 0.214451 H\n0.451554 0.835267 0.581576 S\n0.451554 0.164733 0.081576 S\n0.504054 0.968026 0.681816 O\n0.504054 0.031974 0.181816 O\n0.243838 0.776789 0.598675 O\n0.243838 0.223211 0.098675 O\n0.537177 0.617759 0.575059 O\n0.537177 0.382241 0.075059 O\n0.451692 0.039286 0.972750 O\n0.451692 0.960714 0.472750 O\n0.133831 0.251131 0.561547 O\n0.133831 0.748869 0.061547 O\n0.909234 0.485239 0.161373 O\n0.909234 0.514761 0.661373 O\n0.855460 0.746387 0.441697 O\n0.855460 0.253613 0.941697 O\n0.094270 0.002115 0.845667 O\n0.094270 0.997885 0.345667 O\n0.883688 0.994093 0.164069 O\n0.883688 0.005907 0.664069 O\n0.105589 0.493855 0.348159 O\n0.105589 0.506145 0.848159 O\n0.726412 0.734644 0.897372 O\n0.726412 0.265356 0.397372 O\n0.475155 0.426732 0.789884 O\n0.475155 0.573268 0.289884 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-S",
"density": 3.0465976508664037,
"density_atomic": 0.10144349196214815,
"volume": 532.316060454121,
"volume_molar": 5.9364486015988644,
"formula_full": "Cu8 H20 S2 O24",
"formula_reduced": "Cu4H10SO12",
"formula_anonymous": "AB4C10D12",
"energy": -291.40366362,
"energy_per_atom": -5.3963641411111105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.91566362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.401000Z",
"spacegroup": 7
},
{
"id": "mp-759436",
"created_at": "2022-09-04T14:43:17.848091Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.105587 0.000000 0.000000\n0.000000 14.161296 0.000000\n0.000000 0.057420 14.208800\nFe O F\n18 18 18\ndirect\n0.000000 0.986316 0.999254 Fe\n0.000000 0.994025 0.337894 Fe\n0.000000 0.993433 0.659314 Fe\n0.500000 0.829476 0.147546 Fe\n0.500000 0.844133 0.499991 Fe\n0.500000 0.850225 0.827356 Fe\n0.000000 0.665234 0.998111 Fe\n0.000000 0.654833 0.329878 Fe\n0.000000 0.652772 0.665922 Fe\n0.500000 0.513497 0.497952 Fe\n0.500000 0.496804 0.180415 Fe\n0.500000 0.515282 0.835121 Fe\n0.000000 0.321730 0.996568 Fe\n0.000000 0.328659 0.323080 Fe\n0.000000 0.323537 0.666111 Fe\n0.500000 0.179940 0.163697 Fe\n0.500000 0.166139 0.519186 Fe\n0.500000 0.178790 0.831543 Fe\n0.500000 0.932520 0.599834 O\n0.500000 0.934959 0.936523 O\n0.000000 0.902240 0.107448 O\n0.000000 0.899835 0.430730 O\n0.000000 0.902129 0.764670 O\n0.500000 0.727734 0.064025 O\n0.500000 0.606567 0.264011 O\n0.500000 0.602651 0.601027 O\n0.500000 0.600484 0.938208 O\n0.000000 0.564599 0.433441 O\n0.000000 0.564464 0.768674 O\n0.000000 0.433073 0.233930 O\n0.500000 0.262002 0.273259 O\n0.500000 0.274197 0.599679 O\n0.500000 0.267936 0.935674 O\n0.000000 0.232702 0.103002 O\n0.000000 0.231726 0.767805 O\n0.000000 0.099051 0.565670 O\n0.500000 0.936268 0.268713 F\n0.000000 0.773198 0.238091 F\n0.000000 0.767123 0.564318 F\n0.000000 0.769515 0.893027 F\n0.500000 0.733236 0.731100 F\n0.500000 0.734132 0.400785 F\n0.000000 0.559748 0.102467 F\n0.000000 0.435188 0.566899 F\n0.000000 0.432401 0.900019 F\n0.500000 0.401913 0.063305 F\n0.500000 0.395140 0.403427 F\n0.500000 0.400048 0.733562 F\n0.000000 0.230054 0.435690 F\n0.000000 0.094554 0.234355 F\n0.000000 0.101039 0.900925 F\n0.500000 0.067709 0.067954 F\n0.500000 0.068841 0.394034 F\n0.500000 0.066200 0.734778 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.345182560101334,
"density_atomic": 0.08641510419794131,
"volume": 624.890758406173,
"volume_molar": 6.968852049528013,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -386.05560739,
"energy_per_atom": -7.149177914629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.76560739,
"band_gap": 0.1996000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 90.0032675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.421000Z",
"spacegroup": 6
},
{
"id": "mp-779515",
"created_at": "2022-09-04T14:43:18.346421Z",
"structure_string": "Na8 Bi4 C8 S2 O32\n1.0\n0.000000 7.274928 7.725445\n7.146804 0.000000 7.725445\n7.146804 7.274928 0.000000\nNa Bi C S O\n8 4 8 2 32\ndirect\n0.950238 0.549762 0.950238 Na\n0.951708 0.548292 0.548292 Na\n0.701708 0.298292 0.298292 Na\n0.700238 0.299762 0.700238 Na\n0.549762 0.950238 0.549762 Na\n0.548292 0.951708 0.951708 Na\n0.298292 0.701708 0.701708 Na\n0.299762 0.700238 0.299762 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.893623 0.287084 0.912096 C\n0.962916 0.356377 0.342802 C\n0.912096 0.907198 0.893623 C\n0.907198 0.912096 0.287084 C\n0.342802 0.337904 0.962916 C\n0.337904 0.342802 0.356377 C\n0.287084 0.893623 0.907198 C\n0.356377 0.962916 0.337904 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.006902 0.294683 0.921951 O\n0.555083 0.553337 0.323871 O\n0.773175 0.274615 0.034902 O\n0.975385 0.476825 0.332692 O\n0.034902 0.917308 0.773175 O\n0.957248 0.347775 0.222100 O\n0.323871 0.567709 0.555083 O\n0.553337 0.555083 0.567709 O\n0.472876 0.222100 0.347775 O\n0.917308 0.034902 0.274615 O\n0.955317 0.243098 0.473537 O\n0.567709 0.323871 0.553337 O\n0.921951 0.776463 0.006902 O\n0.776463 0.921951 0.294683 O\n0.902225 0.292752 0.777124 O\n0.222100 0.472876 0.957248 O\n0.027900 0.777124 0.292752 O\n0.347775 0.957248 0.472876 O\n0.473537 0.328049 0.955317 O\n0.328049 0.473537 0.243098 O\n0.682291 0.926129 0.696663 O\n0.294683 0.006902 0.776463 O\n0.332692 0.215098 0.975385 O\n0.777124 0.027900 0.902225 O\n0.696663 0.694917 0.682291 O\n0.926129 0.682291 0.694917 O\n0.292752 0.902225 0.027900 O\n0.215098 0.332692 0.476825 O\n0.274615 0.773175 0.917308 O\n0.476825 0.975385 0.215098 O\n0.694917 0.696663 0.926129 O\n0.243098 0.955317 0.328049 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Bi",
"C",
"S",
"O"
],
"chemical_system": "Bi-C-Na-O-S",
"density": 3.497555897388837,
"density_atomic": 0.06722018260456676,
"volume": 803.3301593014622,
"volume_molar": 8.958828326049312,
"formula_full": "Na8 Bi4 C8 S2 O32",
"formula_reduced": "Na4Bi2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -370.93145802,
"energy_per_atom": -6.869101074444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.94745802,
"band_gap": 2.0267,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.888000Z",
"spacegroup": 70
},
{
"id": "mp-1213884",
"created_at": "2022-09-04T14:43:09.816694Z",
"structure_string": "Ce2 Ta14 O38\n1.0\n3.147134 -5.450997 0.000000\n3.147134 5.450997 0.000000\n0.000000 0.000000 20.183920\nCe Ta O\n2 14 38\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.691169 0.025863 0.155987 Ta\n0.974137 0.665306 0.155987 Ta\n0.691169 0.025863 0.344013 Ta\n0.691169 0.665306 0.655987 Ta\n0.334694 0.308831 0.155987 Ta\n0.974137 0.665306 0.344013 Ta\n0.974137 0.308831 0.655987 Ta\n0.691169 0.665306 0.844013 Ta\n0.334694 0.308831 0.344013 Ta\n0.974137 0.308831 0.844013 Ta\n0.334694 0.025863 0.655987 Ta\n0.334694 0.025863 0.844013 Ta\n0.666667 0.333333 0.000000 Ta\n0.666667 0.333333 0.500000 Ta\n0.747184 0.042782 0.250000 O\n0.957218 0.704403 0.250000 O\n0.747184 0.704403 0.750000 O\n0.295597 0.252816 0.250000 O\n0.957218 0.252816 0.750000 O\n0.295597 0.042782 0.750000 O\n0.088192 0.421198 0.153336 O\n0.578802 0.666994 0.153336 O\n0.088192 0.421198 0.346664 O\n0.088192 0.666994 0.653336 O\n0.333006 0.911808 0.153336 O\n0.578802 0.666994 0.346664 O\n0.578802 0.911808 0.653336 O\n0.088192 0.666994 0.846664 O\n0.333006 0.911808 0.346664 O\n0.578802 0.911808 0.846664 O\n0.333006 0.421198 0.653336 O\n0.333006 0.421198 0.846664 O\n0.666667 0.333333 0.165474 O\n0.666667 0.333333 0.334526 O\n0.666667 0.333333 0.665474 O\n0.666667 0.333333 0.834526 O\n0.000000 0.000000 0.132541 O\n0.000000 0.000000 0.367459 O\n0.000000 0.000000 0.632541 O\n0.000000 0.000000 0.867459 O\n0.710844 0.094952 0.056358 O\n0.905048 0.615891 0.056358 O\n0.710844 0.094952 0.443642 O\n0.710844 0.615891 0.556358 O\n0.384109 0.289156 0.056358 O\n0.905048 0.615891 0.443642 O\n0.905048 0.289156 0.556358 O\n0.710844 0.615891 0.943642 O\n0.384109 0.289156 0.443642 O\n0.905048 0.289156 0.943642 O\n0.384109 0.094952 0.556358 O\n0.384109 0.094952 0.943642 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ce",
"Ta",
"O"
],
"chemical_system": "Ce-O-Ta",
"density": 8.204202145465377,
"density_atomic": 0.07797709830132973,
"volume": 692.5110215223173,
"volume_molar": 7.722960832331081,
"formula_full": "Ce2 Ta14 O38",
"formula_reduced": "CeTa7O19",
"formula_anonymous": "AB7C19",
"energy": -550.25509525,
"energy_per_atom": -10.189909171296295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.14909525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.916323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.800000Z",
"spacegroup": 188
},
{
"id": "mp-1209566",
"created_at": "2022-09-04T14:43:14.186294Z",
"structure_string": "Pr2 Ta14 O38\n1.0\n3.148515 -5.453388 0.000000\n3.148515 5.453388 0.000000\n0.000000 0.000000 20.155009\nPr Ta O\n2 14 38\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.689908 0.024862 0.155825 Ta\n0.975138 0.665046 0.155825 Ta\n0.689908 0.024862 0.344175 Ta\n0.689908 0.665046 0.655825 Ta\n0.334954 0.310092 0.155825 Ta\n0.975138 0.665046 0.344175 Ta\n0.975138 0.310092 0.655825 Ta\n0.689908 0.665046 0.844175 Ta\n0.334954 0.310092 0.344175 Ta\n0.975138 0.310092 0.844175 Ta\n0.334954 0.024862 0.655825 Ta\n0.334954 0.024862 0.844175 Ta\n0.666667 0.333333 0.000000 Ta\n0.666667 0.333333 0.500000 Ta\n0.749141 0.042094 0.250000 O\n0.957906 0.707046 0.250000 O\n0.749141 0.707046 0.750000 O\n0.292954 0.250859 0.250000 O\n0.957906 0.250859 0.750000 O\n0.292954 0.042094 0.750000 O\n0.089849 0.422783 0.153507 O\n0.577217 0.667066 0.153507 O\n0.089849 0.422783 0.346493 O\n0.089849 0.667066 0.653507 O\n0.332934 0.910151 0.153507 O\n0.577217 0.667066 0.346493 O\n0.577217 0.910151 0.653507 O\n0.089849 0.667066 0.846493 O\n0.332934 0.910151 0.346493 O\n0.577217 0.910151 0.846493 O\n0.332934 0.422783 0.653507 O\n0.332934 0.422783 0.846493 O\n0.666667 0.333333 0.166498 O\n0.666667 0.333333 0.333502 O\n0.666667 0.333333 0.666498 O\n0.666667 0.333333 0.833502 O\n0.000000 0.000000 0.131627 O\n0.000000 0.000000 0.368373 O\n0.000000 0.000000 0.631627 O\n0.000000 0.000000 0.868373 O\n0.710232 0.096793 0.056889 O\n0.903207 0.613439 0.056889 O\n0.710232 0.096793 0.443111 O\n0.710232 0.613439 0.556889 O\n0.386561 0.289768 0.056889 O\n0.903207 0.613439 0.443111 O\n0.903207 0.289768 0.556889 O\n0.710232 0.613439 0.943111 O\n0.386561 0.289768 0.443111 O\n0.903207 0.289768 0.943111 O\n0.386561 0.096793 0.556889 O\n0.386561 0.096793 0.943111 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Pr",
"Ta",
"O"
],
"chemical_system": "O-Pr-Ta",
"density": 8.212564811320584,
"density_atomic": 0.07802047731102653,
"volume": 692.1259887289648,
"volume_molar": 7.718666903296295,
"formula_full": "Pr2 Ta14 O38",
"formula_reduced": "PrTa7O19",
"formula_anonymous": "AB7C19",
"energy": -548.26247514,
"energy_per_atom": -10.153008798888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.15647514,
"band_gap": 3.1645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.671000Z",
"spacegroup": 188
},
{
"id": "mp-626340",
"created_at": "2022-09-04T14:43:14.106532Z",
"structure_string": "Ba2 H32 O20\n1.0\n6.636259 0.000000 0.000000\n-0.355079 6.627135 0.000000\n-0.339830 -0.037782 11.255720\nBa H O\n2 32 20\ndirect\n0.004273 0.991497 0.500585 Ba\n0.012585 0.003018 0.000398 Ba\n0.614883 0.561289 0.572528 H\n0.349040 0.576261 0.047227 H\n0.258865 0.407774 0.378338 H\n0.106987 0.316463 0.277730 H\n0.930573 0.563693 0.350517 H\n0.702487 0.613463 0.376331 H\n0.633135 0.244087 0.338440 H\n0.622538 0.112493 0.457381 H\n0.405349 0.958064 0.340315 H\n0.370696 0.729656 0.379380 H\n0.741267 0.395676 0.871263 H\n0.902939 0.382905 0.972332 H\n0.214109 0.729172 0.784322 H\n0.053362 0.578262 0.850794 H\n0.367781 0.084840 0.806505 H\n0.377795 0.311156 0.869010 H\n0.613082 0.899290 0.797150 H\n0.597216 0.694150 0.873976 H\n0.819789 0.690299 0.719064 H\n0.933951 0.530358 0.644574 H\n0.166404 0.287891 0.718063 H\n0.246206 0.399788 0.603744 H\n0.462750 0.965347 0.623665 H\n0.371038 0.737339 0.608606 H\n0.610706 0.223940 0.615165 H\n0.192558 0.715390 0.202864 H\n0.047977 0.541807 0.122222 H\n0.786755 0.398742 0.125653 H\n0.714585 0.818745 0.207544 H\n0.607574 0.764043 0.084610 H\n0.407080 0.277733 0.101300 H\n0.463184 0.061781 0.146237 H\n0.478007 0.529650 0.412579 O\n0.498477 0.488671 0.904486 O\n0.472917 0.518957 0.544026 O\n0.483490 0.513907 0.034708 O\n0.116817 0.347255 0.363105 O\n0.837974 0.675779 0.352126 O\n0.649761 0.107030 0.366833 O\n0.294811 0.852401 0.349904 O\n0.885623 0.363537 0.881273 O\n0.115838 0.717667 0.847798 O\n0.282870 0.186164 0.838020 O\n0.685775 0.823715 0.857387 O\n0.836963 0.640265 0.637527 O\n0.120997 0.341980 0.638603 O\n0.333720 0.865537 0.645834 O\n0.636494 0.085447 0.594511 O\n0.155101 0.672677 0.121141 O\n0.924785 0.365540 0.109959 O\n0.670366 0.878740 0.131502 O\n0.349698 0.150516 0.136508 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 2.1029174547192087,
"density_atomic": 0.10908658191980516,
"volume": 495.0196353177334,
"volume_molar": 5.520514671939366,
"formula_full": "Ba2 H32 O20",
"formula_reduced": "Ba(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.01916344,
"energy_per_atom": -5.259614137777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.27916344,
"band_gap": 3.7433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.260000Z",
"spacegroup": 1
}
]
}