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=-band_gap&page=135",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=133",
"results": [
{
"id": "mp-771147",
"created_at": "2022-09-04T14:47:01.223462Z",
"structure_string": "Dy4 P8 O26\n1.0\n3.535973 -8.812089 0.000000\n3.535973 8.812089 0.000000\n0.000000 0.000000 8.627851\nDy P O\n4 8 26\ndirect\n0.106836 0.400602 0.852883 Dy\n0.599398 0.893164 0.647117 Dy\n0.400602 0.106836 0.147117 Dy\n0.893164 0.599398 0.352883 Dy\n0.584722 0.904268 0.002768 P\n0.095732 0.415278 0.497232 P\n0.720498 0.837169 0.273903 P\n0.162831 0.279502 0.226097 P\n0.279502 0.162831 0.773903 P\n0.837169 0.720498 0.726097 P\n0.904268 0.584722 0.997232 P\n0.415278 0.095732 0.502768 P\n0.062109 0.937891 0.750000 O\n0.067734 0.776691 0.098317 O\n0.223309 0.932266 0.401683 O\n0.527528 0.983013 0.108528 O\n0.016987 0.472472 0.391472 O\n0.418610 0.739509 0.886904 O\n0.260491 0.581390 0.613096 O\n0.158493 0.386916 0.102129 O\n0.613084 0.841507 0.397871 O\n0.617871 0.788046 0.108127 O\n0.211954 0.382129 0.391873 O\n0.698117 0.743577 0.704326 O\n0.256423 0.301883 0.795674 O\n0.743577 0.698117 0.295674 O\n0.301883 0.256423 0.204326 O\n0.788046 0.617871 0.891873 O\n0.382129 0.211954 0.608127 O\n0.841507 0.613084 0.602129 O\n0.386916 0.158493 0.897871 O\n0.739509 0.418610 0.113096 O\n0.581390 0.260491 0.386904 O\n0.472472 0.016987 0.608528 O\n0.983013 0.527528 0.891472 O\n0.932266 0.223309 0.598317 O\n0.776691 0.067734 0.901683 O\n0.937891 0.062109 0.250000 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Dy",
"P",
"O"
],
"chemical_system": "Dy-O-P",
"density": 4.057415437326512,
"density_atomic": 0.07067456590093567,
"volume": 537.6757467921981,
"volume_molar": 8.520944816896671,
"formula_full": "Dy4 P8 O26",
"formula_reduced": "Dy2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -310.7872767,
"energy_per_atom": -8.178612544736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.9252767,
"band_gap": 5.638800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.298000Z",
"spacegroup": 20
},
{
"id": "mp-1198446",
"created_at": "2022-09-04T14:41:12.213259Z",
"structure_string": "Tm8 H8 S8 O40\n1.0\n-7.937014 0.000000 0.566325\n0.033107 0.000000 -8.115503\n0.000000 -10.892950 0.000000\nTm H S O\n8 8 8 40\ndirect\n0.687481 0.408999 0.927013 Tm\n0.187481 0.908999 0.572987 Tm\n0.312519 0.591001 0.072987 Tm\n0.812519 0.091001 0.427013 Tm\n0.659491 0.873775 0.938456 Tm\n0.159491 0.373775 0.561544 Tm\n0.340509 0.126225 0.061544 Tm\n0.840509 0.626225 0.438456 Tm\n0.659377 0.631366 0.123153 H\n0.159377 0.131366 0.376847 H\n0.340623 0.368634 0.876847 H\n0.840623 0.868634 0.623153 H\n0.312672 0.853882 0.908918 H\n0.812672 0.353882 0.591082 H\n0.687328 0.146118 0.091082 H\n0.187328 0.646118 0.408918 H\n0.043234 0.633114 0.808867 S\n0.543234 0.133114 0.691133 S\n0.956766 0.366886 0.191133 S\n0.456766 0.866886 0.308867 S\n0.999640 0.134934 0.830114 S\n0.499640 0.634934 0.669886 S\n0.000360 0.865066 0.169886 S\n0.500360 0.365066 0.330114 S\n0.599158 0.631536 0.044893 O\n0.099158 0.131536 0.455107 O\n0.400842 0.368464 0.955107 O\n0.900842 0.868464 0.544893 O\n0.373799 0.857344 0.987240 O\n0.873799 0.357344 0.512760 O\n0.626201 0.142656 0.012760 O\n0.126201 0.642656 0.487240 O\n0.877885 0.646912 0.872210 O\n0.377885 0.146912 0.627790 O\n0.122115 0.353088 0.127790 O\n0.622115 0.853088 0.372210 O\n0.165837 0.572739 0.897164 O\n0.665837 0.072739 0.602836 O\n0.834163 0.427261 0.102836 O\n0.334163 0.927261 0.397164 O\n0.014844 0.516680 0.705089 O\n0.514844 0.016680 0.794911 O\n0.985156 0.483320 0.294911 O\n0.485156 0.983320 0.205089 O\n0.113000 0.795236 0.760088 O\n0.613000 0.295236 0.739912 O\n0.887000 0.204764 0.239912 O\n0.387000 0.704764 0.260088 O\n0.924707 0.283915 0.874925 O\n0.424707 0.783915 0.625075 O\n0.075293 0.716085 0.125075 O\n0.575293 0.216085 0.374925 O\n0.870341 0.994234 0.830264 O\n0.370341 0.494234 0.669736 O\n0.129659 0.005766 0.169736 O\n0.629659 0.505766 0.330264 O\n0.146254 0.100196 0.906985 O\n0.646254 0.600196 0.593015 O\n0.853746 0.899804 0.093015 O\n0.353746 0.399804 0.406985 O\n0.059387 0.157427 0.699407 O\n0.559387 0.657427 0.800593 O\n0.940613 0.842573 0.300593 O\n0.440613 0.342573 0.199407 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Tm",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Tm",
"density": 5.340758222682261,
"density_atomic": 0.09124063682959213,
"volume": 701.4418380214861,
"volume_molar": 6.60028356799767,
"formula_full": "Tm8 H8 S8 O40",
"formula_reduced": "TmHSO5",
"formula_anonymous": "ABCD5",
"energy": -457.03783463,
"energy_per_atom": -7.14121616609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.55783463,
"band_gap": 5.6387,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.473000Z",
"spacegroup": 14
},
{
"id": "mp-1197839",
"created_at": "2022-09-04T14:41:13.789742Z",
"structure_string": "B16 H64 N8\n1.0\n8.379912 0.000000 0.000000\n0.000000 9.415051 0.000000\n0.000000 0.000000 9.559502\nB H N\n16 64 8\ndirect\n0.766664 0.871897 0.933466 B\n0.733336 0.128103 0.433466 B\n0.266664 0.628103 0.066534 B\n0.233336 0.371897 0.566534 B\n0.360468 0.841825 0.685349 B\n0.139532 0.158175 0.185349 B\n0.860468 0.658175 0.314651 B\n0.639532 0.341825 0.814651 B\n0.235093 0.822458 0.536139 B\n0.264907 0.177542 0.036139 B\n0.735093 0.677542 0.463861 B\n0.764907 0.322458 0.963861 B\n0.146883 0.850815 0.704010 B\n0.353117 0.149185 0.204010 B\n0.646883 0.649185 0.295990 B\n0.853117 0.350815 0.795990 B\n0.611362 0.693203 0.871905 H\n0.888638 0.306797 0.371905 H\n0.111362 0.806797 0.128095 H\n0.388638 0.193203 0.628095 H\n0.716387 0.663436 0.013950 H\n0.783613 0.336564 0.513950 H\n0.216387 0.836564 0.986050 H\n0.283613 0.163436 0.486050 H\n0.800111 0.645856 0.859171 H\n0.699889 0.354144 0.359171 H\n0.300111 0.854144 0.140829 H\n0.199889 0.145856 0.640829 H\n0.782115 0.055857 0.800558 H\n0.717885 0.944143 0.300558 H\n0.282115 0.444143 0.199442 H\n0.217885 0.555857 0.699442 H\n0.667655 0.935146 0.727368 H\n0.832345 0.064854 0.227368 H\n0.167655 0.564854 0.272632 H\n0.332345 0.435146 0.772632 H\n0.866566 0.919073 0.724291 H\n0.633434 0.080927 0.224291 H\n0.366566 0.580927 0.275709 H\n0.133434 0.419073 0.775709 H\n0.420937 0.954405 0.717224 H\n0.079063 0.045595 0.217224 H\n0.920937 0.545595 0.282776 H\n0.579063 0.454405 0.782776 H\n0.415837 0.738810 0.744768 H\n0.084163 0.261190 0.244768 H\n0.915837 0.761190 0.255232 H\n0.584163 0.238810 0.755232 H\n0.221573 0.705195 0.485853 H\n0.278427 0.294805 0.985853 H\n0.721573 0.794805 0.514147 H\n0.778427 0.205195 0.014147 H\n0.227082 0.917214 0.451290 H\n0.272918 0.082786 0.951290 H\n0.727082 0.582786 0.548710 H\n0.772918 0.417214 0.048710 H\n0.097717 0.753642 0.775903 H\n0.402283 0.246358 0.275903 H\n0.597717 0.746358 0.224097 H\n0.902283 0.253642 0.724097 H\n0.104479 0.967613 0.744152 H\n0.395521 0.032387 0.244152 H\n0.604479 0.532387 0.255848 H\n0.895521 0.467613 0.755848 H\n0.070292 0.835415 0.591038 H\n0.429708 0.164585 0.091038 H\n0.570292 0.664585 0.408962 H\n0.929708 0.335415 0.908962 H\n0.405876 0.822111 0.559929 H\n0.094124 0.177889 0.059929 H\n0.905876 0.677889 0.440071 H\n0.594124 0.322111 0.940071 H\n0.662130 0.925604 0.002404 H\n0.837870 0.074396 0.502404 H\n0.162130 0.574396 0.997596 H\n0.337870 0.425604 0.497596 H\n0.897077 0.882174 0.986349 H\n0.602923 0.117826 0.486349 H\n0.397077 0.617826 0.013651 H\n0.102923 0.382174 0.513651 H\n0.722367 0.708137 0.915589 N\n0.777633 0.291863 0.415589 N\n0.222367 0.791863 0.084411 N\n0.277633 0.208137 0.584411 N\n0.770558 0.947853 0.785134 N\n0.729442 0.052147 0.285134 N\n0.270558 0.552147 0.214866 N\n0.229442 0.447853 0.714866 N\n",
"nsites": 88,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.769565859923279,
"density_atomic": 0.11667700399670672,
"volume": 754.2188862038646,
"volume_molar": 5.161377609738745,
"formula_full": "B16 H64 N8",
"formula_reduced": "B2H8N",
"formula_anonymous": "AB2C8",
"energy": -412.66315201,
"energy_per_atom": -4.689354000113636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.77515201,
"band_gap": 5.6386,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.897000Z",
"spacegroup": 19
},
{
"id": "mp-1110639",
"created_at": "2022-09-04T14:46:40.260600Z",
"structure_string": "Cs1 K2 Sc1 F6\n1.0\n0.000000 4.813318 4.813318\n4.813318 0.000000 4.813318\n4.813318 4.813318 0.000000\nCs K Sc F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.788810 0.211190 0.211190 F\n0.211190 0.211190 0.788810 F\n0.211190 0.788810 0.788810 F\n0.211190 0.788810 0.211190 F\n0.788810 0.211190 0.788810 F\n0.788810 0.788810 0.211190 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Sc",
"F"
],
"chemical_system": "Cs-F-K-Sc",
"density": 2.7551417485056238,
"density_atomic": 0.04483697858640143,
"volume": 223.03019327517515,
"volume_molar": 13.431192176331102,
"formula_full": "Cs1 K2 Sc1 F6",
"formula_reduced": "CsK2ScF6",
"formula_anonymous": "ABC2D6",
"energy": -55.39922621000001,
"energy_per_atom": -5.5399226210000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.62722621,
"band_gap": 5.6381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.667000Z",
"spacegroup": 225
},
{
"id": "mp-557881",
"created_at": "2022-09-04T14:40:43.402442Z",
"structure_string": "Si12 O24\n1.0\n7.627952 5.247961 0.000000\n-7.627952 5.247961 0.000000\n0.000000 2.412513 8.676908\nSi O\n12 24\ndirect\n0.201308 0.000280 0.692315 Si\n0.000280 0.201308 0.692315 Si\n0.908944 0.703444 0.669659 Si\n0.404119 0.889283 0.895796 Si\n0.098804 0.300000 0.329144 Si\n0.596101 0.104745 0.106921 Si\n0.800016 0.005405 0.314711 Si\n0.889283 0.404119 0.895796 Si\n0.005405 0.800016 0.314711 Si\n0.703444 0.908944 0.669659 Si\n0.104745 0.596101 0.106921 Si\n0.300000 0.098804 0.329144 Si\n0.687743 0.009447 0.194537 O\n0.245696 0.245696 0.281979 O\n0.993317 0.496439 0.006010 O\n0.765451 0.765451 0.695312 O\n0.064643 0.823179 0.716024 O\n0.271475 0.721724 0.997068 O\n0.496439 0.993317 0.006010 O\n0.120414 0.120414 0.743931 O\n0.181029 0.939647 0.287495 O\n0.009447 0.687743 0.194537 O\n0.296831 0.066902 0.512718 O\n0.823179 0.064643 0.716024 O\n0.939647 0.181029 0.287495 O\n0.991891 0.323464 0.800593 O\n0.953497 0.693885 0.490223 O\n0.693885 0.953497 0.490223 O\n0.144321 0.478267 0.232813 O\n0.721724 0.271475 0.997068 O\n0.876796 0.876796 0.284272 O\n0.323464 0.991891 0.800593 O\n0.478267 0.144321 0.232813 O\n0.849662 0.527499 0.776560 O\n0.527499 0.849662 0.776560 O\n0.066902 0.296831 0.512718 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7234465165195987,
"density_atomic": 0.051821378555127015,
"volume": 694.693985450495,
"volume_molar": 11.620958237522979,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -301.00545694000004,
"energy_per_atom": -8.361262692777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.51745694,
"band_gap": 5.6379,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.222000Z",
"spacegroup": 8
},
{
"id": "mp-1211362",
"created_at": "2022-09-04T14:48:26.873897Z",
"structure_string": "Li4 B24 H24\n1.0\n9.623464 0.000000 0.000000\n0.000000 6.802574 0.000000\n0.000000 6.516019 7.406949\nLi B H\n4 24 24\ndirect\n0.874827 0.641702 0.325800 Li\n0.125173 0.358298 0.674200 Li\n0.374827 0.358298 0.174200 Li\n0.625173 0.641702 0.825800 Li\n0.605763 0.813357 0.182551 B\n0.394237 0.186643 0.817449 B\n0.105763 0.186643 0.317449 B\n0.894237 0.813357 0.682551 B\n0.827628 0.997769 0.458669 B\n0.172372 0.002231 0.541331 B\n0.327628 0.002231 0.041331 B\n0.672372 0.997769 0.958669 B\n0.432173 0.715969 0.187829 B\n0.567827 0.284031 0.812171 B\n0.932173 0.284031 0.312171 B\n0.067827 0.715969 0.687829 B\n0.609268 0.158104 0.032127 B\n0.390732 0.841896 0.967873 B\n0.109268 0.841896 0.467873 B\n0.890732 0.158104 0.532127 B\n0.561477 0.725247 0.054615 B\n0.438523 0.274753 0.945385 B\n0.061477 0.274753 0.445385 B\n0.938523 0.725247 0.554615 B\n0.461645 0.986804 0.173729 B\n0.538355 0.013196 0.826271 B\n0.961645 0.013196 0.326271 B\n0.038355 0.986804 0.673729 B\n0.436678 0.976082 0.298469 H\n0.563322 0.023918 0.701531 H\n0.936678 0.023918 0.201531 H\n0.063322 0.976082 0.798469 H\n0.603489 0.523815 0.097581 H\n0.396511 0.476185 0.902419 H\n0.103489 0.476185 0.402419 H\n0.896511 0.523815 0.597581 H\n0.706481 0.996379 0.430430 H\n0.293519 0.003621 0.569570 H\n0.206481 0.003621 0.069570 H\n0.793519 0.996379 0.930430 H\n0.674381 0.676294 0.317813 H\n0.325619 0.323706 0.682187 H\n0.174381 0.323706 0.182187 H\n0.825619 0.676294 0.817813 H\n0.886443 0.490568 0.179578 H\n0.113557 0.509432 0.820422 H\n0.386443 0.509432 0.320422 H\n0.613557 0.490568 0.679578 H\n0.687546 0.271369 0.054962 H\n0.312454 0.728631 0.945038 H\n0.187546 0.728631 0.445038 H\n0.812454 0.271369 0.554962 H\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 1.0664721886437984,
"density_atomic": 0.10724061315439894,
"volume": 484.89092397423497,
"volume_molar": 5.615541148883272,
"formula_full": "Li4 B24 H24",
"formula_reduced": "Li(BH)6",
"formula_anonymous": "AB6C6",
"energy": -270.23648894,
"energy_per_atom": -5.196855556538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.94048894,
"band_gap": 5.6377,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.449000Z",
"spacegroup": 14
},
{
"id": "mp-1202880",
"created_at": "2022-09-04T14:46:12.025475Z",
"structure_string": "Ba4 B32 H16 O60\n1.0\n8.069508 0.000000 0.000000\n0.000000 14.282344 0.000000\n-8.031747 0.000000 10.073369\nBa B H O\n4 32 16 60\ndirect\n0.798010 0.157866 0.877570 Ba\n0.798010 0.342134 0.377570 Ba\n0.201990 0.842134 0.122430 Ba\n0.201990 0.657866 0.622430 Ba\n0.384926 0.303546 0.381537 B\n0.384926 0.196454 0.881537 B\n0.615074 0.696454 0.618463 B\n0.615074 0.803546 0.118463 B\n0.217402 0.258411 0.147396 B\n0.217402 0.241589 0.647396 B\n0.782598 0.741589 0.852604 B\n0.782598 0.758411 0.352604 B\n0.323637 0.317832 0.008338 B\n0.323637 0.182168 0.508338 B\n0.676363 0.682168 0.991662 B\n0.676363 0.817832 0.491662 B\n0.120966 0.459414 0.876300 B\n0.120966 0.040586 0.376300 B\n0.879034 0.540586 0.123700 B\n0.879034 0.959414 0.623700 B\n0.060376 0.313463 0.747324 B\n0.060376 0.186537 0.247324 B\n0.939624 0.686537 0.252676 B\n0.939624 0.813463 0.752676 B\n0.683209 0.250367 0.607549 B\n0.683209 0.249633 0.107549 B\n0.316791 0.749633 0.392451 B\n0.316791 0.750367 0.892451 B\n0.679132 0.928032 0.002401 B\n0.679132 0.571968 0.502401 B\n0.320868 0.071968 0.997599 B\n0.320868 0.428032 0.497599 B\n0.446107 0.924528 0.749637 B\n0.446107 0.575472 0.249637 B\n0.553893 0.075472 0.250363 B\n0.553893 0.424528 0.750363 B\n0.903916 0.024572 0.116456 H\n0.903916 0.475428 0.616456 H\n0.096084 0.975428 0.883544 H\n0.096084 0.524572 0.383544 H\n0.225188 0.894397 0.556889 H\n0.225188 0.605603 0.056889 H\n0.774812 0.105603 0.443111 H\n0.774812 0.394397 0.943111 H\n0.441067 0.023081 0.638430 H\n0.441067 0.476919 0.138430 H\n0.558933 0.976919 0.361570 H\n0.558933 0.523081 0.861570 H\n0.949984 0.575447 0.790908 H\n0.949984 0.924553 0.290908 H\n0.050016 0.424553 0.209092 H\n0.050016 0.075447 0.709092 H\n0.611145 0.295600 0.492364 O\n0.611145 0.204400 0.992364 O\n0.388855 0.704400 0.507636 O\n0.388855 0.795600 0.007636 O\n0.289131 0.388469 0.389830 O\n0.289131 0.111531 0.889830 O\n0.710869 0.611531 0.610170 O\n0.710869 0.888469 0.110170 O\n0.361916 0.308745 0.259769 O\n0.361916 0.191255 0.759769 O\n0.638084 0.691255 0.740231 O\n0.638084 0.808745 0.240231 O\n0.195037 0.264062 0.032825 O\n0.195037 0.235938 0.532825 O\n0.804963 0.735938 0.967175 O\n0.804963 0.764062 0.467175 O\n0.274234 0.418134 0.995775 O\n0.274234 0.081866 0.495775 O\n0.725766 0.581866 0.004225 O\n0.725766 0.918134 0.504225 O\n0.515441 0.899706 0.874676 O\n0.515441 0.600294 0.374676 O\n0.484559 0.100294 0.125324 O\n0.484559 0.399706 0.625324 O\n0.023536 0.412911 0.757783 O\n0.023536 0.087089 0.257783 O\n0.976464 0.587089 0.242217 O\n0.976464 0.912911 0.742217 O\n0.268437 0.282865 0.878177 O\n0.268437 0.217135 0.378177 O\n0.731563 0.717135 0.121823 O\n0.731563 0.782865 0.621823 O\n0.081213 0.303711 0.642927 O\n0.081213 0.196289 0.142927 O\n0.918787 0.696289 0.357073 O\n0.918787 0.803711 0.857073 O\n0.889561 0.254448 0.721757 O\n0.889561 0.245552 0.221757 O\n0.110439 0.745552 0.278243 O\n0.110439 0.754448 0.778243 O\n0.550312 0.193601 0.613149 O\n0.550312 0.306399 0.113149 O\n0.449688 0.806399 0.386851 O\n0.449688 0.693601 0.886851 O\n0.822788 0.995900 0.025636 O\n0.822788 0.504100 0.525636 O\n0.177212 0.004100 0.974364 O\n0.177212 0.495900 0.474364 O\n0.287966 0.869092 0.645685 O\n0.287966 0.630908 0.145685 O\n0.712034 0.130908 0.354315 O\n0.712034 0.369092 0.854315 O\n0.532677 0.999709 0.732197 O\n0.532677 0.500291 0.232197 O\n0.467323 0.000291 0.267803 O\n0.467323 0.499709 0.767803 O\n0.071343 0.551830 0.878546 O\n0.071343 0.948170 0.378546 O\n0.928657 0.448170 0.121454 O\n0.928657 0.051830 0.621454 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Ba",
"B",
"H",
"O"
],
"chemical_system": "B-Ba-H-O",
"density": 2.6765975230867824,
"density_atomic": 0.09647098971426674,
"volume": 1160.9707781761954,
"volume_molar": 6.242437003949808,
"formula_full": "Ba4 B32 H16 O60",
"formula_reduced": "BaB8H4O15",
"formula_anonymous": "AB4C8D15",
"energy": -864.85582413,
"energy_per_atom": -7.721927001160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -823.63582413,
"band_gap": 5.6377,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.5586535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.651000Z",
"spacegroup": 14
},
{
"id": "mp-1191157",
"created_at": "2022-09-04T14:43:17.843221Z",
"structure_string": "Nd6 F18\n1.0\n3.556708 -6.160398 0.000000\n3.556708 6.160398 0.000000\n0.000000 0.000000 7.082529\nNd F\n6 18\ndirect\n0.330533 0.000000 0.500000 Nd\n0.000000 0.330533 0.500000 Nd\n0.669467 0.669467 0.500000 Nd\n0.669467 0.000000 0.000000 Nd\n0.000000 0.669467 0.000000 Nd\n0.330533 0.330533 0.000000 Nd\n0.347651 0.340193 0.333954 F\n0.659807 0.007457 0.333954 F\n0.992543 0.652349 0.333954 F\n0.340193 0.347651 0.666046 F\n0.007457 0.659807 0.666046 F\n0.652349 0.992543 0.666046 F\n0.652349 0.659807 0.833954 F\n0.340193 0.992543 0.833954 F\n0.007457 0.347651 0.833954 F\n0.659807 0.652349 0.166046 F\n0.992543 0.340193 0.166046 F\n0.347651 0.007457 0.166046 F\n0.333333 0.666667 0.483961 F\n0.666667 0.333333 0.516039 F\n0.666667 0.333333 0.983961 F\n0.333333 0.666667 0.016039 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Nd",
"F"
],
"chemical_system": "F-Nd",
"density": 6.460011549392619,
"density_atomic": 0.07732784399553139,
"volume": 310.3668582999276,
"volume_molar": 7.787803783004744,
"formula_full": "Nd6 F18",
"formula_reduced": "NdF3",
"formula_anonymous": "AB3",
"energy": -164.95531314000002,
"energy_per_atom": -6.8731380475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.63931314,
"band_gap": 5.6372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.744000Z",
"spacegroup": 182
},
{
"id": "mp-27612",
"created_at": "2022-09-04T14:39:23.589182Z",
"structure_string": "B8 H56 N16\n1.0\n5.194868 0.000000 0.000000\n0.000000 9.685164 0.000000\n0.000000 0.000000 12.738735\nB H N\n8 56 16\ndirect\n0.643731 0.396716 0.892639 B\n0.643731 0.103284 0.107361 B\n0.856269 0.896716 0.607361 B\n0.856269 0.603284 0.392639 B\n0.356269 0.603284 0.107361 B\n0.356269 0.896716 0.892639 B\n0.143731 0.103284 0.392639 B\n0.143731 0.396716 0.607361 B\n0.356137 0.721532 0.657089 H\n0.356137 0.778468 0.342911 H\n0.143863 0.221532 0.842911 H\n0.143863 0.278468 0.157089 H\n0.643863 0.278468 0.342911 H\n0.643863 0.221532 0.657089 H\n0.856137 0.778468 0.157089 H\n0.856137 0.721532 0.842911 H\n0.488075 0.590093 0.594721 H\n0.488075 0.909907 0.405279 H\n0.011925 0.090093 0.905279 H\n0.011925 0.409907 0.094721 H\n0.511925 0.409907 0.405279 H\n0.511925 0.090093 0.594721 H\n0.988075 0.909907 0.094721 H\n0.988075 0.590093 0.905279 H\n0.020712 0.568883 0.709120 H\n0.020712 0.931117 0.290880 H\n0.479288 0.068883 0.790880 H\n0.030433 0.608907 0.580432 H\n0.479288 0.431117 0.209120 H\n0.979288 0.068883 0.709120 H\n0.520712 0.931117 0.209120 H\n0.520712 0.568883 0.790880 H\n0.736964 0.332902 0.819759 H\n0.736964 0.167098 0.180241 H\n0.763036 0.832902 0.680241 H\n0.763036 0.667098 0.319759 H\n0.263036 0.667098 0.180241 H\n0.263036 0.832902 0.819759 H\n0.236964 0.167098 0.319759 H\n0.236964 0.332902 0.680241 H\n0.781759 0.390322 0.970640 H\n0.781759 0.109678 0.029360 H\n0.718241 0.890322 0.529360 H\n0.718241 0.609678 0.470640 H\n0.218241 0.609678 0.029360 H\n0.218241 0.890322 0.970640 H\n0.281759 0.109678 0.470640 H\n0.281759 0.390322 0.529360 H\n0.424090 0.358648 0.912546 H\n0.424090 0.141352 0.087454 H\n0.075910 0.858648 0.587454 H\n0.075910 0.641352 0.412546 H\n0.575910 0.641352 0.087454 H\n0.575910 0.858648 0.912546 H\n0.924090 0.141352 0.412546 H\n0.924090 0.358648 0.587454 H\n0.530433 0.608907 0.919568 H\n0.530433 0.891093 0.080432 H\n0.969567 0.108907 0.580432 H\n0.969567 0.391093 0.419568 H\n0.469567 0.391093 0.080432 H\n0.469567 0.108907 0.919568 H\n0.030433 0.891093 0.419568 H\n0.979288 0.431117 0.290880 H\n0.124767 0.555197 0.639055 N\n0.124767 0.944803 0.360945 N\n0.375233 0.055197 0.860945 N\n0.375233 0.444803 0.139055 N\n0.875233 0.444803 0.360945 N\n0.875233 0.055197 0.639055 N\n0.624767 0.944803 0.139055 N\n0.624767 0.555197 0.860945 N\n0.875921 0.615979 0.841837 N\n0.875921 0.884021 0.158163 N\n0.624079 0.115979 0.658163 N\n0.624079 0.384021 0.341837 N\n0.124079 0.384021 0.158163 N\n0.124079 0.115979 0.841837 N\n0.375921 0.884021 0.341837 N\n0.375921 0.615979 0.658163 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.9509430425842157,
"density_atomic": 0.1248194279762949,
"volume": 640.9258662457034,
"volume_molar": 4.824682229070699,
"formula_full": "B8 H56 N16",
"formula_reduced": "BH7N2",
"formula_anonymous": "AB2C7",
"energy": -394.91192592,
"energy_per_atom": -4.936399074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.13592592,
"band_gap": 5.6370000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.659000Z",
"spacegroup": 60
},
{
"id": "mp-697657",
"created_at": "2022-09-04T14:41:15.014344Z",
"structure_string": "Ca2 P8 H4 O24\n1.0\n9.806788 0.000000 0.000000\n0.000000 5.747776 0.000000\n0.000000 0.336306 8.940687\nCa P H O\n2 8 4 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.713109 0.284952 0.200210 P\n0.213109 0.715048 0.299790 P\n0.286891 0.715048 0.799790 P\n0.786891 0.284952 0.700210 P\n0.724216 0.611327 0.942087 P\n0.224216 0.388673 0.557913 P\n0.275784 0.388673 0.057913 P\n0.775784 0.611327 0.442087 P\n0.049346 0.188655 0.661703 H\n0.549346 0.811345 0.838297 H\n0.950654 0.811345 0.338297 H\n0.450654 0.188655 0.161703 H\n0.690998 0.136987 0.617501 O\n0.190998 0.863013 0.882499 O\n0.309002 0.863013 0.382499 O\n0.809002 0.136987 0.117501 O\n0.913838 0.185591 0.773003 O\n0.413838 0.814409 0.726997 O\n0.086162 0.814409 0.226997 O\n0.586162 0.185591 0.273003 O\n0.694332 0.420608 0.820670 O\n0.194332 0.579392 0.679330 O\n0.305668 0.579392 0.179330 O\n0.805668 0.420608 0.320670 O\n0.343495 0.501531 0.908971 O\n0.843495 0.498469 0.591029 O\n0.656505 0.498469 0.091029 O\n0.156505 0.501531 0.408971 O\n0.632600 0.824901 0.904015 O\n0.132600 0.175099 0.595985 O\n0.367400 0.175099 0.095985 O\n0.867400 0.824901 0.404015 O\n0.870325 0.670899 0.958227 O\n0.370325 0.329101 0.541773 O\n0.129675 0.329101 0.041773 O\n0.629675 0.670899 0.458227 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P",
"density": 2.359078760017596,
"density_atomic": 0.07540255877852331,
"volume": 503.961677369806,
"volume_molar": 7.986653049385995,
"formula_full": "Ca2 P8 H4 O24",
"formula_reduced": "CaP4(HO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -277.4080769,
"energy_per_atom": -7.30021255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.9200769,
"band_gap": 5.6369,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.706000Z",
"spacegroup": 14
},
{
"id": "mp-24195",
"created_at": "2022-09-04T14:41:59.247180Z",
"structure_string": "Mg4 P8 H64 O40\n1.0\n-5.223461 5.223461 10.232698\n5.223461 -5.223461 10.232698\n5.223461 5.223461 -10.232698\nMg P H O\n4 8 64 40\ndirect\n0.000000 0.500000 0.500000 Mg\n0.250000 0.250000 0.000000 Mg\n0.750000 0.750000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.125000 0.638085 0.013085 P\n0.388085 0.875000 0.013085 P\n0.861915 0.375000 0.986915 P\n0.625000 0.111915 0.986915 P\n0.125000 0.138085 0.513085 P\n0.888085 0.875000 0.513085 P\n0.361915 0.375000 0.486915 P\n0.625000 0.611915 0.486915 P\n0.510606 0.656591 0.493806 H\n0.483199 0.337215 0.493806 H\n0.843409 0.989394 0.506194 H\n0.739394 0.733199 0.645984 H\n0.087215 0.093409 0.354016 H\n0.406591 0.412785 0.645984 H\n0.766801 0.760606 0.354016 H\n0.162785 0.016801 0.506194 H\n0.239394 0.593409 0.006194 H\n0.266801 0.912785 0.006194 H\n0.906591 0.260606 0.993806 H\n0.010606 0.516801 0.854016 H\n0.662785 0.156591 0.145984 H\n0.343409 0.837215 0.854016 H\n0.983199 0.489394 0.145984 H\n0.587215 0.233199 0.993806 H\n0.469649 0.770491 0.188675 H\n0.219026 0.918183 0.188675 H\n0.729509 0.030351 0.811325 H\n0.780351 0.469026 0.800842 H\n0.668183 0.979509 0.199158 H\n0.520491 0.831817 0.800842 H\n0.030974 0.719649 0.199158 H\n0.581817 0.280974 0.811325 H\n0.280351 0.479509 0.311325 H\n0.530974 0.331817 0.311325 H\n0.020491 0.219649 0.688675 H\n0.969649 0.780974 0.699158 H\n0.924422 0.314316 0.499220 H\n0.081817 0.270491 0.300842 H\n0.719026 0.530351 0.300842 H\n0.168183 0.969026 0.688675 H\n0.526911 0.717354 0.302614 H\n0.275703 0.085260 0.302614 H\n0.782646 0.973089 0.697386 H\n0.723089 0.525703 0.690443 H\n0.835260 0.032646 0.309557 H\n0.467354 0.664740 0.690443 H\n0.974297 0.776911 0.309557 H\n0.414740 0.224297 0.697386 H\n0.223089 0.532646 0.197386 H\n0.474297 0.164740 0.197386 H\n0.967354 0.276911 0.802614 H\n0.026911 0.724297 0.809557 H\n0.914740 0.217354 0.190443 H\n0.282646 0.585260 0.809557 H\n0.775703 0.473089 0.190443 H\n0.335260 0.025703 0.802614 H\n0.434903 0.435684 0.110105 H\n0.175202 0.174422 0.110105 H\n0.064316 0.065097 0.889895 H\n0.815097 0.425202 0.500780 H\n0.424422 0.925202 0.610105 H\n0.675202 0.565097 0.000780 H\n0.564316 0.674422 0.999220 H\n0.825578 0.935684 0.000780 H\n0.934903 0.824798 0.999220 H\n0.685684 0.184903 0.610105 H\n0.574798 0.075578 0.389895 H\n0.315097 0.814316 0.389895 H\n0.325578 0.324798 0.889895 H\n0.074798 0.684903 0.499220 H\n0.185684 0.575578 0.500780 H\n0.229509 0.418183 0.699158 H\n0.582964 0.579572 0.321681 O\n0.238717 0.242109 0.321681 O\n0.920428 0.917036 0.678319 O\n0.667036 0.488717 0.496608 O\n0.992109 0.170428 0.503392 O\n0.329572 0.507891 0.496608 O\n0.011283 0.832964 0.503392 O\n0.257891 0.261283 0.678319 O\n0.167036 0.670428 0.178319 O\n0.511283 0.007891 0.178319 O\n0.829572 0.332964 0.821681 O\n0.082964 0.761283 0.003392 O\n0.757891 0.079572 0.996608 O\n0.420428 0.742109 0.003392 O\n0.738717 0.417036 0.996608 O\n0.492109 0.988717 0.821681 O\n0.749652 0.952980 0.196618 O\n0.946965 0.743638 0.196618 O\n0.547020 0.750348 0.803382 O\n0.500348 0.196965 0.703328 O\n0.493638 0.797020 0.296672 O\n0.702980 0.006362 0.703328 O\n0.303035 0.999652 0.296672 O\n0.756362 0.553035 0.803382 O\n0.000348 0.297020 0.303382 O\n0.803035 0.506362 0.303382 O\n0.202980 0.499652 0.696618 O\n0.249652 0.053035 0.796672 O\n0.256362 0.452980 0.203328 O\n0.047020 0.243638 0.796672 O\n0.446965 0.250348 0.203328 O\n0.993638 0.696965 0.696618 O\n0.647482 0.647482 0.000000 O\n0.397482 0.897482 0.500000 O\n0.602518 0.102518 0.500000 O\n0.852518 0.852518 0.000000 O\n0.102518 0.602518 0.500000 O\n0.352518 0.352518 0.000000 O\n0.147482 0.147482 0.000000 O\n0.897482 0.397482 0.500000 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 1.5604947154643338,
"density_atomic": 0.10387023831992788,
"volume": 1116.7780287815608,
"volume_molar": 5.79775386810163,
"formula_full": "Mg4 P8 H64 O40",
"formula_reduced": "MgP2(H8O5)2",
"formula_anonymous": "AB2C10D16",
"energy": -628.40263959,
"energy_per_atom": -5.417264134396552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.92263959,
"band_gap": 5.6363,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.900000Z",
"spacegroup": 142
},
{
"id": "mp-6413",
"created_at": "2022-09-04T14:40:21.776415Z",
"structure_string": "Li2 Dy2 P8 O24\n1.0\n3.565993 8.224913 0.000000\n-3.565993 8.224913 0.000000\n0.000000 5.713655 7.848274\nLi Dy P O\n2 2 8 24\ndirect\n0.793185 0.206815 0.250000 Li\n0.206815 0.793185 0.750000 Li\n0.296058 0.703942 0.250000 Dy\n0.703942 0.296058 0.750000 Dy\n0.795153 0.495404 0.306606 P\n0.504596 0.204847 0.193394 P\n0.204847 0.504596 0.693394 P\n0.495404 0.795153 0.806606 P\n0.188137 0.085863 0.383662 P\n0.914137 0.811863 0.116338 P\n0.811863 0.914137 0.616338 P\n0.085863 0.188137 0.883662 P\n0.741261 0.508036 0.476844 O\n0.491964 0.258739 0.023156 O\n0.258739 0.491964 0.523156 O\n0.508036 0.741261 0.976844 O\n0.654235 0.489667 0.272984 O\n0.510333 0.345765 0.227016 O\n0.345765 0.510333 0.727016 O\n0.489667 0.654235 0.772984 O\n0.899763 0.323061 0.815724 O\n0.676939 0.100237 0.684276 O\n0.100237 0.676939 0.184276 O\n0.323061 0.899763 0.315724 O\n0.062206 0.071164 0.071050 O\n0.928836 0.937794 0.428950 O\n0.937794 0.928836 0.928950 O\n0.071164 0.062206 0.571050 O\n0.166238 0.324463 0.846884 O\n0.675537 0.833762 0.653116 O\n0.833762 0.675537 0.153116 O\n0.324463 0.166238 0.346884 O\n0.282633 0.028097 0.767612 O\n0.971903 0.717367 0.732388 O\n0.717367 0.971903 0.232388 O\n0.028097 0.282633 0.267612 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Dy",
"P",
"O"
],
"chemical_system": "Dy-Li-O-P",
"density": 3.501057537070466,
"density_atomic": 0.07819636212494444,
"volume": 460.37947318416354,
"volume_molar": 7.701305529249106,
"formula_full": "Li2 Dy2 P8 O24",
"formula_reduced": "LiDy(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -280.57147243,
"energy_per_atom": -7.7936520119444435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.08347243,
"band_gap": 5.6359,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.610000Z",
"spacegroup": 15
}
]
}