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=-elements&page=10123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10121",
"results": [
{
"id": "mp-849230",
"created_at": "2022-09-04T14:45:53.228523Z",
"structure_string": "Ba4 P16 O44\n1.0\n9.189107 0.000000 0.000000\n0.000000 11.040718 0.000000\n0.000000 8.425086 11.842853\nBa P O\n4 16 44\ndirect\n0.012447 0.261348 0.784904 Ba\n0.512447 0.738652 0.715096 Ba\n0.487553 0.261348 0.284904 Ba\n0.987553 0.738652 0.215096 Ba\n0.430624 0.313966 0.841432 P\n0.390348 0.848237 0.228419 P\n0.930624 0.686034 0.658568 P\n0.012143 0.852378 0.419816 P\n0.350494 0.828706 0.440636 P\n0.850494 0.171294 0.059364 P\n0.512143 0.147622 0.080184 P\n0.890348 0.151763 0.271581 P\n0.109652 0.848237 0.728419 P\n0.487857 0.852378 0.919816 P\n0.149506 0.828706 0.940636 P\n0.649506 0.171294 0.559364 P\n0.987857 0.147622 0.580184 P\n0.069376 0.313966 0.341432 P\n0.609652 0.151763 0.771581 P\n0.569376 0.686034 0.158568 P\n0.555117 0.284362 0.774531 O\n0.456201 0.162125 0.971329 O\n0.284951 0.300539 0.804506 O\n0.908970 0.286572 0.945792 O\n0.980471 0.555062 0.663084 O\n0.245688 0.905618 0.176205 O\n0.924047 0.778515 0.381111 O\n0.399553 0.776887 0.358703 O\n0.877624 0.010051 0.117342 O\n0.520240 0.968901 0.170144 O\n0.174126 0.799949 0.442848 O\n0.480471 0.444938 0.836916 O\n0.408970 0.713428 0.554208 O\n0.784951 0.699461 0.695494 O\n0.956201 0.837875 0.528671 O\n0.055117 0.715638 0.725469 O\n0.674126 0.200051 0.057152 O\n0.020240 0.031099 0.329856 O\n0.377624 0.989949 0.382658 O\n0.899553 0.223113 0.141297 O\n0.424047 0.221485 0.118889 O\n0.745688 0.094382 0.323795 O\n0.254312 0.905618 0.676205 O\n0.575953 0.778515 0.881111 O\n0.100447 0.776887 0.858703 O\n0.622376 0.010051 0.617342 O\n0.979760 0.968901 0.670144 O\n0.325874 0.799949 0.942848 O\n0.944883 0.284362 0.274531 O\n0.043799 0.162125 0.471329 O\n0.215049 0.300539 0.304506 O\n0.591030 0.286572 0.445792 O\n0.519529 0.555062 0.163084 O\n0.825874 0.200051 0.557152 O\n0.479760 0.031099 0.829856 O\n0.122376 0.989949 0.882658 O\n0.600447 0.223113 0.641297 O\n0.075953 0.221485 0.618889 O\n0.754312 0.094382 0.823795 O\n0.019529 0.444938 0.336916 O\n0.091030 0.713428 0.054208 O\n0.715049 0.699461 0.195494 O\n0.543799 0.837875 0.028671 O\n0.444883 0.715638 0.225469 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.417005410573183,
"density_atomic": 0.053266358713595634,
"volume": 1201.5088236858346,
"volume_molar": 11.30571134471581,
"formula_full": "Ba4 P16 O44",
"formula_reduced": "BaP4O11",
"formula_anonymous": "AB4C11",
"energy": -488.48182624,
"energy_per_atom": -7.632528535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.25382624,
"band_gap": 5.1405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.107000Z",
"spacegroup": 14
},
{
"id": "mp-1204451",
"created_at": "2022-09-04T14:44:26.223165Z",
"structure_string": "Ba10 P6 O26\n1.0\n5.170548 -8.955652 0.000000\n5.170548 8.955652 0.000000\n0.000000 0.000000 7.807258\nBa P O\n10 6 26\ndirect\n0.760168 0.742433 0.754847 Ba\n0.982265 0.239832 0.754847 Ba\n0.257567 0.017735 0.754847 Ba\n0.239832 0.257567 0.254847 Ba\n0.017735 0.760168 0.254847 Ba\n0.742433 0.982265 0.254847 Ba\n0.666667 0.333333 0.500705 Ba\n0.333333 0.666667 0.000705 Ba\n0.666667 0.333333 0.001984 Ba\n0.333333 0.666667 0.501984 Ba\n0.597903 0.967700 0.749397 P\n0.369797 0.402097 0.749397 P\n0.032300 0.630203 0.749397 P\n0.402097 0.032300 0.249397 P\n0.630203 0.597903 0.249397 P\n0.967700 0.369797 0.249397 P\n0.457883 0.576148 0.756889 O\n0.118264 0.542117 0.756889 O\n0.423852 0.881736 0.756889 O\n0.542117 0.423852 0.256889 O\n0.881736 0.457883 0.256889 O\n0.576148 0.118264 0.256889 O\n0.924877 0.265266 0.409202 O\n0.340389 0.075123 0.409202 O\n0.734734 0.659611 0.409202 O\n0.075123 0.734734 0.909202 O\n0.659611 0.924877 0.909202 O\n0.265266 0.340389 0.909202 O\n0.352952 0.083924 0.086041 O\n0.730971 0.647048 0.086041 O\n0.916076 0.269029 0.086041 O\n0.647048 0.916076 0.586041 O\n0.269029 0.352952 0.586041 O\n0.083924 0.730971 0.586041 O\n0.480163 0.340818 0.745685 O\n0.860655 0.519837 0.745685 O\n0.659182 0.139345 0.745685 O\n0.519837 0.659182 0.245685 O\n0.139345 0.480163 0.245685 O\n0.340818 0.860655 0.245685 O\n0.000000 0.000000 0.654199 O\n0.000000 0.000000 0.154199 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 4.536022603932969,
"density_atomic": 0.05808807437513381,
"volume": 723.039977685665,
"volume_molar": 10.367258382691272,
"formula_full": "Ba10 P6 O26",
"formula_reduced": "Ba5P3O13",
"formula_anonymous": "A3B5C13",
"energy": -314.47748340000004,
"energy_per_atom": -7.487559128571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.6154834,
"band_gap": 0.2090999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0016346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.757000Z",
"spacegroup": 173
},
{
"id": "mp-733580",
"created_at": "2022-09-04T14:43:09.871975Z",
"structure_string": "Ba12 P12 O48\n1.0\n5.309123 0.000000 0.000000\n0.000000 14.068582 0.000000\n0.000000 0.000000 16.102253\nBa P O\n12 12 48\ndirect\n0.253190 0.614941 0.913542 Ba\n0.746810 0.385059 0.413542 Ba\n0.753190 0.885059 0.413542 Ba\n0.246810 0.114941 0.913542 Ba\n0.238325 0.629325 0.579547 Ba\n0.761675 0.370675 0.079547 Ba\n0.738325 0.870675 0.079547 Ba\n0.261675 0.129325 0.579547 Ba\n0.779995 0.871910 0.752076 Ba\n0.220005 0.128090 0.252076 Ba\n0.279995 0.628090 0.252076 Ba\n0.720005 0.371910 0.752076 Ba\n0.268833 0.868770 0.914585 P\n0.731167 0.131230 0.414585 P\n0.768833 0.631230 0.414585 P\n0.231167 0.368770 0.914585 P\n0.715522 0.620999 0.750879 P\n0.284478 0.379001 0.250879 P\n0.215522 0.879001 0.250879 P\n0.784478 0.120999 0.750879 P\n0.304304 0.880495 0.583477 P\n0.695696 0.119505 0.083477 P\n0.804304 0.619505 0.083477 P\n0.195696 0.380495 0.583477 P\n0.315177 0.932583 0.991511 O\n0.684823 0.067417 0.491511 O\n0.815177 0.567417 0.491511 O\n0.184823 0.432583 0.991511 O\n0.214086 0.930276 0.836983 O\n0.785914 0.069724 0.336983 O\n0.714086 0.569724 0.336983 O\n0.285914 0.430276 0.836983 O\n0.035408 0.803477 0.927407 O\n0.964592 0.196523 0.427407 O\n0.535408 0.696523 0.427407 O\n0.464592 0.303477 0.927407 O\n0.509167 0.806603 0.903102 O\n0.490833 0.193397 0.403102 O\n0.009167 0.693397 0.403102 O\n0.990833 0.306603 0.903102 O\n0.491818 0.690176 0.770078 O\n0.508182 0.309824 0.270078 O\n0.991818 0.809824 0.270078 O\n0.008182 0.190176 0.770078 O\n0.951019 0.678993 0.726002 O\n0.048981 0.321007 0.226002 O\n0.451019 0.821007 0.226002 O\n0.548981 0.178993 0.726002 O\n0.782203 0.559649 0.827223 O\n0.217797 0.440351 0.327223 O\n0.282203 0.940351 0.327223 O\n0.717797 0.059649 0.827223 O\n0.615843 0.558386 0.678938 O\n0.384157 0.441614 0.178938 O\n0.115843 0.941614 0.178938 O\n0.884157 0.058386 0.678938 O\n0.396066 0.947555 0.653410 O\n0.603934 0.052445 0.153410 O\n0.896066 0.552445 0.153410 O\n0.103934 0.447555 0.653410 O\n0.212627 0.937679 0.507389 O\n0.787373 0.062321 0.007389 O\n0.712627 0.562321 0.007389 O\n0.287373 0.437679 0.507389 O\n0.078990 0.818613 0.611631 O\n0.921010 0.181387 0.111631 O\n0.578990 0.681387 0.111631 O\n0.421010 0.318613 0.611631 O\n0.533984 0.815873 0.562222 O\n0.466016 0.184127 0.062222 O\n0.033984 0.684127 0.062222 O\n0.966016 0.315873 0.562222 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.848723677547317,
"density_atomic": 0.05986496557529183,
"volume": 1202.706780302847,
"volume_molar": 10.05954100554186,
"formula_full": "Ba12 P12 O48",
"formula_reduced": "BaPO4",
"formula_anonymous": "ABC4",
"energy": -528.90098817,
"energy_per_atom": -7.345847057916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.92498817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0009602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.324000Z",
"spacegroup": 33
},
{
"id": "mp-3857",
"created_at": "2022-09-04T14:43:12.020700Z",
"structure_string": "Ba3 P2 O8\n1.0\n7.310260 -2.844537 0.000000\n7.310260 2.844537 0.000000\n6.203406 0.000000 4.800943\nBa P O\n3 2 8\ndirect\n0.210123 0.210123 0.210123 Ba\n0.789877 0.789877 0.789877 Ba\n0.000000 0.000000 0.000000 Ba\n0.407373 0.407373 0.407373 P\n0.592627 0.592627 0.592627 P\n0.282653 0.282653 0.731468 O\n0.731468 0.282653 0.282653 O\n0.282653 0.731468 0.282653 O\n0.717347 0.268532 0.717347 O\n0.717347 0.717347 0.268532 O\n0.665132 0.665132 0.665132 O\n0.334868 0.334868 0.334868 O\n0.268532 0.717347 0.717347 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 5.005985670254005,
"density_atomic": 0.0651092055427937,
"volume": 199.66454653567558,
"volume_molar": 9.249292338610836,
"formula_full": "Ba3 P2 O8",
"formula_reduced": "Ba3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -98.99838815,
"energy_per_atom": -7.615260626923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.50238815,
"band_gap": 5.1422,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.989000Z",
"spacegroup": 166
},
{
"id": "mp-1191385",
"created_at": "2022-09-04T14:40:17.984944Z",
"structure_string": "Ba2 P4 O16\n1.0\n7.284301 0.000000 0.000000\n-2.251575 7.059689 0.000000\n-1.061066 -2.441651 7.600016\nBa P O\n2 4 16\ndirect\n0.741469 0.709774 0.895879 Ba\n0.258531 0.290226 0.104121 Ba\n0.287832 0.201659 0.575285 P\n0.712168 0.798341 0.424715 P\n0.234043 0.721953 0.895690 P\n0.765957 0.278047 0.104310 P\n0.386490 0.790746 0.785332 O\n0.613510 0.209254 0.214668 O\n0.835276 0.111646 0.011444 O\n0.164724 0.888354 0.988556 O\n0.643230 0.348684 0.979333 O\n0.356770 0.651316 0.020667 O\n0.828401 0.840127 0.611503 O\n0.171599 0.159873 0.388497 O\n0.044141 0.546739 0.785814 O\n0.955859 0.453261 0.214186 O\n0.165606 0.210478 0.718113 O\n0.834394 0.789522 0.281887 O\n0.354606 0.020748 0.574210 O\n0.645394 0.979252 0.425790 O\n0.467694 0.394146 0.626923 O\n0.532306 0.605854 0.373077 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.7809742265239006,
"density_atomic": 0.05629045011395941,
"volume": 390.8300600805507,
"volume_molar": 10.698334704746971,
"formula_full": "Ba2 P4 O16",
"formula_reduced": "Ba(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -152.52391971999998,
"energy_per_atom": -6.932905441818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.53191972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0009818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.682000Z",
"spacegroup": 2
},
{
"id": "mp-1182637",
"created_at": "2022-09-04T14:40:05.296778Z",
"structure_string": "Ba6 P12 O48\n1.0\n8.019662 0.000000 0.000000\n-2.015096 11.460832 0.000000\n-1.996949 -4.056058 12.314015\nBa P O\n6 12 48\ndirect\n0.008644 0.828275 0.739456 Ba\n0.991356 0.171725 0.260544 Ba\n0.549063 0.042243 0.694172 Ba\n0.450937 0.957757 0.305828 Ba\n0.199423 0.631267 0.976832 Ba\n0.800577 0.368733 0.023168 Ba\n0.820105 0.711034 0.960511 P\n0.179895 0.288966 0.039489 P\n0.634116 0.884882 0.071373 P\n0.365884 0.115118 0.928627 P\n0.536110 0.781013 0.838824 P\n0.463890 0.218987 0.161176 P\n0.196945 0.812681 0.483577 P\n0.803055 0.187319 0.516423 P\n0.941323 0.876103 0.339311 P\n0.058677 0.123897 0.660689 P\n0.078912 0.660039 0.256566 P\n0.921088 0.339961 0.743434 P\n0.599622 0.897281 0.950137 O\n0.400378 0.102719 0.049863 O\n0.640219 0.681977 0.872762 O\n0.359781 0.318023 0.127238 O\n0.788263 0.810846 0.064524 O\n0.211737 0.189154 0.935476 O\n0.928895 0.738666 0.261447 O\n0.071105 0.261334 0.738553 O\n0.154639 0.684435 0.385269 O\n0.845361 0.315565 0.614731 O\n0.025010 0.865315 0.456541 O\n0.974990 0.134685 0.543459 O\n0.842011 0.597911 0.989763 O\n0.157989 0.402089 0.010237 O\n0.970037 0.768989 0.920557 O\n0.029963 0.231011 0.079443 O\n0.703638 0.009369 0.152481 O\n0.296362 0.990631 0.847519 O\n0.476620 0.807504 0.088346 O\n0.523380 0.192496 0.911654 O\n0.347512 0.724414 0.819501 O\n0.652488 0.275586 0.180499 O\n0.613204 0.824724 0.753782 O\n0.386796 0.175276 0.246218 O\n0.356933 0.896556 0.476559 O\n0.643067 0.103444 0.523441 O\n0.194348 0.784860 0.588090 O\n0.805652 0.215140 0.411910 O\n0.074408 0.969457 0.313875 O\n0.925592 0.030543 0.686125 O\n0.762672 0.894842 0.339182 O\n0.237328 0.105158 0.660818 O\n0.990663 0.527471 0.208962 O\n0.009337 0.472529 0.791038 O\n0.217001 0.715884 0.206898 O\n0.782999 0.284116 0.793102 O\n0.840397 0.011087 0.847141 O\n0.159603 0.988913 0.152859 O\n0.720400 0.781531 0.557858 O\n0.279600 0.218469 0.442142 O\n0.522132 0.526497 0.049620 O\n0.477868 0.473503 0.950380 O\n0.854570 0.550084 0.552785 O\n0.145430 0.449916 0.447215 O\n0.755554 0.512278 0.458281 O\n0.244446 0.487722 0.541719 O\n0.653653 0.579404 0.432991 O\n0.346347 0.420596 0.567009 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.880940498354348,
"density_atomic": 0.058313894410523065,
"volume": 1131.8057328733294,
"volume_molar": 10.327111267179015,
"formula_full": "Ba6 P12 O48",
"formula_reduced": "Ba(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -435.32171251,
"energy_per_atom": -6.595783522878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.32171251,
"band_gap": 0.2647,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0014442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.897000Z",
"spacegroup": 2
},
{
"id": "mp-2983",
"created_at": "2022-09-04T14:40:03.176762Z",
"structure_string": "Ba12 P24 N48\n1.0\n10.341605 0.000000 0.000000\n0.000000 10.341605 0.000000\n0.000000 0.000000 10.341605\nBa P N\n12 24 48\ndirect\n0.367700 0.132300 0.867700 Ba\n0.132300 0.867700 0.367700 Ba\n0.867700 0.367700 0.132300 Ba\n0.632300 0.632300 0.632300 Ba\n0.632300 0.867700 0.132300 Ba\n0.867700 0.132300 0.632300 Ba\n0.132300 0.632300 0.867700 Ba\n0.367700 0.367700 0.367700 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.684398 0.333339 0.392552 P\n0.184398 0.166661 0.607448 P\n0.315602 0.833339 0.107448 P\n0.166661 0.607448 0.184398 P\n0.107448 0.315602 0.833339 P\n0.607448 0.184398 0.166661 P\n0.333339 0.392552 0.684398 P\n0.392552 0.684398 0.333339 P\n0.833339 0.107448 0.315602 P\n0.666661 0.892552 0.815602 P\n0.892552 0.815602 0.666661 P\n0.815602 0.666661 0.892552 P\n0.315602 0.666661 0.607448 P\n0.815602 0.833339 0.392552 P\n0.684398 0.166661 0.892552 P\n0.833339 0.392552 0.815602 P\n0.892552 0.684398 0.166661 P\n0.392552 0.815602 0.833339 P\n0.666661 0.607448 0.315602 P\n0.607448 0.315602 0.666661 P\n0.166661 0.892552 0.684398 P\n0.333339 0.107448 0.184398 P\n0.107448 0.184398 0.333339 P\n0.184398 0.333339 0.107448 P\n0.719636 0.488603 0.408663 N\n0.219636 0.011397 0.591337 N\n0.280364 0.988603 0.091337 N\n0.011397 0.591337 0.219636 N\n0.091337 0.280364 0.988603 N\n0.591337 0.219636 0.011397 N\n0.488603 0.408663 0.719636 N\n0.408663 0.719636 0.488603 N\n0.988603 0.091337 0.280364 N\n0.511397 0.908663 0.780364 N\n0.908663 0.780364 0.511397 N\n0.780364 0.511397 0.908663 N\n0.280364 0.511397 0.591337 N\n0.780364 0.988603 0.408663 N\n0.719636 0.011397 0.908663 N\n0.988603 0.408663 0.780364 N\n0.908663 0.719636 0.011397 N\n0.408663 0.780364 0.988603 N\n0.511397 0.591337 0.280364 N\n0.591337 0.280364 0.511397 N\n0.180660 0.750916 0.610669 N\n0.011397 0.908663 0.719636 N\n0.091337 0.219636 0.488603 N\n0.219636 0.488603 0.091337 N\n0.819340 0.249084 0.389331 N\n0.319340 0.250916 0.610669 N\n0.180660 0.749084 0.110669 N\n0.250916 0.610669 0.319340 N\n0.110669 0.180660 0.749084 N\n0.610669 0.319340 0.250916 N\n0.249084 0.389331 0.819340 N\n0.389331 0.819340 0.249084 N\n0.749084 0.110669 0.180660 N\n0.750916 0.889331 0.680660 N\n0.889331 0.680660 0.750916 N\n0.680660 0.750916 0.889331 N\n0.319340 0.249084 0.110669 N\n0.110669 0.319340 0.249084 N\n0.249084 0.110669 0.319340 N\n0.250916 0.889331 0.819340 N\n0.610669 0.180660 0.750916 N\n0.750916 0.610669 0.180660 N\n0.389331 0.680660 0.749084 N\n0.889331 0.819340 0.250916 N\n0.749084 0.389331 0.680660 N\n0.819340 0.250916 0.889331 N\n0.680660 0.749084 0.389331 N\n0.488603 0.091337 0.219636 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"P",
"N"
],
"chemical_system": "Ba-N-P",
"density": 4.599594788831356,
"density_atomic": 0.07594784383810739,
"volume": 1106.0221825264298,
"volume_molar": 7.9293110319721105,
"formula_full": "Ba12 P24 N48",
"formula_reduced": "Ba(PN2)2",
"formula_anonymous": "AB2C4",
"energy": -640.42679111,
"energy_per_atom": -7.624128465595238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.09879111,
"band_gap": 3.8112999999999992,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.650000Z",
"spacegroup": 205
},
{
"id": "mp-1013533",
"created_at": "2022-09-04T14:42:39.644894Z",
"structure_string": "Ba3 P1 N1\n1.0\n5.450726 0.000000 0.000000\n0.000000 5.450726 0.000000\n0.000000 0.000000 5.450726\nBa P N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"N"
],
"chemical_system": "Ba-N-P",
"density": 4.685604401877897,
"density_atomic": 0.030874998889442038,
"volume": 161.94332566307529,
"volume_molar": 19.504910045711195,
"formula_full": "Ba3 P1 N1",
"formula_reduced": "Ba3PN",
"formula_anonymous": "ABC3",
"energy": -22.69205882,
"energy_per_atom": -4.538411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.33105882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.441000Z",
"spacegroup": 221
},
{
"id": "mp-1013707",
"created_at": "2022-09-04T14:40:27.617584Z",
"structure_string": "Ba3 P1 N1\n1.0\n6.060050 0.000000 0.000000\n0.000000 6.060050 0.000000\n0.000000 0.000000 6.060050\nBa P N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"N"
],
"chemical_system": "Ba-N-P",
"density": 3.4095734485240574,
"density_atomic": 0.022466808421654414,
"volume": 222.55052458545018,
"volume_molar": 26.80461170530843,
"formula_full": "Ba3 P1 N1",
"formula_reduced": "Ba3PN",
"formula_anonymous": "ABC3",
"energy": -18.22415158,
"energy_per_atom": -3.644830316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.86315158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.324000Z",
"spacegroup": 221
},
{
"id": "mp-9078",
"created_at": "2022-09-04T14:43:06.588250Z",
"structure_string": "Ba4 P4 Ir4\n1.0\n6.550922 0.000000 0.000000\n0.000000 6.550922 0.000000\n0.000000 0.000000 6.550922\nBa P Ir\n4 4 4\ndirect\n0.626288 0.373712 0.873712 Ba\n0.373712 0.873712 0.626288 Ba\n0.126288 0.126288 0.126288 Ba\n0.873712 0.626288 0.373712 Ba\n0.154162 0.345838 0.654162 P\n0.654162 0.154162 0.345838 P\n0.345838 0.654162 0.154162 P\n0.845838 0.845838 0.845838 P\n0.596699 0.903301 0.096699 Ir\n0.096699 0.596699 0.903301 Ir\n0.403301 0.403301 0.403301 Ir\n0.903301 0.096699 0.596699 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"P",
"Ir"
],
"chemical_system": "Ba-Ir-P",
"density": 8.517820228285109,
"density_atomic": 0.042684869768636995,
"volume": 281.1300600199344,
"volume_molar": 14.108373277560776,
"formula_full": "Ba4 P4 Ir4",
"formula_reduced": "BaPIr",
"formula_anonymous": "ABC",
"energy": -75.65755336,
"energy_per_atom": -6.304796113333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.65755336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.272000Z",
"spacegroup": 198
},
{
"id": "mp-11169",
"created_at": "2022-09-04T14:48:15.472500Z",
"structure_string": "Ba1 P2 Ir2\n1.0\n-1.995365 1.995365 6.396127\n1.995365 -1.995365 6.396127\n1.995365 1.995365 -6.396127\nBa P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648623 0.648623 0.000000 P\n0.351377 0.351377 0.000000 P\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"Ir"
],
"chemical_system": "Ba-Ir-P",
"density": 9.515319226555592,
"density_atomic": 0.04908493659281791,
"volume": 101.86424485942187,
"volume_molar": 12.268816419090898,
"formula_full": "Ba1 P2 Ir2",
"formula_reduced": "Ba(PIr)2",
"formula_anonymous": "AB2C2",
"energy": -34.65309461,
"energy_per_atom": -6.930618921999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.65309461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.337000Z",
"spacegroup": 139
},
{
"id": "mp-1188687",
"created_at": "2022-09-04T14:41:55.412441Z",
"structure_string": "Ba4 P14 I2\n1.0\n7.038904 0.000000 0.000000\n0.000000 6.460412 0.000000\n0.000000 1.256525 12.184809\nBa P I\n4 14 2\ndirect\n0.750000 0.302801 0.049672 Ba\n0.250000 0.697199 0.950328 Ba\n0.750000 0.075242 0.638852 Ba\n0.250000 0.924758 0.361148 Ba\n0.750000 0.500906 0.446588 P\n0.250000 0.499094 0.553412 P\n0.750000 0.834792 0.224965 P\n0.250000 0.165208 0.775035 P\n0.750000 0.834756 0.404467 P\n0.250000 0.165244 0.595533 P\n0.507296 0.632218 0.200382 P\n0.007296 0.367782 0.799618 P\n0.492704 0.367782 0.799618 P\n0.992704 0.632218 0.200382 P\n0.582811 0.366791 0.314310 P\n0.082811 0.633209 0.685690 P\n0.417189 0.633209 0.685690 P\n0.917189 0.366791 0.314310 P\n0.750000 0.843421 0.913077 I\n0.250000 0.156579 0.086923 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"P",
"I"
],
"chemical_system": "Ba-I-P",
"density": 3.706353987437671,
"density_atomic": 0.03609491409105069,
"volume": 554.094683521044,
"volume_molar": 16.684180892656897,
"formula_full": "Ba4 P14 I2",
"formula_reduced": "Ba2P7I",
"formula_anonymous": "AB2C7",
"energy": -101.64895529,
"energy_per_atom": -5.0824477645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.89095529,
"band_gap": 1.7662999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014059,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.845000Z",
"spacegroup": 11
}
]
}