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=-decomposes_to&page=12155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12153",
"results": [
{
"id": "mp-1099812",
"created_at": "2022-09-04T14:44:18.823894Z",
"structure_string": "Ba16 Sr16 Co8 Cu24 O80\n1.0\n0.037020 0.011028 11.256016\n11.205442 -0.003024 0.038694\n-5.625116 16.228002 -5.632457\nBa Sr Co Cu O\n16 16 8 24 80\ndirect\n0.305993 0.055190 0.117696 Ba\n0.304204 0.059349 0.618031 Ba\n0.305015 0.557224 0.115820 Ba\n0.805809 0.059449 0.117387 Ba\n0.808193 0.552666 0.115685 Ba\n0.189356 0.946402 0.387171 Ba\n0.186905 0.942124 0.878071 Ba\n0.686503 0.437265 0.876393 Ba\n0.053786 0.313315 0.119066 Ba\n0.058590 0.808378 0.115720 Ba\n0.558642 0.310977 0.119714 Ba\n0.554484 0.810570 0.117095 Ba\n0.441322 0.688682 0.385157 Ba\n0.437677 0.690566 0.878597 Ba\n0.938526 0.690189 0.385828 Ba\n0.934201 0.687955 0.875937 Ba\n0.306832 0.552115 0.607964 Sr\n0.808047 0.060273 0.610331 Sr\n0.801989 0.555156 0.607904 Sr\n0.197685 0.445313 0.394499 Sr\n0.191761 0.438426 0.885234 Sr\n0.697195 0.446145 0.394755 Sr\n0.699963 0.948788 0.394012 Sr\n0.689934 0.944113 0.884544 Sr\n0.053316 0.306668 0.608679 Sr\n0.052219 0.799488 0.607129 Sr\n0.558401 0.307538 0.609066 Sr\n0.553691 0.798473 0.608463 Sr\n0.450749 0.199497 0.393910 Sr\n0.440977 0.193657 0.888767 Sr\n0.946518 0.197268 0.394528 Sr\n0.945289 0.197197 0.887538 Sr\n0.990574 0.998332 0.990197 Co\n0.993187 0.493506 0.987781 Co\n0.493748 0.995454 0.989673 Co\n0.503408 0.002404 0.503317 Co\n0.493251 0.494150 0.990557 Co\n0.240491 0.742680 0.985365 Co\n0.741369 0.240879 0.984503 Co\n0.745398 0.748505 0.996287 Co\n0.000847 0.003783 0.505448 Cu\n0.002812 0.500439 0.502759 Cu\n0.502260 0.500422 0.502470 Cu\n0.246151 0.247641 0.994622 Cu\n0.252664 0.252336 0.502779 Cu\n0.252164 0.751063 0.504489 Cu\n0.752743 0.252177 0.502040 Cu\n0.752244 0.754728 0.506567 Cu\n0.118484 0.108089 0.254413 Cu\n0.108946 0.101250 0.747492 Cu\n0.120942 0.600068 0.254738 Cu\n0.114199 0.591001 0.745162 Cu\n0.620627 0.106194 0.257038 Cu\n0.617072 0.094992 0.747950 Cu\n0.619291 0.604053 0.252351 Cu\n0.614762 0.602283 0.746787 Cu\n0.370121 0.393402 0.252780 Cu\n0.361948 0.399048 0.747354 Cu\n0.374874 0.906001 0.258277 Cu\n0.367043 0.903801 0.748800 Cu\n0.870742 0.395326 0.257976 Cu\n0.866850 0.394005 0.744118 Cu\n0.865280 0.903120 0.252137 Cu\n0.858796 0.909052 0.749020 Cu\n0.120702 0.130365 0.499467 O\n0.109290 0.116196 0.995032 O\n0.127914 0.625123 0.501456 O\n0.117280 0.618723 0.991202 O\n0.626731 0.127084 0.497626 O\n0.618596 0.117887 0.989531 O\n0.625860 0.626381 0.500298 O\n0.611255 0.613973 0.995098 O\n0.112403 0.380790 0.995786 O\n0.128326 0.376582 0.504461 O\n0.129138 0.863975 0.996539 O\n0.123177 0.876410 0.508046 O\n0.629474 0.359607 0.995797 O\n0.627687 0.378012 0.505527 O\n0.616452 0.881208 0.997118 O\n0.624345 0.886637 0.508490 O\n0.384941 0.121152 0.499895 O\n0.381299 0.114359 0.994210 O\n0.372716 0.619701 0.500138 O\n0.357296 0.628913 0.992977 O\n0.873283 0.123986 0.497397 O\n0.861512 0.128826 0.992972 O\n0.870954 0.623685 0.500874 O\n0.876103 0.613791 0.992986 O\n0.378827 0.381329 0.996887 O\n0.378682 0.375976 0.504296 O\n0.372828 0.876643 0.998763 O\n0.378879 0.876835 0.508639 O\n0.873702 0.373086 0.996089 O\n0.876734 0.378827 0.506110 O\n0.879153 0.885055 0.997589 O\n0.873602 0.881421 0.508208 O\n0.068286 0.085107 0.142759 O\n0.059809 0.091464 0.638209 O\n0.076164 0.584221 0.145170 O\n0.080784 0.584161 0.637361 O\n0.573980 0.084923 0.146311 O\n0.580763 0.091499 0.640483 O\n0.574390 0.579044 0.140277 O\n0.574704 0.585572 0.637315 O\n0.442396 0.408651 0.362572 O\n0.428661 0.412091 0.860384 O\n0.444155 0.923281 0.368489 O\n0.433281 0.922409 0.860249 O\n0.942423 0.411180 0.367758 O\n0.937750 0.410356 0.855663 O\n0.926984 0.919154 0.362422 O\n0.927452 0.928308 0.862414 O\n0.315971 0.307187 0.139255 O\n0.320715 0.310044 0.636514 O\n0.328076 0.811166 0.149145 O\n0.331998 0.800919 0.642007 O\n0.819359 0.309051 0.147301 O\n0.822005 0.298711 0.634934 O\n0.820522 0.810805 0.138508 O\n0.826626 0.805280 0.641537 O\n0.192136 0.202792 0.363849 O\n0.183787 0.192718 0.860575 O\n0.181328 0.694844 0.363807 O\n0.179425 0.687264 0.857499 O\n0.692340 0.205468 0.365476 O\n0.694940 0.186694 0.859326 O\n0.678019 0.706060 0.359856 O\n0.679043 0.696461 0.859472 O\n0.470091 0.049958 0.261142 O\n0.466861 0.050131 0.758622 O\n0.474546 0.521266 0.249073 O\n0.461185 0.530867 0.741077 O\n0.972499 0.044255 0.262116 O\n0.952338 0.053871 0.750644 O\n0.974007 0.521345 0.250503 O\n0.956224 0.532247 0.736141 O\n0.225701 0.465698 0.262691 O\n0.203962 0.443696 0.748625 O\n0.223082 0.974119 0.251122 O\n0.206400 0.958379 0.736216 O\n0.725717 0.471224 0.264500 O\n0.713704 0.460278 0.740520 O\n0.715206 0.964627 0.259267 O\n0.695995 0.938024 0.745405 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.576784511506165,
"density_atomic": 0.07033670329229662,
"volume": 2047.2952706012184,
"volume_molar": 8.56187520614085,
"formula_full": "Ba16 Sr16 Co8 Cu24 O80",
"formula_reduced": "Ba2Sr2CoCu3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -883.1039088,
"energy_per_atom": -6.132666033333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -815.0399088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9359997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.624000Z",
"spacegroup": 1
},
{
"id": "mp-759724",
"created_at": "2022-09-04T14:44:18.833340Z",
"structure_string": "Li3 Mn1 F7\n1.0\n4.861589 -3.058699 0.000000\n4.861589 3.058699 0.000000\n2.937190 0.000000 4.935950\nLi Mn F\n3 1 7\ndirect\n0.623216 0.103355 0.623216 Li\n0.103355 0.623216 0.623216 Li\n0.623216 0.623216 0.103355 Li\n0.001504 0.001504 0.001504 Mn\n0.784655 0.209838 0.784655 F\n0.209838 0.784655 0.784655 F\n0.784655 0.784655 0.209838 F\n0.747106 0.747106 0.747106 F\n0.229009 0.787565 0.229009 F\n0.229009 0.229009 0.787565 F\n0.787565 0.229009 0.229009 F\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.3613457233281028,
"density_atomic": 0.07493366181272176,
"volume": 146.79650952454173,
"volume_molar": 8.036629485758825,
"formula_full": "Li3 Mn1 F7",
"formula_reduced": "Li3MnF7",
"formula_anonymous": "AB3C7",
"energy": -59.81126267,
"energy_per_atom": -5.437387515454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.90926267,
"band_gap": 1.2844,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.601000Z",
"spacegroup": 160
},
{
"id": "mp-1209799",
"created_at": "2022-09-04T14:44:18.471588Z",
"structure_string": "Pr12 C4 Br12\n1.0\n-5.773976 5.773976 5.773976\n5.773976 -5.773976 5.773976\n5.773976 5.773976 -5.773976\nPr C Br\n12 4 12\ndirect\n0.458523 0.479261 0.229261 Pr\n0.750000 0.229261 0.270739 Pr\n0.750000 0.020739 0.479261 Pr\n0.229261 0.458523 0.479261 Pr\n0.270739 0.750000 0.229261 Pr\n0.041477 0.270739 0.020739 Pr\n0.020739 0.041477 0.270739 Pr\n0.479261 0.750000 0.020739 Pr\n0.479261 0.229261 0.458523 Pr\n0.020739 0.479261 0.750000 Pr\n0.270739 0.020739 0.041477 Pr\n0.229261 0.270739 0.750000 Pr\n0.250000 0.250000 0.250000 C\n0.500000 0.000000 0.250000 C\n0.000000 0.250000 0.500000 C\n0.250000 0.500000 0.000000 C\n0.250000 0.759964 0.740036 Br\n0.519928 0.509964 0.759964 Br\n0.980072 0.740036 0.990036 Br\n0.740036 0.250000 0.759964 Br\n0.990036 0.980072 0.740036 Br\n0.250000 0.990036 0.509964 Br\n0.759964 0.519928 0.509964 Br\n0.509964 0.250000 0.990036 Br\n0.759964 0.740036 0.250000 Br\n0.740036 0.990036 0.980072 Br\n0.990036 0.509964 0.250000 Br\n0.509964 0.759964 0.519928 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"C",
"Br"
],
"chemical_system": "Br-C-Pr",
"density": 5.8179653753545475,
"density_atomic": 0.03636412290228199,
"volume": 769.989697682022,
"volume_molar": 16.560665511396365,
"formula_full": "Pr12 C4 Br12",
"formula_reduced": "Pr3CBr3",
"formula_anonymous": "AB3C3",
"energy": -156.21804261999998,
"energy_per_atom": -5.579215807857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.81004262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.164000Z",
"spacegroup": 214
},
{
"id": "mp-10418",
"created_at": "2022-09-04T14:44:18.479490Z",
"structure_string": "Rb2 Sb2 O4\n1.0\n4.699047 4.059627 0.000000\n-4.699047 4.059627 0.000000\n0.000000 3.155868 4.718877\nRb Sb O\n2 2 4\ndirect\n0.642841 0.357159 0.250000 Rb\n0.357159 0.642841 0.750000 Rb\n0.915148 0.084852 0.750000 Sb\n0.084852 0.915148 0.250000 Sb\n0.775757 0.869856 0.212437 O\n0.130144 0.224243 0.287563 O\n0.869856 0.775757 0.712437 O\n0.224243 0.130144 0.787563 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 4.412898991807144,
"density_atomic": 0.044435023358620644,
"volume": 180.03816348726988,
"volume_molar": 13.552689533652895,
"formula_full": "Rb2 Sb2 O4",
"formula_reduced": "RbSbO2",
"formula_anonymous": "ABC2",
"energy": -44.92590328,
"energy_per_atom": -5.61573791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.17790328,
"band_gap": 2.2483000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.340000Z",
"spacegroup": 15
},
{
"id": "mp-1229044",
"created_at": "2022-09-04T14:44:18.481579Z",
"structure_string": "Ba24 In8 S38\n1.0\n-4.868063 -8.431733 0.000000\n9.736125 0.000000 -0.000000\n0.000000 -5.621154 25.458399\nBa In S\n24 8 38\ndirect\n0.299930 0.834670 0.437025 Ba\n0.097715 0.263045 0.437025 Ba\n0.728305 0.465260 0.437025 Ba\n0.700070 0.165330 0.562975 Ba\n0.902285 0.736955 0.562975 Ba\n0.271695 0.534740 0.562975 Ba\n0.159429 0.777891 0.687307 Ba\n0.931156 0.153265 0.687307 Ba\n0.534802 0.381538 0.687307 Ba\n0.840571 0.222109 0.312693 Ba\n0.068844 0.846735 0.312693 Ba\n0.465198 0.618462 0.312693 Ba\n0.462685 0.922234 0.187156 Ba\n0.272394 0.350160 0.187156 Ba\n0.890611 0.540451 0.187156 Ba\n0.537315 0.077766 0.812844 Ba\n0.727606 0.649840 0.812844 Ba\n0.109389 0.459549 0.812844 Ba\n0.968769 0.687632 0.938210 Ba\n0.780652 0.093020 0.938210 Ba\n0.374158 0.281137 0.938210 Ba\n0.031231 0.312368 0.061790 Ba\n0.219348 0.906980 0.061790 Ba\n0.625842 0.718863 0.061790 Ba\n0.606433 0.303217 0.090350 In\n0.393567 0.696783 0.909650 In\n0.142179 0.071089 0.786732 In\n0.857821 0.928911 0.213268 In\n0.306509 0.153255 0.540236 In\n0.693491 0.846745 0.459764 In\n0.444054 0.222027 0.333919 In\n0.555946 0.777973 0.666081 In\n0.379348 0.312192 0.061693 S\n0.871151 0.558959 0.061693 S\n0.626115 0.067156 0.061693 S\n0.620652 0.687808 0.938307 S\n0.128849 0.441041 0.938307 S\n0.373885 0.932844 0.938307 S\n0.903593 0.451796 0.644611 S\n0.096407 0.548204 0.355389 S\n0.446537 0.977513 0.313861 S\n0.217114 0.239602 0.313861 S\n0.708626 0.469024 0.313861 S\n0.553463 0.022487 0.686139 S\n0.782886 0.760398 0.686139 S\n0.291374 0.530976 0.686139 S\n0.747001 0.373501 0.879498 S\n0.252999 0.626499 0.120502 S\n0.542248 0.271124 0.186627 S\n0.457752 0.728876 0.813373 S\n0.284562 0.895754 0.560860 S\n0.050332 0.154578 0.560860 S\n0.543386 0.388808 0.560860 S\n0.715438 0.104246 0.439140 S\n0.949668 0.845422 0.439140 S\n0.456614 0.611192 0.439140 S\n0.109303 0.810116 0.813580 S\n0.887233 0.077117 0.813580 S\n0.376304 0.299188 0.813580 S\n0.890697 0.189884 0.186420 S\n0.112767 0.922883 0.186420 S\n0.623696 0.700812 0.186420 S\n-0.000000 -0.000000 -0.000000 S\n0.847590 0.423795 0.728615 S\n0.152410 0.576205 0.271385 S\n0.207073 0.103537 0.689390 S\n0.792927 0.896463 0.310610 S\n-0.000000 0.500000 0.500000 S\n0.375011 0.187505 0.437484 S\n0.624989 0.812495 0.562516 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ba",
"In",
"S"
],
"chemical_system": "Ba-In-S",
"density": 4.316618777945953,
"density_atomic": 0.03349376466386077,
"volume": 2089.9412383920185,
"volume_molar": 17.979886168179217,
"formula_full": "Ba24 In8 S38",
"formula_reduced": "Ba12In4S19",
"formula_anonymous": "A4B12C19",
"energy": -356.79418848,
"energy_per_atom": -5.097059835428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.68018848,
"band_gap": 1.9889,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.941000Z",
"spacegroup": 148
},
{
"id": "mp-1235402",
"created_at": "2022-09-04T14:44:18.499481Z",
"structure_string": "Ba1 Li1 Ti2 Bi2 O1\n1.0\n4.368005 0.000000 0.000000\n0.000000 4.368005 0.000000\n0.000000 0.000000 8.774188\nBa Li Ti Bi O\n1 1 2 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.268990 Bi\n0.000000 0.000000 0.731010 Bi\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Ti",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Li-O-Ti",
"density": 6.685154482432186,
"density_atomic": 0.04181430192468499,
"volume": 167.4068363644632,
"volume_molar": 14.402107611044059,
"formula_full": "Ba1 Li1 Ti2 Bi2 O1",
"formula_reduced": "BaLiTi2Bi2O",
"formula_anonymous": "ABCD2E2",
"energy": -36.94055646,
"energy_per_atom": -5.277222351428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.25355646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.134000Z",
"spacegroup": 123
},
{
"id": "mp-675473",
"created_at": "2022-09-04T14:44:18.511131Z",
"structure_string": "Li14 Mn2 As8\n1.0\n6.034070 -0.006444 0.016004\n0.012964 8.445152 8.467789\n0.021346 -0.002283 8.470351\nLi Mn As\n14 2 8\ndirect\n0.187962 0.995403 0.003310 Li\n0.822134 0.515719 0.986873 Li\n0.249779 0.239188 0.499542 Li\n0.249800 0.762802 0.499482 Li\n0.249951 0.998951 0.500827 Li\n0.249480 0.235933 0.023642 Li\n0.250288 0.759383 0.976755 Li\n0.686226 0.002967 0.005572 Li\n0.319473 0.498321 0.993846 Li\n0.751399 0.265655 0.977208 Li\n0.751000 0.500871 0.500744 Li\n0.750105 0.742354 0.023548 Li\n0.750441 0.262773 0.498366 Li\n0.750691 0.739300 0.498613 Li\n0.250292 0.501100 0.500973 Mn\n0.752265 0.999942 0.498049 Mn\n0.037408 0.499973 0.266102 As\n0.963342 0.001249 0.732286 As\n0.537364 0.232665 0.268887 As\n0.464483 0.266070 0.733778 As\n0.464022 0.736119 0.264240 As\n0.537708 0.767783 0.733440 As\n0.038116 0.500276 0.733676 As\n0.961824 0.001174 0.267550 As\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"As"
],
"chemical_system": "As-Li-Mn",
"density": 3.101549607521894,
"density_atomic": 0.0555876135422921,
"volume": 431.75086085932344,
"volume_molar": 10.833601905608418,
"formula_full": "Li14 Mn2 As8",
"formula_reduced": "Li7MnAs4",
"formula_anonymous": "AB4C7",
"energy": -95.51060806,
"energy_per_atom": -3.9796086691666663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.51060806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.714000Z",
"spacegroup": 9
},
{
"id": "mp-1147652",
"created_at": "2022-09-04T14:44:18.776899Z",
"structure_string": "Ho2 Mn4 O8\n1.0\n3.099362 5.677956 0.000000\n-3.099362 5.677956 0.000000\n0.000000 3.397909 5.249206\nHo Mn O\n2 4 8\ndirect\n0.125248 0.125248 0.611790 Ho\n0.874752 0.874752 0.388210 Ho\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.733494 0.733494 0.794962 O\n0.751864 0.751864 0.220492 O\n0.729826 0.286016 0.266536 O\n0.286016 0.729826 0.266536 O\n0.266506 0.266506 0.205038 O\n0.248136 0.248136 0.779508 O\n0.270174 0.713984 0.733464 O\n0.713984 0.270174 0.733464 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"O"
],
"chemical_system": "Ho-Mn-O",
"density": 6.090314165033777,
"density_atomic": 0.07577746919521697,
"volume": 184.75148548354625,
"volume_molar": 7.947138937150086,
"formula_full": "Ho2 Mn4 O8",
"formula_reduced": "HoMn2O4",
"formula_anonymous": "AB2C4",
"energy": -122.27932995,
"energy_per_atom": -8.734237853571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.11132995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.690000Z",
"spacegroup": 12
},
{
"id": "mp-1237219",
"created_at": "2022-09-04T14:44:18.802310Z",
"structure_string": "Al4 I12 N28\n1.0\n12.908260 0.000000 0.000000\n0.000000 5.620840 0.000000\n0.000000 0.000000 10.628616\nAl I N\n4 12 28\ndirect\n0.788125 0.250000 0.483947 Al\n0.288125 0.250000 0.016053 Al\n0.211875 0.750000 0.516053 Al\n0.711875 0.750000 0.983947 Al\n0.485765 0.250000 0.116740 I\n0.985765 0.250000 0.383260 I\n0.514235 0.750000 0.883260 I\n0.014235 0.750000 0.616740 I\n0.881666 0.250000 0.044825 I\n0.381666 0.250000 0.455175 I\n0.118334 0.750000 0.955175 I\n0.618334 0.750000 0.544825 I\n0.644521 0.250000 0.755354 I\n0.144521 0.250000 0.744646 I\n0.355479 0.750000 0.244646 I\n0.855479 0.750000 0.255354 I\n0.867854 0.250000 0.229971 N\n0.367854 0.250000 0.270029 N\n0.132146 0.750000 0.770029 N\n0.632146 0.750000 0.729971 N\n0.660849 0.250000 0.560931 N\n0.160849 0.250000 0.939069 N\n0.339151 0.750000 0.439069 N\n0.839151 0.750000 0.060931 N\n0.888468 0.461102 0.766658 N\n0.388468 0.038898 0.733342 N\n0.111532 0.961102 0.233342 N\n0.611532 0.538898 0.266658 N\n0.111532 0.538898 0.233342 N\n0.611532 0.961102 0.266658 N\n0.888468 0.038898 0.766658 N\n0.388468 0.461102 0.733342 N\n0.888045 0.011178 0.453584 N\n0.388045 0.488822 0.046416 N\n0.111955 0.511178 0.546416 N\n0.611955 0.988822 0.953584 N\n0.111955 0.988822 0.546416 N\n0.611955 0.511178 0.953584 N\n0.888045 0.488822 0.453584 N\n0.388045 0.011178 0.046416 N\n0.890619 0.250000 0.763527 N\n0.390619 0.250000 0.736473 N\n0.109381 0.750000 0.236473 N\n0.609381 0.750000 0.263527 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Al",
"I",
"N"
],
"chemical_system": "Al-I-N",
"density": 4.3560447855704245,
"density_atomic": 0.05705675025900563,
"volume": 771.1620413056245,
"volume_molar": 10.554650821616828,
"formula_full": "Al4 I12 N28",
"formula_reduced": "AlI3N7",
"formula_anonymous": "AB3C7",
"energy": -231.17316069,
"energy_per_atom": -5.2539354702272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.51716069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6943897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.313000Z",
"spacegroup": 62
},
{
"id": "mp-24447",
"created_at": "2022-09-04T14:44:18.551275Z",
"structure_string": "Fe4 Co4 H72 N24 Cl24\n1.0\n11.399683 0.000000 0.000000\n0.000000 11.399683 0.000000\n0.000000 0.000000 11.399683\nFe Co H N Cl\n4 4 72 24 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.099284 0.633059 0.148952 H\n0.599284 0.866941 0.851048 H\n0.900716 0.133059 0.351048 H\n0.866941 0.851048 0.599284 H\n0.351048 0.900716 0.133059 H\n0.851048 0.599284 0.866941 H\n0.633059 0.148952 0.099284 H\n0.148952 0.099284 0.633059 H\n0.133059 0.351048 0.900716 H\n0.366941 0.648952 0.400716 H\n0.648952 0.400716 0.366941 H\n0.400716 0.366941 0.648952 H\n0.900716 0.366941 0.851048 H\n0.400716 0.133059 0.148952 H\n0.099284 0.866941 0.648952 H\n0.133059 0.148952 0.400716 H\n0.648952 0.099284 0.866941 H\n0.148952 0.400716 0.133059 H\n0.366941 0.851048 0.900716 H\n0.851048 0.900716 0.366941 H\n0.866941 0.648952 0.099284 H\n0.633059 0.351048 0.599284 H\n0.351048 0.599284 0.633059 H\n0.599284 0.633059 0.351048 H\n0.184784 0.625644 0.031195 H\n0.684784 0.874356 0.968805 H\n0.815216 0.125644 0.468805 H\n0.874356 0.968805 0.684784 H\n0.468805 0.815216 0.125644 H\n0.968805 0.684784 0.874356 H\n0.625644 0.031195 0.184784 H\n0.211736 0.468290 0.930277 H\n0.031195 0.184784 0.625644 H\n0.374356 0.531195 0.315216 H\n0.531195 0.315216 0.374356 H\n0.315216 0.374356 0.531195 H\n0.815216 0.374356 0.968805 H\n0.315216 0.125644 0.031195 H\n0.184784 0.874356 0.531195 H\n0.125644 0.031195 0.315216 H\n0.531195 0.184784 0.874356 H\n0.031195 0.315216 0.125644 H\n0.374356 0.968805 0.815216 H\n0.968805 0.815216 0.374356 H\n0.874356 0.531195 0.184784 H\n0.625644 0.468805 0.684784 H\n0.468805 0.684784 0.625644 H\n0.684784 0.625644 0.468805 H\n0.069723 0.711736 0.031710 H\n0.569723 0.788264 0.968290 H\n0.930277 0.211736 0.468290 H\n0.788264 0.968290 0.569723 H\n0.468290 0.930277 0.211736 H\n0.968290 0.569723 0.788264 H\n0.711736 0.031710 0.069723 H\n0.031710 0.069723 0.711736 H\n0.569723 0.711736 0.468290 H\n0.468290 0.569723 0.711736 H\n0.711736 0.468290 0.569723 H\n0.788264 0.531710 0.069723 H\n0.968290 0.930277 0.288264 H\n0.288264 0.968290 0.930277 H\n0.031710 0.430277 0.211736 H\n0.531710 0.069723 0.788264 H\n0.211736 0.031710 0.430277 H\n0.069723 0.788264 0.531710 H\n0.430277 0.211736 0.031710 H\n0.930277 0.288264 0.968290 H\n0.430277 0.288264 0.531710 H\n0.531710 0.430277 0.288264 H\n0.288264 0.531710 0.430277 H\n0.125644 0.468805 0.815216 H\n0.098540 0.630493 0.058467 N\n0.598540 0.869507 0.941533 N\n0.901460 0.130493 0.441533 N\n0.869507 0.941533 0.598540 N\n0.441533 0.901460 0.130493 N\n0.941533 0.598540 0.869507 N\n0.630493 0.058467 0.098540 N\n0.058467 0.098540 0.630493 N\n0.130493 0.441533 0.901460 N\n0.369507 0.558467 0.401460 N\n0.558467 0.401460 0.369507 N\n0.401460 0.369507 0.558467 N\n0.901460 0.369507 0.941533 N\n0.401460 0.130493 0.058467 N\n0.098540 0.869507 0.558467 N\n0.130493 0.058467 0.401460 N\n0.558467 0.098540 0.869507 N\n0.058467 0.401460 0.130493 N\n0.369507 0.941533 0.901460 N\n0.941533 0.901460 0.369507 N\n0.869507 0.558467 0.098540 N\n0.630493 0.441533 0.598540 N\n0.441533 0.598540 0.630493 N\n0.598540 0.630493 0.441533 N\n0.429283 0.134428 0.352192 Cl\n0.929283 0.365572 0.647808 Cl\n0.570717 0.634428 0.147808 Cl\n0.365572 0.647808 0.929283 Cl\n0.929283 0.134428 0.147808 Cl\n0.647808 0.929283 0.365572 Cl\n0.134428 0.352192 0.429283 Cl\n0.352192 0.429283 0.134428 Cl\n0.634428 0.147808 0.570717 Cl\n0.865572 0.852192 0.070717 Cl\n0.852192 0.070717 0.865572 Cl\n0.070717 0.865572 0.852192 Cl\n0.570717 0.865572 0.647808 Cl\n0.070717 0.634428 0.352192 Cl\n0.429283 0.365572 0.852192 Cl\n0.634428 0.352192 0.070717 Cl\n0.852192 0.429283 0.365572 Cl\n0.352192 0.070717 0.634428 Cl\n0.865572 0.647808 0.570717 Cl\n0.647808 0.570717 0.865572 Cl\n0.365572 0.852192 0.429283 Cl\n0.134428 0.147808 0.929283 Cl\n0.147808 0.929283 0.134428 Cl\n0.147808 0.570717 0.634428 Cl\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Fe",
"Co",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-Co-Fe-H-N",
"density": 1.9265274952063216,
"density_atomic": 0.08640356174950269,
"volume": 1481.4204114766917,
"volume_molar": 6.969783002070122,
"formula_full": "Fe4 Co4 H72 N24 Cl24",
"formula_reduced": "FeCoH18(NCl)6",
"formula_anonymous": "ABC6D6E18",
"energy": -645.59662699,
"energy_per_atom": -5.043723648359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.19662699,
"band_gap": 0.8114,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9933949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.814000Z",
"spacegroup": 205
},
{
"id": "mp-734035",
"created_at": "2022-09-04T14:44:18.553298Z",
"structure_string": "Na16 Mo8 O48\n1.0\n9.421481 0.000000 0.000000\n0.000000 10.262814 0.000000\n0.000000 0.000000 11.747534\nNa Mo O\n16 8 48\ndirect\n0.439122 0.999572 0.264120 Na\n0.939122 0.500428 0.735880 Na\n0.560878 0.499572 0.235880 Na\n0.060878 0.000428 0.764120 Na\n0.560878 0.000428 0.735880 Na\n0.060878 0.499572 0.264120 Na\n0.439122 0.500428 0.764120 Na\n0.939122 0.999572 0.235880 Na\n0.977490 0.760096 0.541760 Na\n0.477490 0.739904 0.458240 Na\n0.022510 0.260096 0.958240 Na\n0.522510 0.239904 0.041760 Na\n0.022510 0.239904 0.458240 Na\n0.522510 0.260096 0.541760 Na\n0.977490 0.739904 0.041760 Na\n0.477490 0.760096 0.958240 Na\n0.748688 0.038631 0.487167 Mo\n0.248688 0.461369 0.512833 Mo\n0.251312 0.538631 0.012833 Mo\n0.751312 0.961369 0.987167 Mo\n0.251312 0.961369 0.512833 Mo\n0.751312 0.538631 0.487167 Mo\n0.748688 0.461369 0.987167 Mo\n0.248688 0.038631 0.012833 Mo\n0.696796 0.046237 0.339192 O\n0.196796 0.453763 0.660808 O\n0.303204 0.546237 0.160808 O\n0.803204 0.953763 0.839192 O\n0.303204 0.953763 0.660808 O\n0.803204 0.546237 0.339192 O\n0.696796 0.453763 0.839192 O\n0.196796 0.046237 0.160808 O\n0.542065 0.039898 0.537132 O\n0.042065 0.460102 0.462868 O\n0.457935 0.539898 0.962868 O\n0.957935 0.960102 0.037132 O\n0.457935 0.960102 0.462868 O\n0.957935 0.539898 0.537132 O\n0.542065 0.460102 0.037132 O\n0.042065 0.039898 0.962868 O\n0.757848 0.111987 0.626622 O\n0.257848 0.388013 0.373378 O\n0.242152 0.611987 0.873378 O\n0.742152 0.888013 0.126622 O\n0.242152 0.888013 0.373378 O\n0.742152 0.611987 0.626622 O\n0.757848 0.388013 0.126622 O\n0.257848 0.111987 0.873378 O\n0.960405 0.021181 0.449092 O\n0.460405 0.478819 0.550908 O\n0.039595 0.521181 0.050908 O\n0.539595 0.978819 0.949092 O\n0.039595 0.978819 0.550908 O\n0.539595 0.521181 0.449092 O\n0.960405 0.478819 0.949092 O\n0.460405 0.021181 0.050908 O\n0.752216 0.248528 0.436215 O\n0.252216 0.251472 0.563785 O\n0.247784 0.748528 0.063785 O\n0.747784 0.751472 0.936215 O\n0.247784 0.751472 0.563785 O\n0.747784 0.748528 0.436215 O\n0.752216 0.251472 0.936215 O\n0.252216 0.248528 0.063785 O\n0.741256 0.850407 0.524050 O\n0.241256 0.649593 0.475950 O\n0.258744 0.350407 0.975950 O\n0.758744 0.149593 0.024050 O\n0.258744 0.149593 0.475950 O\n0.758744 0.350407 0.524050 O\n0.741256 0.649593 0.024050 O\n0.241256 0.850407 0.975950 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Na",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O",
"density": 2.7824686295841783,
"density_atomic": 0.0633869931933315,
"volume": 1135.8797187365974,
"volume_molar": 9.500593823140276,
"formula_full": "Na16 Mo8 O48",
"formula_reduced": "Na2MoO6",
"formula_anonymous": "AB2C6",
"energy": -425.8246834,
"energy_per_atom": -5.914231713888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.4806834,
"band_gap": 1.2781,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30Z",
"spacegroup": 61
},
{
"id": "mp-608517",
"created_at": "2022-09-04T14:44:18.556647Z",
"structure_string": "Eu4 Sn4 Pt4\n1.0\n4.719568 0.000000 0.000000\n0.000000 7.588647 0.000000\n0.000000 0.000000 8.035091\nEu Sn Pt\n4 4 4\ndirect\n0.750000 0.480581 0.183230 Eu\n0.250000 0.019419 0.683230 Eu\n0.250000 0.519419 0.816770 Eu\n0.750000 0.980581 0.316770 Eu\n0.750000 0.335557 0.575282 Sn\n0.250000 0.664443 0.424718 Sn\n0.250000 0.164443 0.075282 Sn\n0.750000 0.835557 0.924718 Sn\n0.750000 0.705207 0.604700 Pt\n0.250000 0.294793 0.395300 Pt\n0.250000 0.794793 0.104700 Pt\n0.750000 0.205207 0.895300 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Sn",
"Pt"
],
"chemical_system": "Eu-Pt-Sn",
"density": 10.750087847595871,
"density_atomic": 0.04169882786100938,
"volume": 287.77787327735984,
"volume_molar": 14.441990504080865,
"formula_full": "Eu4 Sn4 Pt4",
"formula_reduced": "EuSnPt",
"formula_anonymous": "ABC",
"energy": -92.55633252,
"energy_per_atom": -7.7130277099999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.55633252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8729429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.245000Z",
"spacegroup": 62
}
]
}