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=-formation_energy_per_atom&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12167",
"results": [
{
"id": "mp-1206223",
"created_at": "2022-09-04T14:47:09.221680Z",
"structure_string": "Sr2 Lu1 U1 O6\n1.0\n-4.304012 -4.304012 0.000000\n-4.304012 0.000000 -4.304012\n0.000000 -4.304012 -4.304012\nSr Lu U O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 U\n0.748297 0.748297 0.251703 O\n0.251703 0.251703 0.748297 O\n0.748297 0.251703 0.748297 O\n0.251703 0.748297 0.251703 O\n0.251703 0.748297 0.748297 O\n0.748297 0.251703 0.251703 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Lu",
"U",
"O"
],
"chemical_system": "Lu-O-Sr-U",
"density": 7.125285315200095,
"density_atomic": 0.0627118458321919,
"volume": 159.45950668967066,
"volume_molar": 9.602875948053583,
"formula_full": "Sr2 Lu1 U1 O6",
"formula_reduced": "Sr2LuUO6",
"formula_anonymous": "ABC2D6",
"energy": -85.2722585,
"energy_per_atom": -8.52722585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.1502585,
"band_gap": 0.9942000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9273569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.835000Z",
"spacegroup": 225
},
{
"id": "mp-1211756",
"created_at": "2022-09-04T14:47:09.224913Z",
"structure_string": "K2 Al2 C2 O10\n1.0\n3.367530 -5.920221 0.000000\n3.367530 5.920221 0.000000\n0.000000 0.000000 5.929072\nK Al C O\n2 2 2 10\ndirect\n0.353718 0.646282 0.250000 K\n0.646282 0.353718 0.750000 K\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.783219 0.216781 0.250000 C\n0.216781 0.783219 0.750000 C\n0.675918 0.324082 0.250000 O\n0.324082 0.675918 0.750000 O\n0.836209 0.163791 0.056305 O\n0.163791 0.836209 0.943695 O\n0.163791 0.836209 0.556305 O\n0.836209 0.163791 0.443695 O\n0.856984 0.818326 0.250000 O\n0.143016 0.181674 0.750000 O\n0.181674 0.143016 0.250000 O\n0.818326 0.856984 0.750000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Al",
"C",
"O"
],
"chemical_system": "Al-C-K-O",
"density": 2.220805980691989,
"density_atomic": 0.0676789902072586,
"volume": 236.41014664967616,
"volume_molar": 8.898094876353701,
"formula_full": "K2 Al2 C2 O10",
"formula_reduced": "KAlCO5",
"formula_anonymous": "ABCD5",
"energy": -109.69633426,
"energy_per_atom": -6.85602089125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.82633426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.991000Z",
"spacegroup": 63
},
{
"id": "mp-1033901",
"created_at": "2022-09-04T14:47:10.179331Z",
"structure_string": "Hf1 Mg14 Cr1 O16\n1.0\n8.721654 0.000000 0.000000\n0.000000 8.738204 0.000000\n0.000000 0.000000 4.294656\nHf Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.236491 0.500000 Mg\n0.000000 0.763509 0.500000 Mg\n0.500000 0.248138 0.500000 Mg\n0.500000 0.751862 0.500000 Mg\n0.252918 0.000000 0.500000 Mg\n0.258040 0.500000 0.500000 Mg\n0.747082 0.000000 0.500000 Mg\n0.741960 0.500000 0.500000 Mg\n0.257412 0.242380 0.000000 Mg\n0.257412 0.757620 0.000000 Mg\n0.742588 0.242380 0.000000 Mg\n0.742588 0.757620 0.000000 Mg\n0.000000 0.000000 0.000000 Cr\n0.269037 0.000000 0.000000 O\n0.254305 0.500000 0.000000 O\n0.730963 0.000000 0.000000 O\n0.745695 0.500000 0.000000 O\n0.248573 0.250499 0.500000 O\n0.248573 0.749501 0.500000 O\n0.751427 0.250499 0.500000 O\n0.751427 0.749501 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.265784 0.000000 O\n0.000000 0.734216 0.000000 O\n0.500000 0.254716 0.000000 O\n0.500000 0.745284 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Hf-Mg-O",
"density": 4.194421266542396,
"density_atomic": 0.09776886252832237,
"volume": 327.30257029153853,
"volume_molar": 6.159569216891998,
"formula_full": "Hf1 Mg14 Cr1 O16",
"formula_reduced": "HfMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -212.87692476,
"energy_per_atom": -6.65240389875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.88592476,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.8333717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.594000Z",
"spacegroup": 47
},
{
"id": "mp-20288",
"created_at": "2022-09-04T14:47:09.083040Z",
"structure_string": "Ce6 C6 O18 F6\n1.0\n3.580546 -6.201688 0.000000\n3.580546 6.201688 0.000000\n0.000000 0.000000 9.861317\nCe C O F\n6 6 18 6\ndirect\n0.340436 0.000000 0.500000 Ce\n0.000000 0.340436 0.500000 Ce\n0.659564 0.659564 0.000000 Ce\n0.340436 0.000000 0.000000 Ce\n0.659564 0.659564 0.500000 Ce\n0.000000 0.340436 0.000000 Ce\n0.708385 0.033233 0.250000 C\n0.675152 0.966767 0.750000 C\n0.966767 0.675152 0.250000 C\n0.324848 0.291615 0.250000 C\n0.291615 0.324848 0.750000 C\n0.033233 0.708385 0.750000 C\n0.211388 0.891548 0.750000 O\n0.382090 0.327219 0.635550 O\n0.054870 0.672781 0.135550 O\n0.108452 0.319839 0.750000 O\n0.617910 0.945130 0.364450 O\n0.382090 0.327219 0.864450 O\n0.945130 0.617910 0.635550 O\n0.672781 0.054870 0.635550 O\n0.327219 0.382090 0.364450 O\n0.319839 0.108452 0.250000 O\n0.680161 0.788612 0.750000 O\n0.327219 0.382090 0.135550 O\n0.672781 0.054870 0.864450 O\n0.788612 0.680161 0.250000 O\n0.945130 0.617910 0.864450 O\n0.891548 0.211388 0.250000 O\n0.054870 0.672781 0.364450 O\n0.617910 0.945130 0.135550 O\n0.333333 0.666667 0.549100 F\n0.666667 0.333333 0.450900 F\n0.666667 0.333333 0.049100 F\n0.333333 0.666667 0.950900 F\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ce",
"C",
"O",
"F"
],
"chemical_system": "C-Ce-F-O",
"density": 4.98499615169875,
"density_atomic": 0.08220124857253222,
"volume": 437.9495521681103,
"volume_molar": 7.3260940248203426,
"formula_full": "Ce6 C6 O18 F6",
"formula_reduced": "CeCO3F",
"formula_anonymous": "ABCD3",
"energy": -300.95449327,
"energy_per_atom": -8.359847035277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.81649327,
"band_gap": 0.0524000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9990719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.467000Z",
"spacegroup": 190
},
{
"id": "mp-1245043",
"created_at": "2022-09-04T14:47:09.099952Z",
"structure_string": "Al40 O60\n1.0\n10.568150 0.096305 -0.464976\n0.097150 10.504500 0.049019\n-0.485833 0.032918 10.171389\nAl O\n40 60\ndirect\n0.573611 0.521094 0.769193 Al\n0.723513 0.661821 0.551145 Al\n0.318663 0.022521 0.579110 Al\n0.534934 0.565726 0.034862 Al\n0.824325 0.452783 0.332004 Al\n0.157696 0.745651 0.528312 Al\n0.393093 0.349224 0.513366 Al\n0.975310 0.221081 0.313130 Al\n0.307818 0.420945 0.210727 Al\n0.869391 0.442991 0.786174 Al\n0.416314 0.635812 0.345641 Al\n0.221912 0.562716 0.985587 Al\n0.563687 0.366041 0.292302 Al\n0.910848 0.895379 0.704326 Al\n0.673214 0.783759 0.851772 Al\n0.120291 0.771302 0.794038 Al\n0.531442 0.101340 0.322132 Al\n0.193650 0.498361 0.694421 Al\n0.382009 0.732819 0.832211 Al\n0.634581 0.970503 0.602967 Al\n0.730599 0.159888 0.811153 Al\n0.991510 0.425477 0.103291 Al\n0.978955 0.481243 0.531383 Al\n0.002865 0.812148 0.240004 Al\n0.289185 0.881267 0.338954 Al\n0.684466 0.367225 0.592142 Al\n0.833358 0.005828 0.978985 Al\n0.751944 0.233554 0.153436 Al\n0.471070 0.024089 0.854210 Al\n0.481147 0.753588 0.573043 Al\n0.770847 0.990370 0.378842 Al\n0.506136 0.864165 0.153312 Al\n0.749575 0.805745 0.158798 Al\n0.380042 0.350244 0.826524 Al\n0.365740 0.143352 0.056225 Al\n0.203040 0.993007 0.864196 Al\n0.110681 0.039415 0.142904 Al\n0.280329 0.196897 0.337276 Al\n0.925019 0.668869 0.956883 Al\n0.136575 0.545474 0.336846 Al\n0.118130 0.140378 0.285264 O\n0.226428 0.371827 0.355639 O\n0.006428 0.459003 0.702933 O\n0.660789 0.790892 0.660547 O\n0.696456 0.381058 0.426431 O\n0.834828 0.025707 0.804344 O\n0.945517 0.342810 0.433235 O\n0.300706 0.176269 0.515479 O\n0.592559 0.207515 0.201526 O\n0.131570 0.540403 0.519852 O\n0.415418 0.198872 0.903632 O\n0.056244 0.939309 0.800296 O\n0.810544 0.938675 0.557365 O\n0.903453 0.493018 0.951347 O\n0.231155 0.668967 0.713255 O\n0.594627 0.075996 0.745584 O\n0.640141 0.070900 0.461852 O\n0.321545 0.254161 0.169144 O\n0.787931 0.297336 0.732755 O\n0.209530 0.916512 0.494629 O\n0.833946 0.130838 0.301517 O\n0.961427 0.987122 0.089521 O\n0.088519 0.666286 0.929339 O\n0.853438 0.764415 0.825312 O\n0.537950 0.373517 0.652003 O\n0.629299 0.946045 0.250916 O\n0.578257 0.683521 0.452334 O\n0.732156 0.525448 0.680204 O\n0.082494 0.712987 0.364292 O\n0.367053 0.036893 0.301612 O\n0.722662 0.885207 0.998633 O\n0.268867 0.587758 0.245629 O\n0.450002 0.476457 0.405708 O\n0.022858 0.773125 0.634315 O\n0.844591 0.578950 0.466034 O\n0.930898 0.277775 0.145035 O\n0.901423 0.723947 0.114756 O\n0.331001 0.718811 0.473294 O\n0.155250 0.446712 0.088614 O\n0.603512 0.715615 0.134891 O\n0.404672 0.791973 0.256535 O\n0.512551 0.436333 0.899442 O\n0.241068 0.445771 0.862760 O\n0.748579 0.160653 0.987716 O\n0.315583 0.033767 0.752520 O\n0.260717 0.836542 0.884066 O\n0.377286 0.635824 0.979126 O\n0.853414 0.861674 0.299446 O\n0.472027 0.466381 0.163110 O\n0.723707 0.406875 0.191387 O\n0.203573 0.081941 0.011385 O\n0.464868 0.925543 0.568002 O\n0.466666 0.643809 0.706713 O\n0.508853 0.851180 0.842647 O\n0.309510 0.383755 0.656691 O\n0.976568 0.505392 0.255489 O\n0.452036 0.994375 0.036946 O\n0.647806 0.622537 0.905953 O\n0.467328 0.251923 0.387545 O\n0.152538 0.890197 0.218314 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0055094764066137,
"density_atomic": 0.08875723032179399,
"volume": 1126.668775461388,
"volume_molar": 6.784957955725312,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -767.1736052800001,
"energy_per_atom": -7.671736052800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.95360528,
"band_gap": 3.2353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.338000Z",
"spacegroup": 1
},
{
"id": "mp-777609",
"created_at": "2022-09-04T14:47:09.100392Z",
"structure_string": "Li4 Mn4 F20\n1.0\n9.029647 0.000000 0.000000\n0.000000 5.274885 0.000000\n0.000000 4.798482 7.848784\nLi Mn F\n4 4 20\ndirect\n0.400524 0.176996 0.710724 Li\n0.099476 0.176996 0.210724 Li\n0.900524 0.823004 0.789276 Li\n0.599476 0.823004 0.289276 Li\n0.621729 0.500104 0.877568 Mn\n0.121729 0.499896 0.622432 Mn\n0.878271 0.500104 0.377568 Mn\n0.378271 0.499896 0.122432 Mn\n0.716428 0.209391 0.876457 F\n0.201202 0.187878 0.807980 F\n0.227874 0.455319 0.005408 F\n0.975993 0.527771 0.750439 F\n0.484803 0.773369 0.906584 F\n0.984803 0.226631 0.593416 F\n0.475993 0.472229 0.749561 F\n0.783572 0.209391 0.376457 F\n0.727874 0.544681 0.494592 F\n0.298798 0.187878 0.307980 F\n0.701202 0.812122 0.692020 F\n0.272126 0.455319 0.505408 F\n0.216428 0.790609 0.623543 F\n0.524007 0.527771 0.250439 F\n0.015197 0.773369 0.406584 F\n0.515197 0.226631 0.093416 F\n0.024007 0.472229 0.249561 F\n0.772126 0.544681 0.994592 F\n0.798798 0.812122 0.192020 F\n0.283572 0.790609 0.123543 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.787184877130857,
"density_atomic": 0.07489828708443592,
"volume": 373.84032519240986,
"volume_molar": 8.040425214545952,
"formula_full": "Li4 Mn4 F20",
"formula_reduced": "LiMnF5",
"formula_anonymous": "ABC5",
"energy": -156.28389769,
"energy_per_atom": -5.581567774642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.37189769,
"band_gap": 2.3383,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0033124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.988000Z",
"spacegroup": 14
},
{
"id": "mp-1228571",
"created_at": "2022-09-04T14:47:09.110062Z",
"structure_string": "Ba2 Pr2 Co4 O11\n1.0\n-2.830062 2.830062 7.681991\n2.830062 -2.830062 7.681991\n2.830062 2.830062 -7.681991\nBa Pr Co O\n2 2 4 11\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.374810 0.374810 0.000000 Co\n0.879119 0.879119 0.000000 Co\n0.625190 0.625190 0.000000 Co\n0.120881 0.120881 0.000000 Co\n0.157855 0.157855 0.525564 O\n0.632291 0.632291 0.474436 O\n0.367709 0.367709 0.525564 O\n0.842145 0.842145 0.474436 O\n0.632291 0.157855 0.000000 O\n0.157855 0.632291 0.000000 O\n0.367709 0.842145 0.000000 O\n0.842145 0.367709 0.000000 O\n0.238951 0.238951 0.000000 O\n0.761049 0.761049 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Pr",
"density": 6.5326059621589385,
"density_atomic": 0.07720188698869973,
"volume": 246.10797405484516,
"volume_molar": 7.800509799561609,
"formula_full": "Ba2 Pr2 Co4 O11",
"formula_reduced": "Ba2Pr2Co4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -140.03198201,
"energy_per_atom": -7.37010431631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.92298201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0022528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.599000Z",
"spacegroup": 139
},
{
"id": "mp-743861",
"created_at": "2022-09-04T14:47:09.841895Z",
"structure_string": "Ca6 La2 Mn7 Cr1 O24\n1.0\n7.652624 0.000000 0.000000\n0.016713 7.690020 0.000000\n0.021182 0.030144 7.698392\nCa La Mn Cr O\n6 2 7 1 24\ndirect\n0.248832 0.737165 0.227504 Ca\n0.750929 0.273408 0.264262 Ca\n0.249071 0.726592 0.735738 Ca\n0.751168 0.262835 0.772496 Ca\n0.250030 0.239267 0.730469 Ca\n0.749970 0.760733 0.269531 Ca\n0.750772 0.765075 0.759410 La\n0.249228 0.234925 0.240590 La\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.249862 0.538041 0.462771 O\n0.539139 0.527870 0.249809 O\n0.960910 0.530514 0.250603 O\n0.457666 0.750253 0.965384 O\n0.039793 0.745261 0.963713 O\n0.250618 0.470904 0.041510 O\n0.749382 0.529096 0.958490 O\n0.960207 0.254739 0.036287 O\n0.542334 0.249747 0.034616 O\n0.460861 0.472130 0.750191 O\n0.039090 0.469486 0.749397 O\n0.255425 0.051958 0.968443 O\n0.750138 0.461959 0.537229 O\n0.952449 0.029862 0.744456 O\n0.547255 0.028913 0.749520 O\n0.464581 0.249739 0.472889 O\n0.035256 0.250434 0.471337 O\n0.250576 0.975540 0.552014 O\n0.749424 0.024460 0.447986 O\n0.535419 0.750261 0.527111 O\n0.964744 0.749566 0.528663 O\n0.047551 0.970138 0.255544 O\n0.452745 0.971087 0.250480 O\n0.744575 0.948042 0.031557 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-La-Mn-O",
"density": 4.907221696193727,
"density_atomic": 0.08829215663712751,
"volume": 453.04137449486313,
"volume_molar": 6.82069731827985,
"formula_full": "Ca6 La2 Mn7 Cr1 O24",
"formula_reduced": "Ca6La2Mn7CrO24",
"formula_anonymous": "AB2C6D7E24",
"energy": -320.68350277,
"energy_per_atom": -8.01708756925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.52050277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0011377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.482000Z",
"spacegroup": 2
},
{
"id": "mp-1581389",
"created_at": "2022-09-04T14:47:10.184384Z",
"structure_string": "Al2 Cr2 W4 O16\n1.0\n5.106385 -0.039297 -0.129368\n-0.045364 5.547564 -0.008735\n0.159249 -0.014107 9.158010\nAl Cr W O\n2 2 4 16\ndirect\n0.246287 0.651283 0.249480 Al\n0.753460 0.349705 0.750310 Al\n0.751685 0.360476 0.249655 Cr\n0.248060 0.639170 0.749405 Cr\n0.746029 0.835490 0.500707 W\n0.744705 0.837196 0.001083 W\n0.252741 0.165259 0.499090 W\n0.255670 0.162699 0.998583 W\n0.407248 0.384082 0.135395 O\n0.091516 0.391249 0.360872 O\n0.592366 0.615234 0.865006 O\n0.908363 0.607736 0.638579 O\n0.419970 0.880585 0.615406 O\n0.090601 0.881631 0.887816 O\n0.579797 0.121078 0.384715 O\n0.910678 0.116666 0.112602 O\n0.931162 0.623603 0.139483 O\n0.574140 0.627881 0.360771 O\n0.068750 0.376992 0.861342 O\n0.426605 0.371805 0.639417 O\n0.414994 0.874640 0.119878 O\n0.585693 0.125659 0.880153 O\n0.093142 0.879673 0.385313 O\n0.906338 0.120208 0.614941 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"Cr",
"W",
"O"
],
"chemical_system": "Al-Cr-O-W",
"density": 7.353681135972007,
"density_atomic": 0.09247650047950333,
"volume": 259.5253915919905,
"volume_molar": 6.512076829004531,
"formula_full": "Al2 Cr2 W4 O16",
"formula_reduced": "AlCr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -216.25719786,
"energy_per_atom": -9.0107165775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.51519786,
"band_gap": 1.8873000000000009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.140000Z",
"spacegroup": 2
},
{
"id": "mp-1523344",
"created_at": "2022-09-04T14:47:10.205760Z",
"structure_string": "K1 Sr1 La1 Mn1 O6\n1.0\n-0.000000 -4.246958 -4.246958\n4.246958 0.000000 -4.246958\n4.246958 -4.246958 0.000000\nK Sr La Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Mn\n0.725011 0.274989 0.274989 O\n0.274989 0.725011 0.725011 O\n0.725011 0.274989 0.725011 O\n0.274989 0.725011 0.274989 O\n0.725011 0.725011 0.274989 O\n0.274989 0.274989 0.725011 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "K-La-Mn-O-Sr",
"density": 4.515032774692084,
"density_atomic": 0.06527338061165218,
"volume": 153.20180916468215,
"volume_molar": 9.226028594763738,
"formula_full": "K1 Sr1 La1 Mn1 O6",
"formula_reduced": "KSrLaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -70.02696434,
"energy_per_atom": -7.002696434000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.23696434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.383000Z",
"spacegroup": 216
},
{
"id": "mp-1208119",
"created_at": "2022-09-04T14:47:10.704566Z",
"structure_string": "U8 Fe2\n1.0\n-4.743691 -4.743691 0.000000\n-4.743691 0.000000 -4.743691\n0.000000 -4.743691 -4.743691\nU Fe\n8 2\ndirect\n0.602890 0.602890 0.602890 U\n0.191331 0.602890 0.602890 U\n0.602890 0.191331 0.602890 U\n0.558669 0.147110 0.147110 U\n0.147110 0.147110 0.147110 U\n0.602890 0.602890 0.191331 U\n0.147110 0.558669 0.147110 U\n0.147110 0.147110 0.558669 U\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n",
"nsites": 10,
"nelements": 2,
"elements": [
"U",
"Fe"
],
"chemical_system": "Fe-U",
"density": 15.679907486627505,
"density_atomic": 0.046840425247597205,
"volume": 213.4908030219682,
"volume_molar": 12.856716667637258,
"formula_full": "U8 Fe2",
"formula_reduced": "U4Fe",
"formula_anonymous": "AB4",
"energy": -100.08746937,
"energy_per_atom": -10.008746937,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.08746937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9906759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.166000Z",
"spacegroup": 227
},
{
"id": "mp-1237097",
"created_at": "2022-09-04T14:47:09.115441Z",
"structure_string": "Be4 Ni2 N4 O12 F16\n1.0\n-5.379526 0.000000 1.149105\n-0.820611 0.000000 -7.515805\n0.000000 -12.106528 0.000000\nBe Ni N O F\n4 2 4 12 16\ndirect\n0.713499 0.548611 0.865451 Be\n0.286501 0.451389 0.134549 Be\n0.286501 0.951389 0.365451 Be\n0.713499 0.048611 0.634549 Be\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.824595 0.620320 0.219692 N\n0.175405 0.379680 0.780308 N\n0.175405 0.879680 0.719692 N\n0.824595 0.120320 0.280308 N\n0.792174 0.005147 0.938977 O\n0.207826 0.994853 0.061023 O\n0.207826 0.494853 0.438977 O\n0.792174 0.505147 0.561023 O\n0.432049 0.688140 0.581207 O\n0.567951 0.311860 0.418793 O\n0.567951 0.811860 0.081207 O\n0.432049 0.188140 0.918793 O\n0.214686 0.843220 0.806583 O\n0.785314 0.156780 0.193417 O\n0.785314 0.656780 0.306583 O\n0.214686 0.343220 0.693417 O\n0.895648 0.553404 0.765300 F\n0.104352 0.446596 0.234700 F\n0.104352 0.946596 0.265300 F\n0.895648 0.053404 0.734700 F\n0.798923 0.713677 0.942785 F\n0.201077 0.286324 0.057215 F\n0.201077 0.786323 0.442785 F\n0.798923 0.213676 0.557215 F\n0.737722 0.874151 0.566568 F\n0.262278 0.125849 0.433432 F\n0.262278 0.625849 0.066568 F\n0.737722 0.374151 0.933432 F\n0.452596 0.568840 0.820764 F\n0.547404 0.431160 0.179236 F\n0.547404 0.931160 0.320764 F\n0.452596 0.068840 0.679236 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Be",
"Ni",
"N",
"O",
"F"
],
"chemical_system": "Be-F-N-Ni-O",
"density": 2.338573691052667,
"density_atomic": 0.07586332837185819,
"volume": 500.900775322379,
"volume_molar": 7.938144673117106,
"formula_full": "Be4 Ni2 N4 O12 F16",
"formula_reduced": "Be2NiN2(O3F4)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -196.9427662,
"energy_per_atom": -5.18270437368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.2247662,
"band_gap": 0.4171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0021163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.809000Z",
"spacegroup": 14
}
]
}