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&page=12150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12148",
"results": [
{
"id": "mp-1223518",
"created_at": "2022-09-04T14:44:13.172124Z",
"structure_string": "K1 Ba2 Bi3 O9\n1.0\n3.093782 -5.358588 0.000000\n3.093782 5.358588 0.000000\n0.000000 0.000000 7.581401\nK Ba Bi O\n1 2 3 9\ndirect\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.331605 Ba\n0.333333 0.666667 0.668395 Ba\n0.000000 0.000000 0.500000 Bi\n0.666667 0.333333 0.836290 Bi\n0.333333 0.666667 0.163710 Bi\n0.828966 0.171034 0.654849 O\n0.500000 0.500000 0.000000 O\n0.171034 0.828966 0.345151 O\n0.657932 0.828966 0.345151 O\n0.342068 0.171034 0.654849 O\n0.000000 0.500000 0.000000 O\n0.828966 0.657932 0.654849 O\n0.500000 0.000000 0.000000 O\n0.171034 0.342068 0.345151 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"K",
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-K-O",
"density": 7.16530091201999,
"density_atomic": 0.059672154642683876,
"volume": 251.37352739849624,
"volume_molar": 10.09204510220974,
"formula_full": "K1 Ba2 Bi3 O9",
"formula_reduced": "KBa2(BiO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -91.40571396,
"energy_per_atom": -6.093714264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.22271396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.564000Z",
"spacegroup": 164
},
{
"id": "mp-21333",
"created_at": "2022-09-04T14:44:13.286505Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.407542 0.001559 3.120710\n1.803986 5.097758 -3.120714\n-5.407543 -0.001563 3.120711\nCd Fe O\n2 4 8\ndirect\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.000000 0.500000 0.500001 Fe\n0.500001 0.500000 0.000001 Fe\n0.000000 0.000000 0.500001 Fe\n0.000001 0.500000 0.000000 Fe\n0.197409 0.732439 0.464969 O\n0.232531 0.267561 0.964970 O\n0.232441 0.697408 0.964966 O\n0.232441 0.267474 0.535033 O\n0.767558 0.302592 0.035033 O\n0.767558 0.732525 0.464967 O\n0.802591 0.267561 0.535030 O\n0.767469 0.732439 0.035030 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 5.561630659734036,
"density_atomic": 0.08137854848908371,
"volume": 172.03550886482068,
"volume_molar": 7.400157500729843,
"formula_full": "Cd2 Fe4 O8",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -98.02249586,
"energy_per_atom": -7.001606847142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.50249586,
"band_gap": 1.8272,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.309000Z",
"spacegroup": 227
},
{
"id": "mp-766175",
"created_at": "2022-09-04T14:44:13.100812Z",
"structure_string": "Rb2 In2 B2 P4 H2 O18\n1.0\n5.416695 0.000000 0.000000\n0.484671 8.439662 0.000000\n1.416942 0.311155 8.477431\nRb In B P H O\n2 2 2 4 2 18\ndirect\n0.278164 0.169636 0.382644 Rb\n0.721836 0.830364 0.617356 Rb\n0.274939 0.688971 0.300065 In\n0.725061 0.311029 0.699935 In\n0.108891 0.771352 0.941164 B\n0.891109 0.228648 0.058836 B\n0.192804 0.081203 0.808998 P\n0.218078 0.568651 0.692119 P\n0.781922 0.431349 0.307881 P\n0.807196 0.918797 0.191002 P\n0.412248 0.629382 0.983232 H\n0.587752 0.370618 0.016768 H\n0.025966 0.903031 0.285517 O\n0.078194 0.428221 0.652701 O\n0.045126 0.658539 0.830312 O\n0.274603 0.690499 0.044654 O\n0.128125 0.172594 0.966120 O\n0.265567 0.691105 0.551398 O\n0.249023 0.902302 0.851675 O\n0.529657 0.481898 0.250786 O\n0.437577 0.137398 0.713228 O\n0.562423 0.862602 0.286772 O\n0.470343 0.518102 0.749214 O\n0.750977 0.097698 0.148325 O\n0.734433 0.308895 0.448602 O\n0.871875 0.827406 0.033880 O\n0.725397 0.309501 0.955346 O\n0.954874 0.341461 0.169688 O\n0.921806 0.571779 0.347299 O\n0.974034 0.096969 0.714483 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Rb",
"In",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-In-O-P-Rb",
"density": 3.582451860165044,
"density_atomic": 0.07741008688188576,
"volume": 387.5463936085584,
"volume_molar": 7.779529777803678,
"formula_full": "Rb2 In2 B2 P4 H2 O18",
"formula_reduced": "RbInBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -213.9472015,
"energy_per_atom": -7.1315733833333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.5812015,
"band_gap": 3.8236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.374000Z",
"spacegroup": 2
},
{
"id": "mp-756245",
"created_at": "2022-09-04T14:44:13.103787Z",
"structure_string": "Ba2 Y2 I10\n1.0\n10.972260 3.227805 0.000000\n-10.972260 3.227805 0.000000\n0.000000 0.487587 7.795345\nBa Y I\n2 2 10\ndirect\n0.327773 0.672227 0.750000 Ba\n0.672227 0.327773 0.250000 Ba\n0.077227 0.922773 0.750000 Y\n0.922773 0.077227 0.250000 Y\n0.724407 0.788453 0.596629 I\n0.788453 0.724407 0.096629 I\n0.805258 0.184338 0.997308 I\n0.630386 0.369614 0.750000 I\n0.815662 0.194742 0.502692 I\n0.184338 0.805258 0.497308 I\n0.369614 0.630386 0.250000 I\n0.194742 0.815662 0.002692 I\n0.211547 0.275593 0.903371 I\n0.275593 0.211547 0.403371 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Y",
"I"
],
"chemical_system": "Ba-I-Y",
"density": 5.177141459743777,
"density_atomic": 0.02535474921446681,
"volume": 552.1647988540126,
"volume_molar": 23.751529581542506,
"formula_full": "Ba2 Y2 I10",
"formula_reduced": "BaYI5",
"formula_anonymous": "ABC5",
"energy": -56.70915039,
"energy_per_atom": -4.050653599285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.91915039,
"band_gap": 2.1035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.208000Z",
"spacegroup": 15
},
{
"id": "mp-571150",
"created_at": "2022-09-04T14:44:13.111896Z",
"structure_string": "Cs2 Zr7 C1 I18\n1.0\n10.498795 -5.541730 0.000000\n10.498795 5.541730 0.000000\n7.573624 0.000000 9.141974\nCs Zr C I\n2 7 1 18\ndirect\n0.775739 0.775739 0.775739 Cs\n0.224261 0.224261 0.224261 Cs\n0.143450 0.911534 0.814012 Zr\n0.856550 0.088466 0.185988 Zr\n0.088466 0.185988 0.856550 Zr\n0.185988 0.856550 0.088466 Zr\n0.911534 0.814012 0.143450 Zr\n0.814012 0.143450 0.911534 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 C\n0.218140 0.471081 0.644472 I\n0.781860 0.528919 0.355528 I\n0.343336 0.054413 0.932546 I\n0.656664 0.945587 0.067454 I\n0.932546 0.343336 0.054413 I\n0.712557 0.876351 0.412006 I\n0.355528 0.781860 0.528919 I\n0.587994 0.287443 0.123649 I\n0.287443 0.123649 0.587994 I\n0.123649 0.587994 0.287443 I\n0.945587 0.067454 0.656664 I\n0.412006 0.712557 0.876351 I\n0.876351 0.412006 0.712557 I\n0.067454 0.656664 0.945587 I\n0.471081 0.644472 0.218140 I\n0.644472 0.218140 0.471081 I\n0.528919 0.355528 0.781860 I\n0.054413 0.932546 0.343336 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Zr",
"C",
"I"
],
"chemical_system": "C-Cs-I-Zr",
"density": 4.996147017496417,
"density_atomic": 0.02632105153654687,
"volume": 1063.787286808124,
"volume_molar": 22.87955992806076,
"formula_full": "Cs2 Zr7 C1 I18",
"formula_reduced": "Cs2Zr7CI18",
"formula_anonymous": "AB2C7D18",
"energy": -134.99553205,
"energy_per_atom": -4.821269001785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.17353205,
"band_gap": 1.6807,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.479000Z",
"spacegroup": 148
},
{
"id": "mp-1027981",
"created_at": "2022-09-04T14:44:13.113756Z",
"structure_string": "Mg14 Zn1 Fe1\n1.0\n6.254495 0.000000 0.000000\n-3.127248 5.416551 -0.000000\n0.000000 0.000000 9.770715\nMg Zn Fe\n14 1 1\ndirect\n0.167415 0.833707 0.125000 Mg\n0.166000 0.832999 0.625000 Mg\n0.666293 0.332585 0.125000 Mg\n0.667001 0.334000 0.625000 Mg\n0.666293 0.833707 0.125000 Mg\n0.667001 0.832999 0.625000 Mg\n0.324279 0.175721 0.381770 Mg\n0.324279 0.175721 0.868230 Mg\n0.324279 0.648558 0.381770 Mg\n0.324279 0.648558 0.868230 Mg\n0.851442 0.175721 0.381770 Mg\n0.851442 0.175721 0.868230 Mg\n0.833333 0.666667 0.373409 Mg\n0.833333 0.666667 0.876591 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Fe"
],
"chemical_system": "Fe-Mg-Zn",
"density": 2.3152716582272737,
"density_atomic": 0.04833687289346295,
"volume": 331.0102421243686,
"volume_molar": 12.458689194216431,
"formula_full": "Mg14 Zn1 Fe1",
"formula_reduced": "Mg14ZnFe",
"formula_anonymous": "ABC14",
"energy": -30.4999838,
"energy_per_atom": -1.9062489875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.4999838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0288576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.576000Z",
"spacegroup": 187
},
{
"id": "mp-1175466",
"created_at": "2022-09-04T14:44:13.115128Z",
"structure_string": "Li9 Co7 O16\n1.0\n9.743236 -2.881710 0.000000\n9.743236 2.881710 0.000000\n8.890926 0.000000 4.917960\nLi Co O\n9 7 16\ndirect\n0.251145 0.251145 0.251145 Li\n0.245562 0.756272 0.245562 Li\n0.243728 0.754438 0.754438 Li\n0.245562 0.245562 0.756272 Li\n0.754438 0.754438 0.243728 Li\n0.756272 0.245562 0.245562 Li\n0.754438 0.243728 0.754438 Li\n0.748855 0.748855 0.748855 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.143210 0.608604 0.143210 O\n0.125826 0.125826 0.125826 O\n0.143210 0.143210 0.608604 O\n0.125036 0.627592 0.627592 O\n0.608604 0.143210 0.143210 O\n0.627592 0.627592 0.125036 O\n0.631010 0.631010 0.631010 O\n0.627592 0.125036 0.627592 O\n0.372408 0.874964 0.372408 O\n0.368990 0.368990 0.368990 O\n0.372408 0.372408 0.874964 O\n0.391396 0.856790 0.856790 O\n0.874964 0.372408 0.372408 O\n0.856790 0.856790 0.391396 O\n0.874174 0.874174 0.874174 O\n0.856790 0.391396 0.856790 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.395346305261673,
"density_atomic": 0.11587279820424891,
"volume": 276.1649023405271,
"volume_molar": 5.197199733957212,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -200.23595084,
"energy_per_atom": -6.25737346375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.77795084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.019619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.086000Z",
"spacegroup": 166
},
{
"id": "mp-1174095",
"created_at": "2022-09-04T14:44:13.121004Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.939612 0.000000 0.000000\n0.000000 5.926150 0.000000\n0.000000 0.081088 8.108976\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.007575 0.513303 Li\n0.500000 0.249048 0.254685 Li\n0.000000 0.492591 0.990491 Li\n0.500000 0.762794 0.742043 Li\n0.500000 0.237079 0.743620 Li\n0.000000 0.003962 0.990988 Mn\n0.000000 0.487119 0.510007 Co\n0.500000 0.754803 0.261302 Co\n0.000000 0.513458 0.270044 O\n0.500000 0.773287 0.006801 O\n0.000000 0.997935 0.766849 O\n0.500000 0.267869 0.497548 O\n0.000000 0.501737 0.722010 O\n0.500000 0.741593 0.492795 O\n0.000000 0.987014 0.237014 O\n0.500000 0.222136 0.000500 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.943836982839907,
"density_atomic": 0.11326384902366902,
"volume": 141.2630785367045,
"volume_molar": 5.31691339461856,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.71306241,
"energy_per_atom": -6.357066400625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.27306241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9989676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.199000Z",
"spacegroup": 6
},
{
"id": "mp-1097217",
"created_at": "2022-09-04T14:44:13.125427Z",
"structure_string": "Y2 Al1 Tl1\n1.0\n-5.904698 6.609258 9.336448\n5.904698 -6.609258 9.336448\n5.904698 6.609258 -9.336448\nY Al Tl\n2 1 1\ndirect\n0.000000 0.245196 0.245196 Y\n0.000000 0.754804 0.754804 Y\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Al",
"Tl"
],
"chemical_system": "Al-Tl-Y",
"density": 0.46619515093698927,
"density_atomic": 0.002744529616627638,
"volume": 1457.4446476241822,
"volume_molar": 219.42342044753562,
"formula_full": "Y2 Al1 Tl1",
"formula_reduced": "Y2AlTl",
"formula_anonymous": "ABC2",
"energy": -10.38211849,
"energy_per_atom": -2.5955296225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.38211849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.997749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.884000Z",
"spacegroup": 71
},
{
"id": "mp-555997",
"created_at": "2022-09-04T14:44:13.143313Z",
"structure_string": "Os2 C8 Cl4 O8\n1.0\n6.089417 0.000000 0.000000\n0.000000 6.089417 0.000000\n0.000000 0.000000 12.074053\nOs C Cl O\n2 8 4 8\ndirect\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n0.660570 0.660570 0.383802 C\n0.339430 0.339430 0.383802 C\n0.339430 0.339430 0.616198 C\n0.160570 0.839430 0.116198 C\n0.839430 0.160570 0.116198 C\n0.839430 0.160570 0.883802 C\n0.660570 0.660570 0.616198 C\n0.160570 0.839430 0.883802 C\n0.283393 0.283393 0.000000 Cl\n0.716607 0.716607 0.000000 Cl\n0.783393 0.216607 0.500000 Cl\n0.216607 0.783393 0.500000 Cl\n0.251049 0.748951 0.186105 O\n0.751049 0.751049 0.313895 O\n0.748951 0.251049 0.186105 O\n0.748951 0.251049 0.813895 O\n0.248951 0.248951 0.686105 O\n0.248951 0.248951 0.313895 O\n0.751049 0.751049 0.686105 O\n0.251049 0.748951 0.813895 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Os",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Os",
"density": 2.768144489626278,
"density_atomic": 0.04913807878241904,
"volume": 447.717952047228,
"volume_molar": 12.255547854578804,
"formula_full": "Os2 C8 Cl4 O8",
"formula_reduced": "OsC4(ClO2)2",
"formula_anonymous": "AB2C4D4",
"energy": -166.36843158,
"energy_per_atom": -7.562201435454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.41643158,
"band_gap": 2.3422,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.169000Z",
"spacegroup": 136
},
{
"id": "mp-1210137",
"created_at": "2022-09-04T14:44:13.138572Z",
"structure_string": "Nd4 Ta12 O38\n1.0\n-3.231552 -5.597212 0.000000\n-3.231552 5.597212 0.000000\n0.000000 0.000000 -20.577728\nNd Ta O\n4 12 38\ndirect\n0.666667 0.333333 0.000000 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.500000 Nd\n0.666667 0.333333 0.500000 Nd\n0.654710 0.654710 0.843292 Ta\n0.345290 0.345290 0.156708 Ta\n0.000000 0.345290 0.843292 Ta\n0.345290 0.345290 0.343292 Ta\n0.000000 0.345290 0.656708 Ta\n0.000000 0.654710 0.156708 Ta\n0.654710 0.654710 0.656708 Ta\n0.000000 0.654710 0.343292 Ta\n0.345290 0.000000 0.843292 Ta\n0.654710 0.000000 0.156708 Ta\n0.654710 0.000000 0.343292 Ta\n0.345290 0.000000 0.656708 Ta\n0.597860 0.597860 0.750000 O\n0.402140 0.402140 0.250000 O\n0.000000 0.402140 0.750000 O\n0.000000 0.597860 0.250000 O\n0.402140 0.000000 0.750000 O\n0.597860 0.000000 0.250000 O\n0.666667 0.333333 0.843117 O\n0.333333 0.666667 0.156883 O\n0.333333 0.666667 0.343117 O\n0.333333 0.666667 0.656883 O\n0.666667 0.333333 0.656883 O\n0.666667 0.333333 0.343117 O\n0.666667 0.333333 0.156883 O\n0.333333 0.666667 0.843117 O\n0.767824 0.767824 0.343179 O\n0.232176 0.232176 0.656821 O\n0.000000 0.232176 0.343179 O\n0.232176 0.232176 0.843179 O\n0.000000 0.232176 0.156821 O\n0.000000 0.767824 0.656821 O\n0.767824 0.767824 0.156821 O\n0.000000 0.767824 0.843179 O\n0.232176 0.000000 0.343179 O\n0.767824 0.000000 0.656821 O\n0.767824 0.000000 0.843179 O\n0.232176 0.000000 0.156821 O\n0.595673 0.595673 0.935809 O\n0.404327 0.404327 0.064191 O\n0.000000 0.404327 0.935809 O\n0.404327 0.404327 0.435809 O\n0.000000 0.404327 0.564191 O\n0.000000 0.595673 0.064191 O\n0.595673 0.595673 0.564191 O\n0.000000 0.595673 0.435809 O\n0.404327 0.000000 0.935809 O\n0.595673 0.000000 0.064191 O\n0.595673 0.000000 0.435809 O\n0.404327 0.000000 0.564191 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Nd",
"Ta",
"O"
],
"chemical_system": "Nd-O-Ta",
"density": 7.486901233798947,
"density_atomic": 0.07254098302879665,
"volume": 744.4067855899275,
"volume_molar": 8.301708232447561,
"formula_full": "Nd4 Ta12 O38",
"formula_reduced": "Nd2Ta6O19",
"formula_anonymous": "A2B6C19",
"energy": -526.96852375,
"energy_per_atom": -9.758676365740742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.86252375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2996667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.370000Z",
"spacegroup": 193
},
{
"id": "mp-1202926",
"created_at": "2022-09-04T14:44:13.140071Z",
"structure_string": "Au6 N6 Cl24 O4\n1.0\n5.731299 7.121436 0.000000\n-5.731299 7.121436 0.000000\n0.000000 5.896182 14.953497\nAu N Cl O\n6 6 24 4\ndirect\n0.954970 0.867108 0.406469 Au\n0.132892 0.045030 0.093531 Au\n0.045030 0.132892 0.593531 Au\n0.867108 0.954970 0.906469 Au\n0.586654 0.413346 0.250000 Au\n0.413346 0.586654 0.750000 Au\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.993052 0.401325 0.346928 N\n0.598675 0.006948 0.153072 N\n0.006948 0.598675 0.653072 N\n0.401325 0.993052 0.846928 N\n0.833923 0.650731 0.456952 Cl\n0.349269 0.166077 0.043048 Cl\n0.166077 0.349269 0.543048 Cl\n0.650731 0.833923 0.956952 Cl\n0.093923 0.070578 0.342576 Cl\n0.929422 0.906077 0.157424 Cl\n0.906077 0.929422 0.657424 Cl\n0.070578 0.093923 0.842576 Cl\n0.722973 0.041361 0.431296 Cl\n0.958639 0.277027 0.068704 Cl\n0.277027 0.958639 0.568704 Cl\n0.041361 0.722973 0.931296 Cl\n0.186818 0.679575 0.390371 Cl\n0.320425 0.813182 0.109629 Cl\n0.813182 0.320425 0.609629 Cl\n0.679575 0.186818 0.890371 Cl\n0.752902 0.588999 0.167490 Cl\n0.411001 0.247098 0.332510 Cl\n0.247098 0.411001 0.832510 Cl\n0.588999 0.752902 0.667490 Cl\n0.623517 0.445791 0.379099 Cl\n0.554209 0.376483 0.120901 Cl\n0.376483 0.554209 0.620901 Cl\n0.445791 0.623517 0.879099 Cl\n0.254951 0.660872 0.135731 O\n0.339128 0.745049 0.364269 O\n0.745049 0.339128 0.864269 O\n0.660872 0.254951 0.635731 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Au",
"N",
"Cl",
"O"
],
"chemical_system": "Au-Cl-N-O",
"density": 2.9665621460887994,
"density_atomic": 0.03276925636580213,
"volume": 1220.656323521087,
"volume_molar": 18.37741049957021,
"formula_full": "Au6 N6 Cl24 O4",
"formula_reduced": "Au3N3(Cl6O)2",
"formula_anonymous": "A2B3C3D12",
"energy": -121.92001831,
"energy_per_atom": -3.04800045775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.43601830999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.746692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.709000Z",
"spacegroup": 15
}
]
}