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=-updated_at&page=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=72",
"results": [
{
"id": "mp-12018",
"created_at": "2022-09-04T14:48:28.927841Z",
"structure_string": "Nd1 Al4 Ge2 Au1\n1.0\n10.577966 -2.138054 0.000000\n10.577966 2.138054 0.000000\n10.145815 0.000000 3.677917\nNd Al Ge Au\n1 4 2 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.917217 0.917217 0.917217 Al\n0.691877 0.691877 0.691877 Al\n0.082783 0.082783 0.082783 Al\n0.308123 0.308123 0.308123 Al\n0.775554 0.775554 0.775554 Ge\n0.224446 0.224446 0.224446 Ge\n0.000000 0.000000 0.000000 Au\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Nd",
"Al",
"Ge",
"Au"
],
"chemical_system": "Al-Au-Ge-Nd",
"density": 5.933157800600139,
"density_atomic": 0.0480880570850997,
"volume": 166.36147278403635,
"volume_molar": 12.5231525768297,
"formula_full": "Nd1 Al4 Ge2 Au1",
"formula_reduced": "NdAl4Ge2Au",
"formula_anonymous": "ABC2D4",
"energy": -35.82620646,
"energy_per_atom": -4.4782758075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.82620646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.452000Z",
"spacegroup": 166
},
{
"id": "mp-1220624",
"created_at": "2022-09-04T14:48:30.247360Z",
"structure_string": "Nd8 Eu4 Be4 O20\n1.0\n6.609134 0.000000 0.000000\n0.000000 7.287868 0.000000\n0.000000 0.000000 9.608139\nNd Eu Be O\n8 4 4 20\ndirect\n0.096137 0.745598 0.523571 Nd\n0.403863 0.745598 0.023571 Nd\n0.903863 0.245598 0.476429 Nd\n0.596137 0.245598 0.976429 Nd\n0.922756 0.526306 0.172891 Nd\n0.077244 0.026306 0.827109 Nd\n0.422756 0.026306 0.327109 Nd\n0.577244 0.526306 0.672891 Nd\n0.583328 0.980328 0.675074 Eu\n0.416672 0.480328 0.324926 Eu\n0.083328 0.480328 0.824926 Eu\n0.916672 0.980328 0.175074 Eu\n0.691056 0.749416 0.400815 Be\n0.808944 0.749416 0.900815 Be\n0.308944 0.249416 0.599185 Be\n0.191056 0.249416 0.099185 Be\n0.164513 0.749114 0.277071 O\n0.335487 0.749114 0.777071 O\n0.835487 0.249114 0.722929 O\n0.664513 0.249114 0.222929 O\n0.634748 0.750427 0.228398 O\n0.865252 0.750427 0.728398 O\n0.365252 0.250427 0.771602 O\n0.134748 0.250427 0.271602 O\n0.020394 0.750208 0.990364 O\n0.479606 0.750208 0.490364 O\n0.979606 0.250208 0.009636 O\n0.520394 0.250208 0.509636 O\n0.311031 0.058798 0.067041 O\n0.194661 0.439805 0.566505 O\n0.688969 0.558798 0.932959 O\n0.805339 0.939805 0.433495 O\n0.694661 0.939805 0.933495 O\n0.811031 0.558798 0.432959 O\n0.305339 0.439805 0.066505 O\n0.188969 0.058798 0.567041 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Nd",
"Eu",
"Be",
"O"
],
"chemical_system": "Be-Eu-Nd-O",
"density": 7.598985223967748,
"density_atomic": 0.07778899635539838,
"volume": 462.7903905010555,
"volume_molar": 7.741635761035344,
"formula_full": "Nd8 Eu4 Be4 O20",
"formula_reduced": "Nd2EuBeO5",
"formula_anonymous": "ABC2D5",
"energy": -318.40967162,
"energy_per_atom": -8.844713100555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.66967162,
"band_gap": 0.3672000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.8011937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.433000Z",
"spacegroup": 33
},
{
"id": "mp-770891",
"created_at": "2022-09-04T14:48:28.497046Z",
"structure_string": "Ti3 Cr3 Sb2 O16\n1.0\n-5.959030 0.000000 0.000000\n2.976927 5.195730 0.000000\n-0.010876 -0.037107 -9.334162\nTi Cr Sb O\n3 3 2 16\ndirect\n0.334867 0.168078 0.788385 Ti\n0.830091 0.665020 0.787563 Ti\n0.158753 0.824817 0.299956 Ti\n0.827871 0.171176 0.790501 Cr\n0.170686 0.340646 0.289642 Cr\n0.660693 0.839303 0.279316 Cr\n0.667484 0.325902 0.509772 Sb\n0.334008 0.662670 0.010963 Sb\n0.339625 0.162565 0.396833 O\n0.520807 0.475501 0.658583 O\n0.659010 0.342150 0.896206 O\n0.001439 0.996419 0.695325 O\n0.991916 0.994302 0.198267 O\n0.829787 0.655911 0.396985 O\n0.516843 0.043798 0.660724 O\n0.954496 0.480522 0.659720 O\n0.174247 0.826434 0.893762 O\n0.832299 0.164421 0.398998 O\n0.048048 0.532775 0.161184 O\n0.482818 0.957128 0.160812 O\n0.345379 0.680688 0.393572 O\n0.173621 0.337089 0.898556 O\n0.484317 0.527605 0.161344 O\n0.660695 0.824880 0.897309 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-Ti",
"density": 4.591478813079939,
"density_atomic": 0.08304505198081458,
"volume": 288.9997588964672,
"volume_molar": 7.251655115335782,
"formula_full": "Ti3 Cr3 Sb2 O16",
"formula_reduced": "Ti3Cr3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -200.7637475,
"energy_per_atom": -8.365156145833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.7747475,
"band_gap": 0.7077999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.432000Z",
"spacegroup": 1
},
{
"id": "mp-18451",
"created_at": "2022-09-04T14:48:23.513264Z",
"structure_string": "K2 Er6 F20\n1.0\n0.000000 5.778274 5.778274\n5.778274 0.000000 5.778274\n5.778274 5.778274 0.000000\nK Er F\n2 6 20\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.240531 0.759469 0.240531 Er\n0.759469 0.240531 0.240531 Er\n0.240531 0.759469 0.759469 Er\n0.240531 0.240531 0.759469 Er\n0.759469 0.240531 0.759469 Er\n0.759469 0.759469 0.240531 Er\n0.829938 0.170062 0.500000 F\n0.500000 0.170062 0.829938 F\n0.829938 0.500000 0.170062 F\n0.500000 0.170062 0.500000 F\n0.829938 0.500000 0.500000 F\n0.170062 0.500000 0.829938 F\n0.500000 0.829938 0.500000 F\n0.500000 0.500000 0.170062 F\n0.888344 0.334967 0.888344 F\n0.111656 0.111656 0.665033 F\n0.665033 0.111656 0.111656 F\n0.111656 0.111656 0.111656 F\n0.334967 0.888344 0.888344 F\n0.888344 0.888344 0.888344 F\n0.888344 0.888344 0.334967 F\n0.111656 0.665033 0.111656 F\n0.170062 0.829938 0.500000 F\n0.500000 0.829938 0.170062 F\n0.170062 0.500000 0.500000 F\n0.500000 0.500000 0.829938 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Er",
"F"
],
"chemical_system": "Er-F-K",
"density": 6.2905482620863005,
"density_atomic": 0.0725660761583159,
"volume": 385.85522991367185,
"volume_molar": 8.298837526865338,
"formula_full": "K2 Er6 F20",
"formula_reduced": "KEr3F10",
"formula_anonymous": "AB3C10",
"energy": -188.43688523,
"energy_per_atom": -6.729888758214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.19688523,
"band_gap": 7.0649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.426000Z",
"spacegroup": 225
},
{
"id": "mp-6663",
"created_at": "2022-09-04T14:48:27.653716Z",
"structure_string": "Na4 Li4 Ge16 O36\n1.0\n4.742192 0.000000 0.000000\n0.000000 9.475706 0.000000\n0.000000 0.000000 16.187736\nNa Li Ge O\n4 4 16 36\ndirect\n0.523840 0.981496 0.045482 Na\n0.523840 0.481496 0.454518 Na\n0.476160 0.981496 0.545482 Na\n0.476160 0.481496 0.954518 Na\n0.457067 0.267031 0.265100 Li\n0.542933 0.767031 0.734900 Li\n0.542933 0.267031 0.765100 Li\n0.457067 0.767031 0.234900 Li\n0.007643 0.290296 0.595443 Ge\n0.992357 0.790296 0.404557 Ge\n0.992357 0.290296 0.095443 Ge\n0.007643 0.790296 0.904557 Ge\n0.501818 0.499263 0.654905 Ge\n0.498182 0.999263 0.345095 Ge\n0.498182 0.499263 0.154905 Ge\n0.501818 0.999263 0.845095 Ge\n0.991416 0.707808 0.597889 Ge\n0.991416 0.207808 0.902111 Ge\n0.008584 0.707808 0.097889 Ge\n0.008584 0.207808 0.402111 Ge\n0.999420 0.501123 0.293470 Ge\n0.000580 0.001123 0.706530 Ge\n0.000580 0.501123 0.793470 Ge\n0.999420 0.001123 0.206530 Ge\n0.735143 0.337017 0.663615 O\n0.264857 0.837017 0.336385 O\n0.264857 0.337017 0.163615 O\n0.735143 0.837017 0.836385 O\n0.735327 0.587585 0.737879 O\n0.264673 0.087585 0.262121 O\n0.855449 0.621841 0.369350 O\n0.735327 0.087585 0.762121 O\n0.728540 0.585066 0.571206 O\n0.271460 0.085066 0.428794 O\n0.271460 0.585066 0.071206 O\n0.264673 0.587585 0.237879 O\n0.157191 0.261939 0.996685 O\n0.842809 0.761939 0.003315 O\n0.842809 0.261939 0.496685 O\n0.157191 0.761939 0.503315 O\n0.171303 0.865349 0.143207 O\n0.828697 0.365349 0.856793 O\n0.828697 0.865349 0.643207 O\n0.171303 0.365349 0.356793 O\n0.277257 0.912561 0.927151 O\n0.722743 0.412561 0.072849 O\n0.722743 0.912561 0.427151 O\n0.277257 0.412561 0.572849 O\n0.278658 0.916621 0.758123 O\n0.721342 0.416621 0.241877 O\n0.721342 0.916621 0.258123 O\n0.278658 0.416621 0.741877 O\n0.275465 0.164003 0.837463 O\n0.724535 0.664003 0.162537 O\n0.724535 0.164003 0.337463 O\n0.275465 0.664003 0.662537 O\n0.855449 0.121841 0.130650 O\n0.144551 0.621841 0.869350 O\n0.144551 0.121841 0.630650 O\n0.728540 0.085066 0.928794 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ge",
"O"
],
"chemical_system": "Ge-Li-Na-O",
"density": 4.241351867175948,
"density_atomic": 0.08248489507401031,
"volume": 727.4059080291544,
"volume_molar": 7.300901279678637,
"formula_full": "Na4 Li4 Ge16 O36",
"formula_reduced": "NaLiGe4O9",
"formula_anonymous": "ABC4D9",
"energy": -395.3991412900001,
"energy_per_atom": -6.589985688166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.66714129,
"band_gap": 2.6387,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002575,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.380000Z",
"spacegroup": 29
},
{
"id": "mp-1518429",
"created_at": "2022-09-04T14:48:29.158544Z",
"structure_string": "Ba2 Sm1 Se1 O6\n1.0\n0.000000 -4.256322 -4.256322\n4.256322 0.000000 -4.256322\n4.256322 -4.256322 0.000000\nBa Sm Se O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Se\n0.768588 0.231412 0.231412 O\n0.231412 0.768588 0.768588 O\n0.768588 0.231412 0.768588 O\n0.231412 0.768588 0.231412 O\n0.768588 0.768588 0.231412 O\n0.231412 0.231412 0.768588 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-Sm",
"density": 6.460193090107215,
"density_atomic": 0.06484351917836192,
"volume": 154.21741643129337,
"volume_molar": 9.287189893927854,
"formula_full": "Ba2 Sm1 Se1 O6",
"formula_reduced": "Ba2SmSeO6",
"formula_anonymous": "ABC2D6",
"energy": -68.04462404,
"energy_per_atom": -6.804462404000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.92262404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0767081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.373000Z",
"spacegroup": 225
},
{
"id": "mp-1099619",
"created_at": "2022-09-04T14:48:28.977817Z",
"structure_string": "Eu1 Mn1 O3\n1.0\n3.876972 0.000000 0.000000\n0.000000 3.876972 0.000000\n0.000000 0.000000 3.876972\nEu Mn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-O",
"density": 7.263423334369363,
"density_atomic": 0.08580093309474246,
"volume": 58.274424527282676,
"volume_molar": 7.0187357442258556,
"formula_full": "Eu1 Mn1 O3",
"formula_reduced": "EuMnO3",
"formula_anonymous": "ABC3",
"energy": -47.31338737,
"energy_per_atom": -9.462677474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.58438737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9954965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.366000Z",
"spacegroup": 221
},
{
"id": "mp-621024",
"created_at": "2022-09-04T14:48:23.348184Z",
"structure_string": "Gd6 C3 Cl5\n1.0\n3.633520 0.000230 0.666133\n1.760471 8.210042 0.642992\n-0.010229 -0.023635 10.288393\nGd C Cl\n6 3 5\ndirect\n0.574283 0.076804 0.779946 Gd\n0.958942 0.430471 0.660123 Gd\n0.683092 0.181579 0.454516 Gd\n0.048933 0.567298 0.340766 Gd\n0.319125 0.819919 0.543152 Gd\n0.431672 0.921892 0.217039 Gd\n0.126715 0.122754 0.625810 C\n0.878158 0.874084 0.372569 C\n0.506127 0.498082 0.499695 C\n0.744350 0.745954 0.757041 Cl\n0.380174 0.380021 0.871257 Cl\n0.251482 0.252618 0.239230 Cl\n0.632744 0.615683 0.129662 Cl\n0.001425 0.996429 0.998509 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Gd",
"C",
"Cl"
],
"chemical_system": "C-Cl-Gd",
"density": 6.257107916424846,
"density_atomic": 0.04560320776283029,
"volume": 306.99594802212465,
"volume_molar": 13.20552008384913,
"formula_full": "Gd6 C3 Cl5",
"formula_reduced": "Gd6C3Cl5",
"formula_anonymous": "A3B5C6",
"energy": -143.68592274,
"energy_per_atom": -10.263280195714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.61592274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.7022274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.351000Z",
"spacegroup": 12
},
{
"id": "mp-1177918",
"created_at": "2022-09-04T14:48:27.203092Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.338220 0.000000 0.000000\n-0.117930 8.192715 0.000000\n-3.098328 -4.074032 7.197334\nLi Mn B O\n4 6 6 18\ndirect\n0.594193 0.018561 0.718042 Li\n0.402916 0.277371 0.296316 Li\n0.740724 0.699875 0.983644 Li\n0.250561 0.701249 0.982986 Li\n0.304645 0.625471 0.605238 Mn\n0.829836 0.665092 0.639802 Mn\n0.506880 0.369765 0.014553 Mn\n0.000086 0.346080 0.006859 Mn\n0.686828 0.000824 0.369263 Mn\n0.174719 0.000344 0.363483 Mn\n0.097883 0.344823 0.678417 B\n0.578887 0.339595 0.669790 B\n0.409652 0.665860 0.332837 B\n0.917425 0.660280 0.322346 B\n0.497043 0.993440 0.994250 B\n0.998247 0.990421 0.999101 B\n0.914246 0.060513 0.879303 O\n0.458243 0.090761 0.897868 O\n0.525422 0.146545 0.559762 O\n0.021833 0.159406 0.549199 O\n0.191759 0.410229 0.868378 O\n0.681839 0.422031 0.859976 O\n0.112154 0.106657 0.187668 O\n0.568792 0.090963 0.184420 O\n0.529344 0.450586 0.583281 O\n0.076942 0.480911 0.622524 O\n0.966473 0.795666 0.925174 O\n0.461213 0.797486 0.898843 O\n0.356834 0.473178 0.224650 O\n0.844951 0.469486 0.207137 O\n0.039870 0.731952 0.514235 O\n0.497700 0.745049 0.529503 O\n0.381990 0.783881 0.259175 O\n0.871707 0.785639 0.255647 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.155672890666988,
"density_atomic": 0.09097291339694898,
"volume": 373.73761848920054,
"volume_molar": 6.619707487791601,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.31100404,
"energy_per_atom": -8.067970707058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.93700404,
"band_gap": 0.0375,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9998379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.347000Z",
"spacegroup": 1
},
{
"id": "mp-1022553",
"created_at": "2022-09-04T14:48:29.800415Z",
"structure_string": "Mg6 Zr1 C1\n1.0\n3.886874 -5.032848 0.000000\n3.886874 5.032848 0.000000\n0.000000 0.000000 4.590093\nMg Zr C\n6 1 1\ndirect\n0.784347 0.607380 0.000000 Mg\n0.392620 0.215653 0.000000 Mg\n0.296569 0.703431 0.000000 Mg\n0.574176 0.878904 0.500000 Mg\n0.121096 0.425824 0.500000 Mg\n0.089612 0.910388 0.500000 Mg\n0.864656 0.135344 0.000000 Zr\n0.876925 0.123075 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"C"
],
"chemical_system": "C-Mg-Zr",
"density": 2.3030083867846463,
"density_atomic": 0.04454759163051371,
"volume": 179.5832211616183,
"volume_molar": 13.518442949618452,
"formula_full": "Mg6 Zr1 C1",
"formula_reduced": "Mg6ZrC",
"formula_anonymous": "ABC6",
"energy": -25.62210675,
"energy_per_atom": -3.20276334375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.62210675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5190121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.332000Z",
"spacegroup": 38
},
{
"id": "mp-31355",
"created_at": "2022-09-04T14:48:29.763827Z",
"structure_string": "Sr12 Tl8 O24\n1.0\n3.528597 0.000000 0.000000\n0.000000 12.022799 0.000000\n0.000000 0.000000 17.232869\nSr Tl O\n12 8 24\ndirect\n0.500000 0.096347 0.853828 Sr\n0.500000 0.903653 0.146172 Sr\n0.500000 0.596347 0.646172 Sr\n0.500000 0.403653 0.353828 Sr\n0.500000 0.367098 0.958955 Sr\n0.500000 0.632902 0.041045 Sr\n0.500000 0.867098 0.541045 Sr\n0.500000 0.132902 0.458955 Sr\n0.500000 0.325261 0.725581 Sr\n0.500000 0.674739 0.274419 Sr\n0.500000 0.825261 0.774419 Sr\n0.500000 0.174739 0.225581 Sr\n0.000000 0.408860 0.147322 Tl\n0.000000 0.591140 0.852678 Tl\n0.000000 0.908860 0.352678 Tl\n0.000000 0.091140 0.647322 Tl\n0.000000 0.368146 0.542316 Tl\n0.000000 0.631854 0.457684 Tl\n0.000000 0.868146 0.957684 Tl\n0.000000 0.131854 0.042316 Tl\n0.000000 0.186214 0.761284 O\n0.000000 0.813786 0.238716 O\n0.000000 0.686214 0.738716 O\n0.000000 0.313786 0.261284 O\n0.500000 0.472845 0.830299 O\n0.500000 0.527155 0.169701 O\n0.500000 0.972845 0.669701 O\n0.500000 0.027155 0.330299 O\n0.500000 0.213040 0.596481 O\n0.500000 0.786960 0.403519 O\n0.500000 0.713040 0.903519 O\n0.500000 0.286960 0.096481 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.213019 0.934420 O\n0.000000 0.786981 0.065580 O\n0.000000 0.713019 0.565580 O\n0.000000 0.286981 0.434420 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.061287 0.153812 O\n0.000000 0.938713 0.846188 O\n0.000000 0.561287 0.346188 O\n0.000000 0.438713 0.653812 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sr",
"Tl",
"O"
],
"chemical_system": "O-Sr-Tl",
"density": 6.974158832244059,
"density_atomic": 0.06018488607477046,
"volume": 731.0805564263554,
"volume_molar": 10.006068222042352,
"formula_full": "Sr12 Tl8 O24",
"formula_reduced": "Sr3Tl2O6",
"formula_anonymous": "A2B3C6",
"energy": -255.86729243,
"energy_per_atom": -5.815165737045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.37929243,
"band_gap": 0.7726000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.313000Z",
"spacegroup": 55
},
{
"id": "mp-1187991",
"created_at": "2022-09-04T14:48:29.872804Z",
"structure_string": "Yb6 P2\n1.0\n6.621897 0.008710 -0.002964\n-3.303406 5.741928 0.001827\n-0.002356 0.000338 5.212722\nYb P\n6 2\ndirect\n0.175372 0.351001 0.250021 Yb\n0.649129 0.824751 0.250073 Yb\n0.175425 0.824662 0.249937 Yb\n0.824482 0.648664 0.749966 Yb\n0.351281 0.175477 0.749925 Yb\n0.824437 0.175527 0.750085 Yb\n0.333261 0.666701 0.749897 P\n0.666617 0.333220 0.250093 P\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Yb",
"P"
],
"chemical_system": "P-Yb",
"density": 9.21048832484534,
"density_atomic": 0.04033265672968923,
"volume": 198.35043482546314,
"volume_molar": 14.931177979076812,
"formula_full": "Yb6 P2",
"formula_reduced": "Yb3P",
"formula_anonymous": "AB3",
"energy": -23.24894084,
"energy_per_atom": -2.906117605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.24894084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.272000Z",
"spacegroup": 194
}
]
}