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=-is_theoretical&page=103",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=101",
"results": [
{
"id": "mp-775437",
"created_at": "2022-09-04T14:40:30.666087Z",
"structure_string": "V3 P6 W1 O24\n1.0\n7.675925 -4.307760 0.000000\n7.675925 4.307760 0.000000\n5.258393 0.000000 7.058748\nV P W O\n3 6 1 24\ndirect\n0.142105 0.142105 0.142105 V\n0.358951 0.358951 0.358951 V\n0.642389 0.642389 0.642389 V\n0.035874 0.459317 0.749055 P\n0.459317 0.749055 0.035874 P\n0.749055 0.035874 0.459317 P\n0.257626 0.967258 0.527691 P\n0.527691 0.257626 0.967258 P\n0.967258 0.527691 0.257626 P\n0.858781 0.858781 0.858781 W\n0.139194 0.509044 0.276906 O\n0.276906 0.139194 0.509044 O\n0.061696 0.285684 0.924758 O\n0.509044 0.276906 0.139194 O\n0.215573 0.441126 0.575657 O\n0.001179 0.638362 0.780697 O\n0.285684 0.924758 0.061696 O\n0.441126 0.575657 0.215573 O\n0.575657 0.215573 0.441126 O\n0.219135 0.993896 0.363978 O\n0.077007 0.936835 0.712807 O\n0.363978 0.219135 0.993896 O\n0.638362 0.780697 0.001179 O\n0.924758 0.061696 0.285684 O\n0.780697 0.001179 0.638362 O\n0.423287 0.784143 0.563381 O\n0.563381 0.423287 0.784143 O\n0.712807 0.077007 0.936835 O\n0.993896 0.363978 0.219135 O\n0.784143 0.563381 0.423287 O\n0.493385 0.720920 0.862303 O\n0.936835 0.712807 0.077007 O\n0.720920 0.862303 0.493385 O\n0.862303 0.493385 0.720920 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"V",
"P",
"W",
"O"
],
"chemical_system": "O-P-V-W",
"density": 3.2245825526892715,
"density_atomic": 0.07283481504661878,
"volume": 466.80972524249427,
"volume_molar": 8.268217275138898,
"formula_full": "V3 P6 W1 O24",
"formula_reduced": "V3P6WO24",
"formula_anonymous": "AB3C6D24",
"energy": -279.14008513,
"energy_per_atom": -8.21000250382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.11408513000003,
"band_gap": 0.8389999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.99958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.673000Z",
"spacegroup": 146
},
{
"id": "mp-1043347",
"created_at": "2022-09-04T14:40:30.735677Z",
"structure_string": "Zn2 Ge4 W2 O12\n1.0\n4.576685 6.575609 0.000000\n-4.576685 6.575609 0.000000\n0.000000 0.012720 4.992155\nZn Ge W O\n2 4 2 12\ndirect\n0.638059 0.361941 0.250000 Zn\n0.361941 0.638059 0.750000 Zn\n0.573750 0.794278 0.280088 Ge\n0.205722 0.426250 0.219912 Ge\n0.426250 0.205722 0.719912 Ge\n0.794278 0.573750 0.780088 Ge\n0.102409 0.897591 0.250000 W\n0.897591 0.102409 0.750000 W\n0.674101 0.559478 0.450493 O\n0.440522 0.325899 0.049507 O\n0.325899 0.440522 0.549507 O\n0.559478 0.674101 0.950493 O\n0.822776 0.327397 0.929351 O\n0.672603 0.177224 0.570649 O\n0.177224 0.672603 0.070649 O\n0.327397 0.822776 0.429351 O\n0.859306 0.970705 0.047273 O\n0.029295 0.140694 0.452727 O\n0.140694 0.029295 0.952727 O\n0.970705 0.859306 0.547273 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Ge",
"W",
"O"
],
"chemical_system": "Ge-O-W-Zn",
"density": 5.4217006298585755,
"density_atomic": 0.06656178123064009,
"volume": 300.472728196665,
"volume_molar": 9.047445318707688,
"formula_full": "Zn2 Ge4 W2 O12",
"formula_reduced": "ZnGe2WO6",
"formula_anonymous": "ABC2D6",
"energy": -141.84336331,
"energy_per_atom": -7.0921681655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.72336331,
"band_gap": 2.2638000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.133000Z",
"spacegroup": 15
},
{
"id": "mp-1224468",
"created_at": "2022-09-04T14:40:30.659526Z",
"structure_string": "Hf4 U1 C5\n1.0\n13.703590 -1.655937 0.000000\n13.703590 1.655937 0.000000\n13.503487 0.000000 2.861178\nHf U C\n4 1 5\ndirect\n0.596153 0.596153 0.596153 Hf\n0.198709 0.198709 0.198709 Hf\n0.801291 0.801291 0.801291 Hf\n0.403847 0.403847 0.403847 Hf\n0.000000 0.000000 0.000000 U\n0.702697 0.702697 0.702697 C\n0.500000 0.500000 0.500000 C\n0.101517 0.101517 0.101517 C\n0.297303 0.297303 0.297303 C\n0.898483 0.898483 0.898483 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Hf",
"U",
"C"
],
"chemical_system": "C-Hf-U",
"density": 12.941802574562393,
"density_atomic": 0.07700997117213558,
"volume": 129.8533144188254,
"volume_molar": 7.819949375827041,
"formula_full": "Hf4 U1 C5",
"formula_reduced": "Hf4UC5",
"formula_anonymous": "AB4C5",
"energy": -104.95167575,
"energy_per_atom": -10.495167575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.95167575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.138000Z",
"spacegroup": 166
},
{
"id": "mp-1034602",
"created_at": "2022-09-04T14:40:30.678318Z",
"structure_string": "Na1 Mg14 Cr1 O16\n1.0\n8.549369 0.000000 0.000000\n0.000000 8.565813 0.000000\n0.000000 0.000000 4.271455\nNa Mg Cr O\n1 14 1 16\ndirect\n-0.000000 0.000000 -0.000000 Na\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.241388 0.500000 Mg\n-0.000000 0.758612 0.500000 Mg\n0.500000 0.247650 0.500000 Mg\n0.500000 0.752350 0.500000 Mg\n0.247238 0.000000 0.500000 Mg\n0.251695 0.500000 0.500000 Mg\n0.752762 0.000000 0.500000 Mg\n0.748305 0.500000 0.500000 Mg\n0.250401 0.244387 -0.000000 Mg\n0.250401 0.755613 0.000000 Mg\n0.749599 0.244387 -0.000000 Mg\n0.749599 0.755613 -0.000000 Mg\n-0.000000 0.500000 -0.000000 Cr\n0.263810 -0.000000 0.000000 O\n0.241902 0.500000 -0.000000 O\n0.736190 0.000000 -0.000000 O\n0.758098 0.500000 0.000000 O\n0.249144 0.252108 0.500000 O\n0.249144 0.747892 0.500000 O\n0.750856 0.252108 0.500000 O\n0.750856 0.747892 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.268848 0.000000 O\n-0.000000 0.731152 -0.000000 O\n0.500000 0.256464 -0.000000 O\n0.500000 0.743536 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-Na-O",
"density": 3.5633008857889177,
"density_atomic": 0.10229902433817142,
"volume": 312.8084574317847,
"volume_molar": 5.88680175491461,
"formula_full": "Na1 Mg14 Cr1 O16",
"formula_reduced": "NaMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -205.90348394,
"energy_per_atom": -6.434483873125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.91248394,
"band_gap": 3.6427,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.056000Z",
"spacegroup": 47
},
{
"id": "mp-1185146",
"created_at": "2022-09-04T14:40:30.728183Z",
"structure_string": "K6 Pm2\n1.0\n4.329585 -7.499061 0.000000\n4.329585 7.499061 0.000000\n0.000000 0.000000 7.111834\nK Pm\n6 2\ndirect\n0.170692 0.341384 0.250000 K\n0.658616 0.829308 0.250000 K\n0.170692 0.829308 0.250000 K\n0.829308 0.658616 0.750000 K\n0.341384 0.170692 0.750000 K\n0.829308 0.170692 0.750000 K\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Pm"
],
"chemical_system": "K-Pm",
"density": 1.8862713835761193,
"density_atomic": 0.017323084493645752,
"volume": 461.81152109108893,
"volume_molar": 34.76367480750308,
"formula_full": "K6 Pm2",
"formula_reduced": "K3Pm",
"formula_anonymous": "AB3",
"energy": -11.73665888,
"energy_per_atom": -1.46708236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.73665888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2390517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.309000Z",
"spacegroup": 194
},
{
"id": "mp-1217498",
"created_at": "2022-09-04T14:40:30.892563Z",
"structure_string": "U6 Ga4 Si6\n1.0\n0.000000 5.292262 5.549323\n5.106031 0.000000 5.549323\n5.106031 5.292262 0.000000\nU Ga Si\n6 4 6\ndirect\n0.149976 0.551766 0.850024 U\n0.448234 0.850024 0.551766 U\n0.025519 0.974481 0.662736 U\n0.337264 0.662736 0.974481 U\n0.815847 0.488054 0.184153 U\n0.511946 0.184153 0.488054 U\n0.507406 0.992594 0.992594 Ga\n0.007406 0.492594 0.492594 Ga\n0.011001 0.988999 0.264589 Ga\n0.735411 0.264589 0.988999 Ga\n0.332045 0.667955 0.372514 Si\n0.627486 0.372514 0.667955 Si\n0.140988 0.166653 0.859012 Si\n0.833347 0.859012 0.166653 Si\n0.258063 0.241937 0.241937 Si\n0.758063 0.741937 0.741937 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"U",
"Ga",
"Si"
],
"chemical_system": "Ga-Si-U",
"density": 10.384594695474979,
"density_atomic": 0.05334886689906753,
"volume": 299.9126491340655,
"volume_molar": 11.288226179936466,
"formula_full": "U6 Ga4 Si6",
"formula_reduced": "U3Ga2Si3",
"formula_anonymous": "A2B3C3",
"energy": -113.79569409,
"energy_per_atom": -7.112230880625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.22169409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7799113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.773000Z",
"spacegroup": 42
},
{
"id": "mp-769074",
"created_at": "2022-09-04T14:40:30.685373Z",
"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.564624 0.000000 0.000000\n4.256656 7.444542 0.000000\n4.238534 2.455981 7.281927\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.989354 0.997711 0.998546 Na\n0.503170 0.512023 0.497080 Na\n0.346076 0.152269 0.743825 Li\n0.352553 0.360789 0.938633 Ti\n0.856744 0.857780 0.428955 Ti\n0.642468 0.646979 0.068657 Ti\n0.139539 0.147051 0.562893 Al\n0.457418 0.758449 0.747213 P\n0.754388 0.039515 0.747532 P\n0.033549 0.461726 0.748048 P\n0.962138 0.531882 0.257236 P\n0.248574 0.966734 0.251715 P\n0.529791 0.250346 0.260918 P\n0.279778 0.939620 0.735462 O\n0.428380 0.586847 0.762163 O\n0.629971 0.787825 0.575452 O\n0.717701 0.869358 0.921891 O\n0.924033 0.068588 0.732308 O\n0.570232 0.217563 0.759148 O\n0.864430 0.495856 0.920765 O\n0.223493 0.429477 0.760750 O\n0.996460 0.365048 0.426234 O\n0.940287 0.719549 0.262159 O\n0.492266 0.720876 0.921608 O\n0.214898 0.002759 0.420632 O\n0.785129 0.004566 0.576275 O\n0.495079 0.287402 0.085302 O\n0.067572 0.273868 0.734343 O\n0.002032 0.633469 0.577254 O\n0.778861 0.558832 0.238924 O\n0.130388 0.501971 0.079266 O\n0.422364 0.782117 0.237404 O\n0.076614 0.941080 0.261710 O\n0.286704 0.130764 0.069491 O\n0.364858 0.213830 0.436017 O\n0.556798 0.425316 0.240885 O\n0.716909 0.079162 0.263308 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-Na-O-P-Ti",
"density": 2.837337852838005,
"density_atomic": 0.07969097075479492,
"volume": 464.29350338631366,
"volume_molar": 7.5568671117457225,
"formula_full": "Na2 Li1 Ti3 Al1 P6 O24",
"formula_reduced": "Na2LiTi3Al(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -293.87947552,
"energy_per_atom": -7.942688527567569,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.39147552,
"band_gap": 2.5088,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.823000Z",
"spacegroup": 1
},
{
"id": "mp-1207379",
"created_at": "2022-09-04T14:40:30.685638Z",
"structure_string": "Y3 Tl1 S6\n1.0\n5.579475 -9.697321 0.000000\n5.579475 9.697321 0.000000\n0.000000 0.000000 52.592400\nY Tl S\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.231039 S\n0.000000 0.000000 0.768961 S\n0.280478 0.997133 0.000000 S\n0.719522 0.002867 0.000000 S\n0.997133 0.280478 0.000000 S\n0.002867 0.719522 0.000000 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Tl",
"S"
],
"chemical_system": "S-Tl-Y",
"density": 0.19359134723478236,
"density_atomic": 0.0017571219608662027,
"volume": 5691.124590503856,
"volume_molar": 342.7275336671158,
"formula_full": "Y3 Tl1 S6",
"formula_reduced": "Y3TlS6",
"formula_anonymous": "AB3C6",
"energy": -37.6211459,
"energy_per_atom": -3.7621145900000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.6031459,
"band_gap": 0.0005999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.509069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.017000Z",
"spacegroup": 65
},
{
"id": "mp-1173728",
"created_at": "2022-09-04T14:40:30.688871Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.425747 6.143399 0.000000\n-6.425747 6.143399 0.000000\n0.000000 2.749584 6.051796\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.980070 0.019930 0.500000 Na\n0.024637 0.975363 0.000000 Na\n0.501837 0.498279 0.250698 Na\n0.501721 0.498163 0.749302 Na\n0.375348 0.070909 0.611037 Mn\n0.929091 0.624652 0.388963 Mn\n0.270896 0.729104 0.500000 Cd\n0.730117 0.269883 0.000000 Cd\n0.617560 0.933063 0.883785 Fe\n0.066937 0.382440 0.116215 Fe\n0.659187 0.872096 0.375551 P\n0.127904 0.340813 0.624449 P\n0.342829 0.132471 0.121714 P\n0.867529 0.657171 0.878286 P\n0.719726 0.280274 0.500000 P\n0.284530 0.715470 0.000000 P\n0.154161 0.165712 0.656622 O\n0.834288 0.845839 0.343378 O\n0.815365 0.825349 0.874254 O\n0.174651 0.184635 0.125746 O\n0.256381 0.827037 0.792003 O\n0.172963 0.743619 0.207997 O\n0.739701 0.153147 0.709647 O\n0.846853 0.260299 0.290353 O\n0.316548 0.008340 0.350885 O\n0.991660 0.683452 0.649115 O\n0.655342 0.991828 0.149234 O\n0.008172 0.344658 0.850766 O\n0.280284 0.455481 0.571380 O\n0.544519 0.719716 0.428620 O\n0.720881 0.537526 0.924583 O\n0.462474 0.279119 0.075417 O\n0.557632 0.260198 0.466035 O\n0.739802 0.442368 0.533965 O\n0.459479 0.740813 0.001397 O\n0.259187 0.540521 0.998603 O\n0.605012 0.946353 0.566575 O\n0.053647 0.394988 0.433425 O\n0.403276 0.052197 0.938044 O\n0.947803 0.596724 0.061956 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cd",
"Fe",
"P",
"O"
],
"chemical_system": "Cd-Fe-Mn-Na-O-P",
"density": 3.851332001734183,
"density_atomic": 0.08371694484509515,
"volume": 477.80052263031837,
"volume_molar": 7.193455006203357,
"formula_full": "Na4 Mn2 Cd2 Fe2 P6 O24",
"formula_reduced": "Na2MnCdFe(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -291.49157549,
"energy_per_atom": -7.28728938725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.15557549,
"band_gap": 1.2365,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.459000Z",
"spacegroup": 5
},
{
"id": "mp-1187554",
"created_at": "2022-09-04T14:40:30.712340Z",
"structure_string": "Tl3 Ge1\n1.0\n-2.672173 2.672173 3.954706\n2.672173 -2.672173 3.954706\n2.672173 2.672173 -3.954706\nTl Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"Ge"
],
"chemical_system": "Ge-Tl",
"density": 10.081771383501042,
"density_atomic": 0.03541250543501129,
"volume": 112.95444789527146,
"volume_molar": 17.00568961733526,
"formula_full": "Tl3 Ge1",
"formula_reduced": "Tl3Ge",
"formula_anonymous": "AB3",
"energy": -11.09869981,
"energy_per_atom": -2.7746749525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.09869981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.956000Z",
"spacegroup": 139
},
{
"id": "mp-754852",
"created_at": "2022-09-04T14:40:30.712917Z",
"structure_string": "Ba1 Sr1 I4\n1.0\n9.515909 -2.935011 0.000000\n9.515909 2.935011 0.000000\n8.610658 0.000000 5.002338\nBa Sr I\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.622801 0.622801 0.622801 I\n0.870903 0.870903 0.870903 I\n0.129097 0.129097 0.129097 I\n0.377199 0.377199 0.377199 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.353435852645868,
"density_atomic": 0.021472776721147814,
"volume": 279.42357329552084,
"volume_molar": 28.045468167463394,
"formula_full": "Ba1 Sr1 I4",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -21.612047670000003,
"energy_per_atom": -3.6020079450000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.09604767,
"band_gap": 3.3457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.005000Z",
"spacegroup": 166
},
{
"id": "mp-1178359",
"created_at": "2022-09-04T14:40:30.722077Z",
"structure_string": "Dy1 Zr4 O9\n1.0\n-1.779078 2.614624 9.347780\n1.779078 -2.614624 9.347780\n1.779078 2.614624 -9.347780\nDy Zr O\n1 4 9\ndirect\n0.980783 0.000000 0.980783 Dy\n0.209249 0.197175 0.012073 Zr\n0.407761 0.392250 0.015511 Zr\n0.814898 0.802825 0.012073 Zr\n0.623261 0.607750 0.015511 Zr\n0.167672 0.905927 0.261744 O\n0.060307 0.300000 0.760307 O\n0.556737 0.297283 0.259454 O\n0.355817 0.094073 0.261744 O\n0.460307 0.700000 0.760307 O\n0.658134 0.894080 0.764054 O\n0.622927 0.500000 0.122927 O\n0.962171 0.702717 0.259454 O\n0.869973 0.105920 0.764054 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Zr",
"O"
],
"chemical_system": "Dy-O-Zr",
"density": 6.409905802579952,
"density_atomic": 0.08049248383987484,
"volume": 173.92928298560713,
"volume_molar": 7.48161874589428,
"formula_full": "Dy1 Zr4 O9",
"formula_reduced": "DyZr4O9",
"formula_anonymous": "AB4C9",
"energy": -134.87947032,
"energy_per_atom": -9.63424788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.69647032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.167000Z",
"spacegroup": 44
}
]
}