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{
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"results": [
{
"id": "mp-771151",
"created_at": "2022-09-04T14:48:08.126914Z",
"structure_string": "Li8 Mn4 As4 C4 O28\n1.0\n0.000099 6.492296 -0.000013\n-8.529630 -0.000140 5.121022\n8.935951 0.000125 5.373611\nLi Mn As C O\n8 4 4 4 28\ndirect\n0.519789 0.001259 0.208300 Li\n0.519735 0.501262 0.708264 Li\n0.980216 0.001314 0.208345 Li\n0.980244 0.501260 0.708266 Li\n0.480308 0.998763 0.791713 Li\n0.480225 0.498763 0.291671 Li\n0.019664 0.998755 0.791719 Li\n0.019762 0.498785 0.291681 Li\n0.750073 0.717577 0.058849 Mn\n0.250026 0.782460 0.441182 Mn\n0.749952 0.217459 0.558856 Mn\n0.249861 0.282249 0.940978 Mn\n0.249965 0.139057 0.569585 As\n0.250046 0.638927 0.069505 As\n0.750026 0.861011 0.430445 As\n0.749967 0.360949 0.930424 As\n0.749989 0.333030 0.383613 C\n0.750026 0.833060 0.883487 C\n0.249999 0.667006 0.616513 C\n0.249984 0.166977 0.116449 C\n0.250017 0.088054 0.183064 O\n0.249988 0.587992 0.683025 O\n0.749975 0.912078 0.816976 O\n0.750000 0.412009 0.317061 O\n0.749977 0.402735 0.529340 O\n0.750064 0.902749 0.029230 O\n0.250018 0.597309 0.470763 O\n0.249953 0.097189 0.970690 O\n0.749988 0.186027 0.323159 O\n0.750025 0.686062 0.823045 O\n0.249994 0.814002 0.676951 O\n0.249971 0.313970 0.176819 O\n0.750049 0.897288 0.285592 O\n0.749982 0.397322 0.785624 O\n0.249982 0.102650 0.714390 O\n0.250045 0.602791 0.214462 O\n0.250034 0.963127 0.413919 O\n0.249991 0.463001 0.913923 O\n0.749986 0.036912 0.586121 O\n0.750084 0.536890 0.086058 O\n0.046637 0.247053 0.566534 O\n0.046787 0.746920 0.066342 O\n0.453275 0.247087 0.566552 O\n0.453369 0.746872 0.066325 O\n0.546768 0.753071 0.433622 O\n0.546663 0.252954 0.933485 O\n0.953290 0.753083 0.433628 O\n0.953230 0.252880 0.933456 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Li-Mn-O",
"density": 2.9906128322561907,
"density_atomic": 0.08071715951152325,
"volume": 594.6690925508532,
"volume_molar": 7.4607937103389705,
"formula_full": "Li8 Mn4 As4 C4 O28",
"formula_reduced": "Li2MnAsCO7",
"formula_anonymous": "ABCD2E7",
"energy": -342.74479540000004,
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"total_magnetization": 3.1e-06,
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"updated_at": "2021-11-28T01:38:30.977000Z",
"spacegroup": 11
},
{
"id": "mp-1217760",
"created_at": "2022-09-04T14:48:08.127386Z",
"structure_string": "Sr1 Sm1 Ni1 O4\n1.0\n-1.905785 1.905785 6.153811\n1.905785 -1.905785 6.153811\n1.905785 1.905785 -6.153811\nSr Sm Ni O\n1 1 1 4\ndirect\n0.641891 0.641891 0.000000 Sr\n0.362536 0.362536 0.000000 Sm\n0.003120 0.003120 0.000000 Ni\n0.837320 0.837320 0.000000 O\n0.174856 0.174856 0.000000 O\n0.990138 0.490138 0.500000 O\n0.490138 0.990138 0.500000 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.698975162152617,
"density_atomic": 0.0782971738002717,
"volume": 89.40297152814614,
"volume_molar": 7.691389698639548,
"formula_full": "Sr1 Sm1 Ni1 O4",
"formula_reduced": "SrSmNiO4",
"formula_anonymous": "ABCD4",
"energy": -50.45562724,
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"updated_at": "2021-11-28T01:38:28.661000Z",
"spacegroup": 107
},
{
"id": "mp-1214282",
"created_at": "2022-09-04T14:48:08.132884Z",
"structure_string": "Ca2 B4 H4 O16\n1.0\n2.772558 5.938843 0.000000\n-2.772558 5.938843 0.000000\n0.000000 4.410888 8.059191\nCa B H O\n2 4 4 16\ndirect\n0.894856 0.105144 0.250000 Ca\n0.105144 0.894856 0.750000 Ca\n0.565586 0.234448 0.014581 B\n0.434414 0.765552 0.985419 B\n0.765552 0.434414 0.485419 B\n0.234448 0.565586 0.514581 B\n0.494581 0.009564 0.246011 H\n0.505419 0.990436 0.753989 H\n0.990436 0.505419 0.253989 H\n0.009564 0.494581 0.746011 H\n0.357606 0.932861 0.082240 O\n0.642394 0.067139 0.917760 O\n0.067139 0.642394 0.417760 O\n0.932861 0.357606 0.582240 O\n0.710371 0.499969 0.012743 O\n0.289629 0.500031 0.987257 O\n0.500031 0.289629 0.487257 O\n0.499969 0.710371 0.512743 O\n0.568860 0.120775 0.189585 O\n0.431140 0.879225 0.810415 O\n0.879225 0.431140 0.310415 O\n0.120775 0.568860 0.689585 O\n0.217122 0.701874 0.061388 O\n0.782878 0.298126 0.938612 O\n0.298126 0.782878 0.438612 O\n0.701874 0.217122 0.561388 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "B-Ca-H-O",
"density": 2.3989565291567403,
"density_atomic": 0.09796465635113054,
"volume": 265.40183948391865,
"volume_molar": 6.147258597442631,
"formula_full": "Ca2 B4 H4 O16",
"formula_reduced": "CaB2(HO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -170.33193383999998,
"energy_per_atom": -6.551228224615384,
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"updated_at": "2021-11-28T01:38:28.024000Z",
"spacegroup": 15
},
{
"id": "mp-558553",
"created_at": "2022-09-04T14:48:08.136759Z",
"structure_string": "Sr4 Ti5 Si4 O22\n1.0\n2.841409 7.068252 0.000000\n-2.841409 7.068252 0.000000\n0.000000 4.970939 10.930398\nSr Ti Si O\n4 5 4 22\ndirect\n0.953765 0.953765 0.739638 Sr\n0.765080 0.765080 0.267265 Sr\n0.046235 0.046235 0.260362 Sr\n0.234920 0.234920 0.732735 Sr\n0.242356 0.757644 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.725480 0.725480 0.000756 Ti\n0.757644 0.242356 0.000000 Ti\n0.274520 0.274520 0.999244 Ti\n0.594304 0.594304 0.729385 Si\n0.157511 0.157511 0.453472 Si\n0.842489 0.842489 0.546528 Si\n0.405696 0.405696 0.270615 Si\n0.671701 0.202184 0.182199 O\n0.866389 0.345257 0.418227 O\n0.654743 0.133611 0.581773 O\n0.458238 0.957871 0.117933 O\n0.908002 0.908002 0.000020 O\n0.404843 0.404843 0.000976 O\n0.146666 0.146666 0.590562 O\n0.853334 0.853334 0.409438 O\n0.797816 0.328299 0.817801 O\n0.469255 0.469255 0.357198 O\n0.328299 0.797816 0.817801 O\n0.278665 0.278665 0.344782 O\n0.541762 0.042129 0.882067 O\n0.595157 0.595157 0.999024 O\n0.042129 0.541762 0.882067 O\n0.530745 0.530745 0.642802 O\n0.091998 0.091998 0.999980 O\n0.957871 0.458238 0.117933 O\n0.133611 0.654743 0.581773 O\n0.721335 0.721335 0.655218 O\n0.345257 0.866389 0.418227 O\n0.202184 0.671701 0.182199 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
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"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.986917125483158,
"density_atomic": 0.07971798200344203,
"volume": 439.0477420576048,
"volume_molar": 7.554306580088767,
"formula_full": "Sr4 Ti5 Si4 O22",
"formula_reduced": "Sr4Ti5(Si2O11)2",
"formula_anonymous": "A4B4C5D22",
"energy": -298.1978276,
"energy_per_atom": -8.51993793142857,
"energy_above_hull": null,
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"band_gap": 1.9364000000000003,
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"total_magnetization": 4.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.998000Z",
"spacegroup": 12
},
{
"id": "mp-21863",
"created_at": "2022-09-04T14:48:08.136931Z",
"structure_string": "Pd3 Pb2 S2\n1.0\n5.007711 -3.044031 0.000000\n5.007711 3.044031 0.000000\n3.157340 0.000000 4.937054\nPd Pb S\n3 2 2\ndirect\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.721075 0.721075 0.721075 S\n0.278925 0.278925 0.278925 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Pd",
"Pb",
"S"
],
"chemical_system": "Pb-Pd-S",
"density": 8.801394435553068,
"density_atomic": 0.04650630533780653,
"volume": 150.51722447427932,
"volume_molar": 12.949084465551815,
"formula_full": "Pd3 Pb2 S2",
"formula_reduced": "Pd3(PbS)2",
"formula_anonymous": "A2B2C3",
"energy": -35.14661121,
"energy_per_atom": -5.020944458571429,
"energy_above_hull": null,
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"energy_uncorrected": -34.14061121,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.019000Z",
"spacegroup": 166
},
{
"id": "mp-1094677",
"created_at": "2022-09-04T14:48:08.137426Z",
"structure_string": "Mg2 Bi4\n1.0\n3.025208 -5.029784 0.000000\n3.025208 5.029784 0.000000\n0.000000 0.000000 5.690654\nMg Bi\n2 4\ndirect\n0.664924 0.664924 0.750000 Mg\n0.335076 0.335076 0.250000 Mg\n0.012353 0.334498 0.750000 Bi\n0.334498 0.012353 0.750000 Bi\n0.665502 0.987647 0.250000 Bi\n0.987647 0.665502 0.250000 Bi\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.481363924753348,
"density_atomic": 0.034646111507583094,
"volume": 173.17960772269532,
"volume_molar": 17.38186624112757,
"formula_full": "Mg2 Bi4",
"formula_reduced": "MgBi2",
"formula_anonymous": "AB2",
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"spacegroup": 63
},
{
"id": "mp-1111277",
"created_at": "2022-09-04T14:48:08.138987Z",
"structure_string": "Na2 Ga1 Cu1 F6\n1.0\n0.000000 4.089736 4.089736\n4.089736 0.000000 4.089736\n4.089736 4.089736 0.000000\nNa Ga Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.235465 0.235465 0.764535 F\n0.235465 0.764535 0.764535 F\n0.764535 0.764535 0.235465 F\n0.235465 0.764535 0.235465 F\n0.764535 0.235465 0.764535 F\n0.764535 0.235465 0.235465 F\n",
"nsites": 10,
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"Cu",
"F"
],
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"density_atomic": 0.07309441272571185,
"volume": 136.80936239990308,
"volume_molar": 8.238852376580677,
"formula_full": "Na2 Ga1 Cu1 F6",
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"spacegroup": 225
},
{
"id": "mp-1187725",
"created_at": "2022-09-04T14:48:08.139603Z",
"structure_string": "Y2 Tl1 Zn1\n1.0\n0.000000 3.698242 3.698242\n3.698242 0.000000 3.698242\n3.698242 3.698242 0.000000\nY Tl Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
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],
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"formula_full": "Y2 Tl1 Zn1",
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"updated_at": "2021-11-28T01:38:25.605000Z",
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},
{
"id": "mp-1101036",
"created_at": "2022-09-04T14:48:08.142689Z",
"structure_string": "Tl90 Sb10 Te60\n1.0\n7.793327 -0.032717 -4.432237\n-2.490477 7.385100 -4.432370\n1.218186 1.687365 92.629826\nTl Sb Te\n90 10 60\ndirect\n0.007142 0.513110 0.931508 Tl\n0.196771 0.991777 0.968397 Tl\n0.487373 0.692369 0.968429 Tl\n0.307871 0.801916 0.931493 Tl\n0.009481 0.511326 0.831416 Tl\n0.199015 0.992354 0.868643 Tl\n0.692434 0.196859 0.968424 Tl\n0.513012 0.307906 0.931496 Tl\n0.502239 0.502234 0.900436 Tl\n0.487502 0.694197 0.868655 Tl\n0.304653 0.802836 0.831410 Tl\n0.802005 0.007092 0.931508 Tl\n0.991815 0.487188 0.968405 Tl\n0.008417 0.512183 0.731470 Tl\n0.196784 0.990830 0.768501 Tl\n0.694212 0.199062 0.868655 Tl\n0.511244 0.304675 0.831414 Tl\n0.498455 0.498445 0.799688 Tl\n0.488330 0.694221 0.768505 Tl\n0.306155 0.802506 0.731458 Tl\n0.802830 0.009472 0.831416 Tl\n0.992293 0.487378 0.868642 Tl\n0.008902 0.511838 0.631454 Tl\n0.197672 0.991468 0.668570 Tl\n0.694236 0.196772 0.768508 Tl\n0.512068 0.306185 0.731459 Tl\n0.500730 0.500731 0.700156 Tl\n0.488099 0.694227 0.668569 Tl\n0.305520 0.802666 0.631435 Tl\n0.802538 0.008385 0.731469 Tl\n0.990800 0.488238 0.768501 Tl\n0.008844 0.511953 0.531474 Tl\n0.197291 0.991296 0.568534 Tl\n0.694268 0.197695 0.668577 Tl\n0.511691 0.305571 0.631441 Tl\n0.499553 0.499557 0.599917 Tl\n0.488156 0.694097 0.568537 Tl\n0.305843 0.802690 0.531454 Tl\n0.802683 0.008792 0.631447 Tl\n0.991365 0.488036 0.668567 Tl\n0.008635 0.511964 0.431433 Tl\n0.197317 0.991208 0.468553 Tl\n0.694158 0.197310 0.568546 Tl\n0.511844 0.305903 0.531463 Tl\n0.500447 0.500443 0.500083 Tl\n0.488309 0.694429 0.468559 Tl\n0.305732 0.802305 0.431423 Tl\n0.802709 0.008704 0.531466 Tl\n0.991156 0.488047 0.568526 Tl\n0.009200 0.511762 0.331499 Tl\n0.197462 0.991615 0.368531 Tl\n0.694480 0.197334 0.468565 Tl\n0.511901 0.305773 0.431431 Tl\n0.499270 0.499269 0.399844 Tl\n0.487932 0.693815 0.368541 Tl\n0.305764 0.803228 0.331492 Tl\n0.802328 0.008532 0.431430 Tl\n0.991098 0.488162 0.468546 Tl\n0.007707 0.512622 0.231358 Tl\n0.197170 0.990528 0.268584 Tl\n0.693845 0.197493 0.368542 Tl\n0.511670 0.305780 0.331495 Tl\n0.501545 0.501555 0.300312 Tl\n0.488756 0.695325 0.268586 Tl\n0.305788 0.800938 0.231345 Tl\n0.803216 0.009170 0.331499 Tl\n0.991583 0.487817 0.368530 Tl\n0.008185 0.512812 0.131595 Tl\n0.197995 0.992908 0.168492 Tl\n0.695347 0.197164 0.268591 Tl\n0.512498 0.305803 0.231345 Tl\n0.003468 0.003484 0.100691 Tl\n0.497761 0.497766 0.199564 Tl\n0.486988 0.692094 0.168504 Tl\n0.307566 0.803141 0.131576 Tl\n0.800985 0.007646 0.231357 Tl\n0.990518 0.488674 0.268584 Tl\n0.007811 0.513547 0.031314 Tl\n0.200275 0.992125 0.068674 Tl\n0.692129 0.198084 0.168507 Tl\n0.512627 0.307631 0.131571 Tl\n0.996532 0.996516 0.999309 Tl\n0.486706 0.694854 0.068718 Tl\n0.305129 0.799584 0.031291 Tl\n0.803229 0.008223 0.131603 Tl\n0.992858 0.486890 0.168492 Tl\n0.694871 0.200416 0.068709 Tl\n0.513295 0.305146 0.031282 Tl\n0.799725 0.007875 0.031326 Tl\n0.992189 0.486453 0.068686 Tl\n0.995613 0.995623 0.899108 Sb\n0.508551 0.508590 0.001727 Sb\n0.002291 0.002288 0.800454 Sb\n0.998765 0.998782 0.699752 Sb\n0.000700 0.000701 0.600139 Sb\n0.001235 0.001218 0.400248 Sb\n0.997709 0.997712 0.299546 Sb\n0.999300 0.999298 0.499861 Sb\n0.004387 0.004377 0.200892 Sb\n0.491449 0.491410 0.098273 Sb\n0.246394 0.246287 0.949285 Te\n0.148568 0.318858 0.899905 Te\n0.318831 0.850599 0.899912 Te\n0.230693 0.230599 0.846116 Te\n0.752292 0.752342 0.950443 Te\n0.149200 0.320173 0.800043 Te\n0.680107 0.148508 0.899884 Te\n0.320302 0.851284 0.800055 Te\n0.850533 0.680234 0.899899 Te\n0.236331 0.236156 0.747231 Te\n0.770342 0.770408 0.854083 Te\n0.148666 0.319461 0.699985 Te\n0.680093 0.149155 0.800026 Te\n0.319574 0.851131 0.699997 Te\n0.851250 0.680235 0.800038 Te\n0.233396 0.233231 0.646649 Te\n0.763078 0.763283 0.752655 Te\n0.148894 0.319830 0.600011 Te\n0.680287 0.148648 0.699970 Te\n0.319827 0.851182 0.600011 Te\n0.851021 0.680323 0.699977 Te\n0.235157 0.235069 0.547015 Te\n0.766871 0.766998 0.653392 Te\n0.148862 0.319751 0.499995 Te\n0.680294 0.148906 0.600008 Te\n0.319706 0.851094 0.499992 Te\n0.851139 0.680249 0.600005 Te\n0.233129 0.233002 0.446608 Te\n0.764843 0.764931 0.552985 Te\n0.148979 0.319677 0.400023 Te\n0.680173 0.148818 0.499989 Te\n0.319713 0.851352 0.400030 Te\n0.851106 0.680170 0.499989 Te\n0.236922 0.236717 0.347345 Te\n0.766604 0.766769 0.453351 Te\n0.148750 0.319765 0.299962 Te\n0.680426 0.148869 0.400003 Te\n0.319907 0.850845 0.299974 Te\n0.851334 0.680539 0.400015 Te\n0.229659 0.229592 0.245917 Te\n0.763669 0.763844 0.352769 Te\n0.149467 0.319766 0.200101 Te\n0.679698 0.148716 0.299945 Te\n0.319893 0.851492 0.200116 Te\n0.850800 0.679827 0.299957 Te\n0.247708 0.247658 0.149557 Te\n0.769307 0.769401 0.253884 Te\n0.178619 0.349081 0.099686 Te\n0.681169 0.149401 0.200088 Te\n0.349477 0.818513 0.099749 Te\n0.851432 0.681141 0.200095 Te\n0.273697 0.273632 0.054752 Te\n0.753606 0.753713 0.150715 Te\n0.181282 0.351793 0.000222 Te\n0.647975 0.178753 0.099720 Te\n0.352025 0.821247 0.000280 Te\n0.818718 0.648207 0.099778 Te\n0.726302 0.726368 0.045248 Te\n0.650523 0.181487 0.000251 Te\n0.821381 0.650919 0.000314 Te\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"Te"
],
"chemical_system": "Sb-Te-Tl",
"density": 8.322443048216527,
"density_atomic": 0.029408094607123295,
"volume": 5440.6789061826685,
"volume_molar": 20.477833876871788,
"formula_full": "Tl90 Sb10 Te60",
"formula_reduced": "Tl9SbTe6",
"formula_anonymous": "AB6C9",
"energy": -513.34548332,
"energy_per_atom": -3.20840927075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.02548332,
"band_gap": 0.5497999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.561000Z",
"spacegroup": 85
},
{
"id": "mp-1103989",
"created_at": "2022-09-04T14:48:08.146810Z",
"structure_string": "Nd1 Mo6 S8\n1.0\n4.673069 -4.597715 0.000000\n4.673069 4.597715 0.000000\n0.149493 0.000000 6.553946\nNd Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.773554 0.581016 0.437398 Mo\n0.437398 0.773554 0.581016 Mo\n0.581016 0.437398 0.773554 Mo\n0.226446 0.418984 0.562602 Mo\n0.562602 0.226446 0.418984 Mo\n0.418984 0.562602 0.226446 Mo\n0.757074 0.757074 0.757074 S\n0.242926 0.242926 0.242926 S\n0.252042 0.625022 0.873614 S\n0.873614 0.252042 0.625022 S\n0.625022 0.873614 0.252042 S\n0.747958 0.374978 0.126386 S\n0.126386 0.747958 0.374978 S\n0.374978 0.126386 0.747958 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-Nd-S",
"density": 5.757058767404855,
"density_atomic": 0.05326159451673382,
"volume": 281.62881971712795,
"volume_molar": 11.30672262939472,
"formula_full": "Nd1 Mo6 S8",
"formula_reduced": "Nd(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -120.63395171,
"energy_per_atom": -8.042263447333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -116.60995171,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:38:27.229000Z",
"spacegroup": 148
},
{
"id": "mp-1519488",
"created_at": "2022-09-04T14:48:08.150389Z",
"structure_string": "Ca2 V1 Sb1 O6\n1.0\n0.000000 -4.034662 -4.034662\n4.034662 0.000000 -4.034662\n4.034662 -4.034662 0.000000\nCa V Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Sb\n0.738098 0.261902 0.261902 O\n0.261902 0.738098 0.738098 O\n0.738098 0.261902 0.738098 O\n0.261902 0.738098 0.261902 O\n0.738098 0.738098 0.261902 O\n0.261902 0.261902 0.738098 O\n",
"nsites": 10,
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"elements": [
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"V",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb-V",
"density": 4.410026614154459,
"density_atomic": 0.07612872046137989,
"volume": 131.35647019147,
"volume_molar": 7.910471532297765,
"formula_full": "Ca2 V1 Sb1 O6",
"formula_reduced": "Ca2VSbO6",
"formula_anonymous": "ABC2D6",
"energy": -71.11499196,
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"updated_at": "2021-11-28T01:38:30.082000Z",
"spacegroup": 225
},
{
"id": "mp-1200616",
"created_at": "2022-09-04T14:48:08.152924Z",
"structure_string": "Ho4 Zn34\n1.0\n9.065342 0.000000 0.000000\n-4.532671 7.850816 0.000000\n0.000000 0.000000 8.650232\nHo Zn\n4 34\ndirect\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.333333 0.666667 0.402917 Zn\n0.666667 0.333333 0.597083 Zn\n0.666667 0.333333 0.902917 Zn\n0.333333 0.666667 0.097083 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.329394 0.360203 0.250000 Zn\n0.639797 0.969191 0.250000 Zn\n0.030809 0.670606 0.250000 Zn\n0.639797 0.670606 0.250000 Zn\n0.030809 0.360203 0.250000 Zn\n0.329394 0.969191 0.250000 Zn\n0.670606 0.639797 0.750000 Zn\n0.360203 0.030809 0.750000 Zn\n0.969191 0.329394 0.750000 Zn\n0.360203 0.329394 0.750000 Zn\n0.969191 0.639797 0.750000 Zn\n0.670606 0.030809 0.750000 Zn\n0.161202 0.838798 0.516864 Zn\n0.161202 0.322403 0.516864 Zn\n0.677597 0.838798 0.516864 Zn\n0.838798 0.161202 0.483136 Zn\n0.838798 0.677597 0.483136 Zn\n0.322403 0.161202 0.483136 Zn\n0.838798 0.161202 0.016864 Zn\n0.838798 0.677597 0.016864 Zn\n0.322403 0.161202 0.016864 Zn\n0.161202 0.838798 0.983136 Zn\n0.161202 0.322403 0.983136 Zn\n0.677597 0.838798 0.983136 Zn\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Ho",
"Zn"
],
"chemical_system": "Ho-Zn",
"density": 7.777884247639861,
"density_atomic": 0.061724396062639054,
"volume": 615.6398834820012,
"volume_molar": 9.756500094206869,
"formula_full": "Ho4 Zn34",
"formula_reduced": "Ho2Zn17",
"formula_anonymous": "A2B17",
"energy": -69.92543882,
"energy_per_atom": -1.8401431268421051,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:25.534000Z",
"spacegroup": 194
}
]
}