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=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12191",
"results": [
{
"id": "mp-554389",
"created_at": "2022-09-04T14:39:05.432377Z",
"structure_string": "Ta6 Bi4 S12\n1.0\n2.879610 -4.987632 0.000000\n2.879610 4.987632 0.000000\n0.000000 0.000000 17.584429\nTa Bi S\n6 4 12\ndirect\n0.673504 0.673504 0.750000 Ta\n0.326496 0.000000 0.750000 Ta\n0.000000 0.326496 0.750000 Ta\n0.326496 0.326496 0.250000 Ta\n0.673504 0.000000 0.250000 Ta\n0.000000 0.673504 0.250000 Ta\n0.666667 0.333333 0.000000 Bi\n0.333333 0.666667 0.000000 Bi\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.500000 Bi\n0.000000 0.000000 0.841101 S\n0.000000 0.000000 0.158899 S\n0.000000 0.000000 0.341101 S\n0.000000 0.000000 0.658899 S\n0.666667 0.333333 0.837604 S\n0.333333 0.666667 0.837604 S\n0.333333 0.666667 0.162396 S\n0.666667 0.333333 0.162396 S\n0.333333 0.666667 0.337604 S\n0.666667 0.333333 0.337604 S\n0.666667 0.333333 0.662396 S\n0.333333 0.666667 0.662396 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"S"
],
"chemical_system": "Bi-S-Ta",
"density": 7.582200963376771,
"density_atomic": 0.04355483160032076,
"volume": 505.11043646964714,
"volume_molar": 13.826573398932966,
"formula_full": "Ta6 Bi4 S12",
"formula_reduced": "Ta3(BiS3)2",
"formula_anonymous": "A2B3C6",
"energy": -162.13088262,
"energy_per_atom": -7.369585573636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.09488262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.828000Z",
"spacegroup": 193
},
{
"id": "mp-17757",
"created_at": "2022-09-04T14:48:31.706827Z",
"structure_string": "Sr10 Ge6\n1.0\n-4.087334 4.087334 7.981189\n4.087334 -4.087334 7.981189\n4.087334 4.087334 -7.981189\nSr Ge\n10 6\ndirect\n0.037525 0.180893 0.500000 Sr\n0.537525 0.037525 0.856632 Sr\n0.180893 0.680893 0.143368 Sr\n0.462475 0.962475 0.143368 Sr\n0.680893 0.537525 0.500000 Sr\n0.962475 0.819107 0.500000 Sr\n0.319107 0.462475 0.500000 Sr\n0.819107 0.319107 0.856632 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.113726 0.613726 0.727453 Ge\n0.613726 0.886274 0.500000 Ge\n0.386274 0.113726 0.500000 Ge\n0.886274 0.386274 0.272547 Ge\n0.750000 0.750000 0.000000 Ge\n0.250000 0.250000 0.000000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Ge"
],
"chemical_system": "Ge-Sr",
"density": 4.084964912320663,
"density_atomic": 0.029999370397435936,
"volume": 533.3445265027138,
"volume_molar": 20.074223826093085,
"formula_full": "Sr10 Ge6",
"formula_reduced": "Sr5Ge3",
"formula_anonymous": "A3B5",
"energy": -53.47444474,
"energy_per_atom": -3.34215279625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.47444474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0940945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.180000Z",
"spacegroup": 140
},
{
"id": "mp-1078458",
"created_at": "2022-09-04T14:39:05.494059Z",
"structure_string": "Cr2 Fe2 O6\n1.0\n-2.550251 -4.417238 -0.000034\n5.100632 -0.000060 0.000032\n2.550323 1.472412 4.604974\nCr Fe O\n2 2 6\ndirect\n0.653332 0.346666 0.959995 Cr\n0.346667 0.653336 0.040005 Cr\n0.856804 0.143192 0.570436 Fe\n0.143196 0.856810 0.429564 Fe\n0.446892 0.254788 0.246383 O\n0.054291 0.553125 0.246390 O\n0.745186 0.945689 0.246408 O\n0.553108 0.745202 0.753616 O\n0.945710 0.446878 0.753610 O\n0.254813 0.054315 0.753593 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.988307691155707,
"density_atomic": 0.09638227032818923,
"volume": 103.75352194910134,
"volume_molar": 6.248183135232378,
"formula_full": "Cr2 Fe2 O6",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
"energy": -86.20241222000001,
"energy_per_atom": -8.620241222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.57041222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.221000Z",
"spacegroup": 148
},
{
"id": "mp-29776",
"created_at": "2022-09-04T14:39:05.332300Z",
"structure_string": "Ce8 Ge18 Rh26\n1.0\n3.981853 0.000000 0.000000\n0.000000 11.382743 0.000000\n0.000000 0.000000 19.675991\nCe Ge Rh\n8 18 26\ndirect\n0.250000 0.560252 0.708017 Ce\n0.750000 0.439748 0.291983 Ce\n0.750000 0.060252 0.291983 Ce\n0.250000 0.939748 0.708017 Ce\n0.250000 0.750000 0.521283 Ce\n0.750000 0.250000 0.478717 Ce\n0.250000 0.250000 0.020205 Ce\n0.750000 0.750000 0.979795 Ce\n0.250000 0.250000 0.601872 Ge\n0.750000 0.750000 0.398128 Ge\n0.250000 0.061290 0.419157 Ge\n0.750000 0.938710 0.580843 Ge\n0.750000 0.561290 0.580843 Ge\n0.250000 0.438710 0.419157 Ge\n0.250000 0.566589 0.915206 Ge\n0.750000 0.433411 0.084794 Ge\n0.750000 0.066589 0.084794 Ge\n0.250000 0.933411 0.915206 Ge\n0.250000 0.623766 0.229795 Ge\n0.750000 0.376234 0.770205 Ge\n0.750000 0.123766 0.770205 Ge\n0.250000 0.876234 0.229795 Ge\n0.250000 0.750000 0.102672 Ge\n0.750000 0.250000 0.897328 Ge\n0.250000 0.250000 0.230838 Ge\n0.750000 0.750000 0.769162 Ge\n0.250000 0.449535 0.546185 Rh\n0.750000 0.550465 0.453815 Rh\n0.750000 0.949535 0.453815 Rh\n0.250000 0.050465 0.546185 Rh\n0.250000 0.435202 0.164754 Rh\n0.750000 0.564798 0.835246 Rh\n0.750000 0.935202 0.835246 Rh\n0.250000 0.064798 0.164754 Rh\n0.250000 0.376726 0.854556 Rh\n0.750000 0.623274 0.145444 Rh\n0.750000 0.876726 0.145444 Rh\n0.250000 0.123274 0.854556 Rh\n0.250000 0.558655 0.040688 Rh\n0.750000 0.441345 0.959312 Rh\n0.750000 0.058655 0.959312 Rh\n0.250000 0.941345 0.040688 Rh\n0.250000 0.626802 0.356865 Rh\n0.750000 0.373198 0.643135 Rh\n0.750000 0.126802 0.643135 Rh\n0.250000 0.873198 0.356865 Rh\n0.250000 0.750000 0.844024 Rh\n0.750000 0.250000 0.155976 Rh\n0.250000 0.250000 0.357011 Rh\n0.750000 0.750000 0.642989 Rh\n0.250000 0.250000 0.727410 Rh\n0.750000 0.750000 0.272590 Rh\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Rh"
],
"chemical_system": "Ce-Ge-Rh",
"density": 9.50364551431525,
"density_atomic": 0.05830886328143249,
"volume": 891.8026707023554,
"volume_molar": 10.3280023329106,
"formula_full": "Ce8 Ge18 Rh26",
"formula_reduced": "Ce4Ge9Rh13",
"formula_anonymous": "A4B9C13",
"energy": -365.21425252,
"energy_per_atom": -7.02335101,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.21425252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5570637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.703000Z",
"spacegroup": 59
},
{
"id": "mp-17314",
"created_at": "2022-09-04T14:48:31.585242Z",
"structure_string": "Li2 Mo6 P6 O32\n1.0\n6.465724 0.000000 0.000000\n1.238587 7.834031 0.000000\n2.668151 1.891183 12.281792\nLi Mo P O\n2 6 6 32\ndirect\n0.580679 0.350060 0.318948 Li\n0.419321 0.649940 0.681052 Li\n0.961961 0.798677 0.847878 Mo\n0.038039 0.201323 0.152122 Mo\n0.601962 0.249724 0.834480 Mo\n0.398038 0.750276 0.165520 Mo\n0.792949 0.787703 0.472933 Mo\n0.207051 0.212297 0.527067 Mo\n0.945588 0.509329 0.687452 P\n0.054412 0.490671 0.312548 P\n0.692666 0.159907 0.566853 P\n0.307334 0.840093 0.433147 P\n0.439949 0.844487 0.889509 P\n0.560051 0.155513 0.110491 P\n0.624878 0.214155 0.679757 O\n0.375122 0.785845 0.320243 O\n0.857325 0.382828 0.788798 O\n0.142675 0.617172 0.211202 O\n0.434269 0.040368 0.882597 O\n0.565731 0.959632 0.117403 O\n0.628476 0.241722 0.992850 O\n0.371524 0.758278 0.007150 O\n0.409287 0.423146 0.825804 O\n0.590713 0.576854 0.174196 O\n0.664135 0.760981 0.837715 O\n0.335865 0.239019 0.162285 O\n0.207066 0.052865 0.636684 O\n0.792934 0.947135 0.363316 O\n0.903995 0.225988 0.507144 O\n0.096005 0.774012 0.492856 O\n0.528534 0.248946 0.493587 O\n0.471466 0.751054 0.506413 O\n0.292226 0.038501 0.417158 O\n0.707774 0.961499 0.582842 O\n0.132060 0.418699 0.612198 O\n0.867940 0.581301 0.387802 O\n0.235082 0.397985 0.372189 O\n0.764918 0.602015 0.627811 O\n0.060715 0.285752 0.018129 O\n0.939285 0.714248 0.981871 O\n0.949101 0.355976 0.268915 O\n0.050899 0.644024 0.731085 O\n0.715897 0.195646 0.179827 O\n0.284103 0.804354 0.820173 O\n0.122446 0.978286 0.158091 O\n0.877554 0.021714 0.841909 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.436212296441604,
"density_atomic": 0.0739424175541299,
"volume": 622.1057076788904,
"volume_molar": 8.144365520090632,
"formula_full": "Li2 Mo6 P6 O32",
"formula_reduced": "LiMo3P3O16",
"formula_anonymous": "AB3C3D16",
"energy": -367.83044286,
"energy_per_atom": -7.996313975217391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.63444286,
"band_gap": 1.6483,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.001997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.117000Z",
"spacegroup": 2
},
{
"id": "mp-558884",
"created_at": "2022-09-04T14:39:05.334965Z",
"structure_string": "Cr4 P12 H68 N12 O52\n1.0\n10.840724 0.000000 0.000000\n0.000000 9.598699 0.000000\n0.000000 9.023309 13.072530\nCr P H N O\n4 12 68 12 52\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.367714 0.357948 0.743333 P\n0.084764 0.851390 0.639714 P\n0.132286 0.357948 0.243333 P\n0.867714 0.642052 0.756667 P\n0.632286 0.642052 0.256667 P\n0.400524 0.607088 0.367811 P\n0.584764 0.148610 0.860286 P\n0.599476 0.392912 0.632189 P\n0.415236 0.851390 0.139714 P\n0.900524 0.392912 0.132189 P\n0.099476 0.607088 0.867811 P\n0.915236 0.148610 0.360286 P\n0.562861 0.986401 0.339966 H\n0.781002 0.319521 0.551170 H\n0.437139 0.013599 0.660034 H\n0.398790 0.371981 0.179721 H\n0.212106 0.614366 0.741502 H\n0.886771 0.298481 0.862851 H\n0.967736 0.447414 0.684316 H\n0.250509 0.986304 0.212370 H\n0.652139 0.101770 0.197327 H\n0.661768 0.788636 0.643773 H\n0.134665 0.273696 0.930449 H\n0.712106 0.385634 0.758498 H\n0.787894 0.385634 0.258498 H\n0.376567 0.736656 0.004267 H\n0.218998 0.680479 0.448830 H\n0.560328 0.132009 0.602832 H\n0.601825 0.643960 0.401763 H\n0.212649 0.371621 0.485924 H\n0.439672 0.867991 0.397168 H\n0.532264 0.447414 0.184316 H\n0.347861 0.898230 0.802673 H\n0.060328 0.867991 0.897168 H\n0.281002 0.680479 0.948830 H\n0.101825 0.356040 0.098237 H\n0.717033 0.155638 0.440565 H\n0.787351 0.628379 0.514076 H\n0.898175 0.643960 0.901763 H\n0.617985 0.791568 0.938699 H\n0.161768 0.211364 0.856227 H\n0.865335 0.726304 0.069551 H\n0.718998 0.319521 0.051170 H\n0.287894 0.614366 0.241502 H\n0.623433 0.263344 0.995733 H\n0.622068 0.903445 0.097587 H\n0.217033 0.844362 0.059435 H\n0.398175 0.356040 0.598237 H\n0.847861 0.101770 0.697327 H\n0.882015 0.791568 0.438699 H\n0.750509 0.013696 0.287630 H\n0.601210 0.628019 0.820279 H\n0.937139 0.986401 0.839966 H\n0.101210 0.371981 0.679721 H\n0.152139 0.898230 0.302673 H\n0.123433 0.736656 0.504267 H\n0.749491 0.013696 0.787630 H\n0.386771 0.701519 0.637149 H\n0.282967 0.844362 0.559435 H\n0.613229 0.298481 0.362851 H\n0.113229 0.701519 0.137149 H\n0.939672 0.132009 0.102832 H\n0.338232 0.211364 0.356227 H\n0.249491 0.986304 0.712370 H\n0.287351 0.371621 0.985924 H\n0.377932 0.096555 0.902413 H\n0.382015 0.208432 0.061301 H\n0.838232 0.788636 0.143773 H\n0.876567 0.263344 0.495733 H\n0.782967 0.155638 0.940565 H\n0.365335 0.273696 0.430449 H\n0.467736 0.552586 0.815684 H\n0.634665 0.726304 0.569551 H\n0.877932 0.903445 0.597587 H\n0.032264 0.552586 0.315684 H\n0.117985 0.208432 0.561301 H\n0.122068 0.096555 0.402413 H\n0.898790 0.628019 0.320279 H\n0.712649 0.628379 0.014076 H\n0.062861 0.013599 0.160034 H\n0.639794 0.323393 0.751867 N\n0.139794 0.676607 0.748133 N\n0.445906 0.380328 0.644097 N\n0.360206 0.676607 0.248133 N\n0.945906 0.619672 0.855903 N\n0.066145 0.192629 0.348889 N\n0.566145 0.807371 0.151111 N\n0.933855 0.807371 0.651111 N\n0.554094 0.619672 0.355903 N\n0.860206 0.323393 0.251867 N\n0.433855 0.192629 0.848889 N\n0.054094 0.380328 0.144097 N\n0.234578 0.314265 0.740422 O\n0.508837 0.037944 0.611341 O\n0.128378 0.681682 0.465767 O\n0.871622 0.318318 0.534233 O\n0.351002 0.426443 0.438197 O\n0.888082 0.482015 0.758793 O\n0.127201 0.336617 0.515674 O\n0.984485 0.598096 0.349666 O\n0.374145 0.820426 0.574531 O\n0.111918 0.517985 0.241207 O\n0.165502 0.994224 0.232136 O\n0.856637 0.282346 0.097655 O\n0.635914 0.829213 0.572780 O\n0.734578 0.685735 0.759578 O\n0.484485 0.401904 0.150334 O\n0.364086 0.170787 0.427220 O\n0.334498 0.994224 0.732136 O\n0.148998 0.426443 0.938197 O\n0.110619 0.007928 0.638012 O\n0.361501 0.853605 0.049708 O\n0.861501 0.146395 0.450292 O\n0.491163 0.962056 0.388659 O\n0.125855 0.820426 0.074531 O\n0.874145 0.179574 0.925469 O\n0.389381 0.007928 0.138012 O\n0.356637 0.717654 0.402345 O\n0.625855 0.179574 0.425469 O\n0.851002 0.573557 0.061803 O\n0.864086 0.829213 0.072780 O\n0.015515 0.401904 0.650334 O\n0.008837 0.962056 0.888659 O\n0.628378 0.318318 0.034233 O\n0.665502 0.005776 0.267864 O\n0.138499 0.853605 0.549708 O\n0.143363 0.717654 0.902345 O\n0.611918 0.482015 0.258793 O\n0.372799 0.336617 0.015674 O\n0.834498 0.005776 0.767864 O\n0.135914 0.170787 0.927220 O\n0.889381 0.992072 0.361988 O\n0.991163 0.037944 0.111341 O\n0.872799 0.663383 0.484326 O\n0.388082 0.517985 0.741207 O\n0.610619 0.992072 0.861988 O\n0.627201 0.663383 0.984326 O\n0.515515 0.598096 0.849666 O\n0.765422 0.685735 0.259578 O\n0.638499 0.146395 0.950292 O\n0.371622 0.681682 0.965767 O\n0.265422 0.314265 0.240422 O\n0.643363 0.282346 0.597655 O\n0.648998 0.573557 0.561803 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Cr",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-P",
"density": 2.012074962313375,
"density_atomic": 0.10880062934968512,
"volume": 1360.286249120197,
"volume_molar": 5.535023828442062,
"formula_full": "Cr4 P12 H68 N12 O52",
"formula_reduced": "CrP3H17N3O13",
"formula_anonymous": "AB3C3D13E17",
"energy": -890.64434769,
"energy_per_atom": -6.017867214121622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.59234769,
"band_gap": 2.7258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.503000Z",
"spacegroup": 14
},
{
"id": "mp-20614",
"created_at": "2022-09-04T14:39:05.337502Z",
"structure_string": "Eu4 Mn4 O12\n1.0\n5.479369 0.000000 0.000000\n0.000000 5.526820 0.000000\n0.000000 0.000000 7.790945\nEu Mn O\n4 4 12\ndirect\n0.006336 0.962415 0.750000 Eu\n0.506336 0.537585 0.250000 Eu\n0.493664 0.462415 0.750000 Eu\n0.993664 0.037585 0.250000 Eu\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.709633 0.290607 0.462284 O\n0.209633 0.209393 0.537716 O\n0.790367 0.790607 0.037716 O\n0.290367 0.709393 0.962284 O\n0.290367 0.709393 0.537716 O\n0.790367 0.790607 0.462284 O\n0.209633 0.209393 0.962284 O\n0.709633 0.290607 0.037716 O\n0.071818 0.483764 0.250000 O\n0.571818 0.016236 0.750000 O\n0.428182 0.983764 0.250000 O\n0.928182 0.516236 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-O",
"density": 7.176014942663046,
"density_atomic": 0.08476840046880764,
"volume": 235.93697520999504,
"volume_molar": 7.1042283760161045,
"formula_full": "Eu4 Mn4 O12",
"formula_reduced": "EuMnO3",
"formula_anonymous": "ABC3",
"energy": -190.23147145,
"energy_per_atom": -9.5115735725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.31547144999996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9849188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.198000Z",
"spacegroup": 62
},
{
"id": "mp-29074",
"created_at": "2022-09-04T14:39:05.447171Z",
"structure_string": "Te28 As8 F48\n1.0\n9.956482 0.000000 0.000000\n0.000000 11.419469 0.000000\n0.000000 0.000000 16.715773\nTe As F\n28 8 48\ndirect\n0.900146 0.750000 0.488256 Te\n0.400146 0.250000 0.011744 Te\n0.099854 0.250000 0.511744 Te\n0.599854 0.750000 0.988256 Te\n0.119605 0.471795 0.627030 Te\n0.619605 0.528205 0.872970 Te\n0.880395 0.971795 0.372970 Te\n0.380395 0.028205 0.127030 Te\n0.880395 0.528205 0.372970 Te\n0.380395 0.471795 0.127030 Te\n0.119605 0.028205 0.627030 Te\n0.619605 0.971795 0.872970 Te\n0.252326 0.570179 0.501517 Te\n0.752326 0.429821 0.998483 Te\n0.747674 0.070179 0.498483 Te\n0.247674 0.929821 0.001517 Te\n0.747674 0.429821 0.498483 Te\n0.247674 0.570179 0.001517 Te\n0.252326 0.929821 0.501517 Te\n0.752326 0.070179 0.998483 Te\n0.142557 0.421951 0.385334 Te\n0.642557 0.578048 0.114666 Te\n0.857443 0.921952 0.614666 Te\n0.357443 0.078049 0.885334 Te\n0.857443 0.578048 0.614666 Te\n0.357443 0.421951 0.885334 Te\n0.142557 0.078049 0.385334 Te\n0.642557 0.921952 0.114666 Te\n0.478697 0.750000 0.685946 As\n0.978697 0.250000 0.814054 As\n0.521303 0.250000 0.314054 As\n0.021303 0.750000 0.185946 As\n0.012605 0.750000 0.829444 As\n0.512605 0.250000 0.670556 As\n0.987395 0.250000 0.170556 As\n0.487395 0.750000 0.329444 As\n0.581706 0.140151 0.247897 F\n0.081706 0.859849 0.252103 F\n0.418294 0.640151 0.752103 F\n0.918294 0.359849 0.747897 F\n0.418294 0.859849 0.752103 F\n0.918294 0.140151 0.747897 F\n0.581706 0.359849 0.247897 F\n0.081706 0.640151 0.252103 F\n0.461113 0.359919 0.379786 F\n0.961113 0.640081 0.120214 F\n0.538887 0.859919 0.620214 F\n0.038887 0.140081 0.879786 F\n0.538887 0.640081 0.620214 F\n0.038887 0.359919 0.879786 F\n0.461113 0.140081 0.379786 F\n0.961113 0.859919 0.120214 F\n0.321302 0.750000 0.634319 F\n0.821302 0.250000 0.865681 F\n0.678698 0.250000 0.365681 F\n0.178698 0.750000 0.134319 F\n0.138337 0.639794 0.835013 F\n0.635571 0.750000 0.737272 F\n0.364429 0.250000 0.262728 F\n0.864429 0.750000 0.237272 F\n0.112790 0.139799 0.178236 F\n0.612790 0.860201 0.321764 F\n0.887210 0.639799 0.821764 F\n0.387210 0.360201 0.678236 F\n0.887210 0.860201 0.821764 F\n0.387210 0.139799 0.678236 F\n0.112790 0.360201 0.178236 F\n0.612790 0.639799 0.321764 F\n0.861663 0.360206 0.164987 F\n0.361663 0.639794 0.335013 F\n0.138337 0.860206 0.835013 F\n0.638337 0.139794 0.664987 F\n0.472925 0.750000 0.222493 F\n0.972925 0.250000 0.277507 F\n0.527075 0.250000 0.777507 F\n0.027075 0.750000 0.722493 F\n0.501452 0.750000 0.434935 F\n0.001452 0.250000 0.065065 F\n0.498548 0.250000 0.565065 F\n0.998548 0.750000 0.934935 F\n0.361663 0.860206 0.335013 F\n0.861663 0.139794 0.164987 F\n0.638337 0.360206 0.664987 F\n0.135571 0.250000 0.762728 F\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Te",
"As",
"F"
],
"chemical_system": "As-F-Te",
"density": 4.442061483896686,
"density_atomic": 0.044197835222212316,
"volume": 1900.5455714669138,
"volume_molar": 13.625420181152851,
"formula_full": "Te28 As8 F48",
"formula_reduced": "Te7As2F12",
"formula_anonymous": "A2B7C12",
"energy": -362.84029037,
"energy_per_atom": -4.319527266309524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.66429036999995,
"band_gap": 0.9242,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.083000Z",
"spacegroup": 62
},
{
"id": "mp-1203525",
"created_at": "2022-09-04T14:39:05.447756Z",
"structure_string": "Co8 Bi8 C24 O24\n1.0\n-7.436357 7.436357 5.337100\n7.436357 -7.436357 5.337100\n7.436357 7.436357 -5.337100\nCo Bi C O\n8 8 24 24\ndirect\n0.853720 0.002094 0.148374 Co\n0.853720 0.705346 0.851626 Co\n0.252094 0.603720 0.648374 Co\n0.955346 0.603720 0.351626 Co\n0.396280 0.747906 0.351626 Co\n0.396280 0.044654 0.648374 Co\n0.997906 0.146280 0.851626 Co\n0.294654 0.146280 0.148374 Co\n0.000713 0.889240 0.111474 Bi\n0.139240 0.750713 0.611474 Bi\n0.139240 0.527766 0.388526 Bi\n0.777766 0.889240 0.888526 Bi\n0.249287 0.860760 0.388526 Bi\n0.110760 0.999287 0.888526 Bi\n0.110760 0.222234 0.111474 Bi\n0.472234 0.860760 0.611474 Bi\n0.690963 0.819267 0.128304 C\n0.690963 0.562659 0.871696 C\n0.069267 0.440963 0.628304 C\n0.812659 0.440963 0.371696 C\n0.559037 0.930733 0.371696 C\n0.559037 0.187341 0.628304 C\n0.180733 0.309037 0.871696 C\n0.437341 0.309037 0.128304 C\n0.969416 0.096780 0.312533 C\n0.969416 0.656883 0.872637 C\n0.346780 0.719416 0.812533 C\n0.346780 0.534247 0.627363 C\n0.784247 0.096780 0.127363 C\n0.784247 0.656883 0.687467 C\n0.906883 0.719416 0.372637 C\n0.906883 0.534247 0.187467 C\n0.280584 0.653220 0.187467 C\n0.280584 0.093117 0.627363 C\n0.903220 0.030584 0.687467 C\n0.903220 0.215753 0.872637 C\n0.465753 0.653220 0.372637 C\n0.465753 0.093117 0.812533 C\n0.343117 0.030584 0.127363 C\n0.343117 0.215753 0.312533 C\n0.582346 0.704360 0.122014 O\n0.582346 0.460333 0.877986 O\n0.954360 0.332346 0.622014 O\n0.710333 0.332346 0.377986 O\n0.667654 0.045640 0.377986 O\n0.667654 0.289667 0.622014 O\n0.295640 0.417654 0.877986 O\n0.539667 0.417654 0.122014 O\n0.039551 0.160698 0.422340 O\n0.039551 0.617210 0.878852 O\n0.410698 0.789551 0.922340 O\n0.410698 0.488358 0.621148 O\n0.738358 0.160698 0.121148 O\n0.738358 0.617210 0.577660 O\n0.867210 0.789551 0.378852 O\n0.867210 0.488358 0.077660 O\n0.210449 0.589302 0.077660 O\n0.210449 0.132790 0.621148 O\n0.839302 0.960449 0.577660 O\n0.839302 0.261642 0.878852 O\n0.511642 0.589302 0.378852 O\n0.511642 0.132790 0.922340 O\n0.382790 0.960449 0.121148 O\n0.382790 0.261642 0.422340 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Co",
"Bi",
"C",
"O"
],
"chemical_system": "Bi-C-Co-O",
"density": 3.9602876112962684,
"density_atomic": 0.05421184408623344,
"volume": 1180.553826912746,
"volume_molar": 11.108533313164425,
"formula_full": "Co8 Bi8 C24 O24",
"formula_reduced": "CoBi(CO)3",
"formula_anonymous": "ABC3D3",
"energy": -472.04615405,
"energy_per_atom": -7.37572115703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.45415405,
"band_gap": 1.1488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.266000Z",
"spacegroup": 141
},
{
"id": "mp-729788",
"created_at": "2022-09-04T14:39:05.486246Z",
"structure_string": "La2 Cl2 O4\n1.0\n3.574940 0.000000 0.000000\n0.000000 6.868661 0.000000\n0.000000 1.192837 6.978340\nLa Cl O\n2 2 4\ndirect\n0.000000 0.867715 0.288091 La\n0.000000 0.132285 0.711909 La\n0.500000 0.561719 0.248961 Cl\n0.500000 0.438281 0.751039 Cl\n0.500000 0.039342 0.091568 O\n0.500000 0.960658 0.908432 O\n0.500000 0.890927 0.540424 O\n0.500000 0.109073 0.459576 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Cl",
"O"
],
"chemical_system": "Cl-La-O",
"density": 3.999501847854005,
"density_atomic": 0.04668711328848338,
"volume": 171.35349428368735,
"volume_molar": 12.898935778677759,
"formula_full": "La2 Cl2 O4",
"formula_reduced": "LaClO2",
"formula_anonymous": "ABC2",
"energy": -52.64640144,
"energy_per_atom": -6.58080018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.55840144,
"band_gap": 2.5121,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.502000Z",
"spacegroup": 10
},
{
"id": "mp-29246",
"created_at": "2022-09-04T14:48:31.691371Z",
"structure_string": "Cd4 P6 Cl2\n1.0\n4.573614 4.061072 0.000000\n-4.573614 4.061072 0.000000\n0.000000 1.391313 7.539951\nCd P Cl\n4 6 2\ndirect\n0.667332 0.359880 0.567232 Cd\n0.359880 0.667332 0.067232 Cd\n0.149275 0.842131 0.499517 Cd\n0.842131 0.149275 0.999517 Cd\n0.949648 0.559931 0.032866 P\n0.559931 0.949648 0.532866 P\n0.684933 0.594472 0.247252 P\n0.594472 0.684933 0.747252 P\n0.824454 0.914811 0.318496 P\n0.914811 0.824454 0.818496 P\n0.119459 0.391672 0.526637 Cl\n0.391672 0.119459 0.026637 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cd",
"P",
"Cl"
],
"chemical_system": "Cd-Cl-P",
"density": 4.187901940975319,
"density_atomic": 0.04284326192435578,
"volume": 280.09071814343275,
"volume_molar": 14.056214418576984,
"formula_full": "Cd4 P6 Cl2",
"formula_reduced": "Cd2P3Cl",
"formula_anonymous": "AB2C3",
"energy": -45.34517544,
"energy_per_atom": -3.77876462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.11717544,
"band_gap": 1.2012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.818000Z",
"spacegroup": 9
},
{
"id": "mp-554822",
"created_at": "2022-09-04T14:48:31.707980Z",
"structure_string": "Cs1 Sb1 P2 O8\n1.0\n2.457177 -4.255956 0.000000\n2.457177 4.255956 0.000000\n0.000000 0.000000 9.387083\nCs Sb P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Sb\n0.333333 0.666667 0.687578 P\n0.666667 0.333333 0.312422 P\n0.666667 0.333333 0.153460 O\n0.649937 0.943852 0.626472 O\n0.293916 0.350063 0.626472 O\n0.333333 0.666667 0.846540 O\n0.706084 0.649937 0.373528 O\n0.350063 0.056148 0.373528 O\n0.943852 0.293916 0.373528 O\n0.056148 0.706084 0.626472 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Sb",
"P",
"O"
],
"chemical_system": "Cs-O-P-Sb",
"density": 3.760385052430832,
"density_atomic": 0.061120517344128156,
"volume": 196.3334166894587,
"volume_molar": 9.852895593297113,
"formula_full": "Cs1 Sb1 P2 O8",
"formula_reduced": "CsSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -85.08187581,
"energy_per_atom": -7.0901563175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.58587581,
"band_gap": 2.958,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:58.826000Z",
"spacegroup": 147
}
]
}