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{
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"results": [
{
"id": "mp-1227403",
"created_at": "2022-09-04T14:40:41.680997Z",
"structure_string": "Bi1 Sb3 Te6\n1.0\n20.616245 -2.182162 0.000000\n20.616245 2.182162 0.000000\n20.385270 0.000000 3.772551\nBi Sb Te\n1 3 6\ndirect\n0.199196 0.199196 0.199196 Bi\n0.698984 0.698984 0.698984 Sb\n0.301073 0.301073 0.301073 Sb\n0.800560 0.800560 0.800560 Sb\n0.606787 0.606787 0.606787 Te\n0.106490 0.106490 0.106490 Te\n0.894538 0.894538 0.894538 Te\n0.393312 0.393312 0.393312 Te\n0.000061 0.000061 0.000061 Te\n0.499000 0.499000 0.499000 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Bi",
"Sb",
"Te"
],
"chemical_system": "Bi-Sb-Te",
"density": 6.554611844251235,
"density_atomic": 0.029460378981933554,
"volume": 339.43894632626603,
"volume_molar": 20.44149114202859,
"formula_full": "Bi1 Sb3 Te6",
"formula_reduced": "Bi(SbTe2)3",
"formula_anonymous": "AB3C6",
"energy": -39.213088240000005,
"energy_per_atom": -3.9213088240000005,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -36.68108824,
"band_gap": 0.1459999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0001543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.107000Z",
"spacegroup": 160
},
{
"id": "mp-1216860",
"created_at": "2022-09-04T14:40:39.070219Z",
"structure_string": "Tl1 Bi1 Pb1 S3\n1.0\n-2.077167 2.983207 6.661424\n2.077167 -2.983207 6.661424\n2.077167 2.983207 -6.661424\nTl Bi Pb S\n1 1 1 3\ndirect\n0.004926 0.004926 0.000000 Tl\n0.337527 0.337527 0.000000 Bi\n0.669007 0.669007 0.000000 Pb\n0.480642 0.980642 0.500000 S\n0.191348 0.691348 0.500000 S\n0.816550 0.316550 0.500000 S\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Tl",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Pb-S-Tl",
"density": 7.208421911000095,
"density_atomic": 0.03633869927537319,
"volume": 165.1132296875087,
"volume_molar": 16.572251841939803,
"formula_full": "Tl1 Bi1 Pb1 S3",
"formula_reduced": "TlBiPbS3",
"formula_anonymous": "ABCD3",
"energy": -26.350221840000003,
"energy_per_atom": -4.39170364,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -24.841221840000003,
"band_gap": 0.0271999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.979000Z",
"spacegroup": 44
},
{
"id": "mp-1199762",
"created_at": "2022-09-04T14:40:35.502888Z",
"structure_string": "Al36 P36 O144\n1.0\n0.036941 0.000000 -17.006216\n-9.362936 -16.230126 0.020390\n-9.362936 16.230126 0.020390\nAl P O\n36 36 144\ndirect\n0.871904 0.002409 0.576850 Al\n0.871904 0.576850 0.002409 Al\n0.866190 0.433071 0.433071 Al\n0.903335 0.169805 0.506099 Al\n0.903335 0.506099 0.169805 Al\n0.625798 0.999639 0.413429 Al\n0.625798 0.413429 0.999639 Al\n0.643501 0.168336 0.658474 Al\n0.643501 0.658474 0.168336 Al\n0.647574 0.329002 0.506638 Al\n0.647574 0.506638 0.329002 Al\n0.404204 0.010426 0.589650 Al\n0.404204 0.589650 0.010426 Al\n0.409422 0.426176 0.426176 Al\n0.372229 0.179847 0.504215 Al\n0.372229 0.504215 0.179847 Al\n0.152481 0.002408 0.424605 Al\n0.152481 0.424605 0.002408 Al\n0.136308 0.171148 0.669473 Al\n0.136308 0.669473 0.171148 Al\n0.126831 0.342863 0.503372 Al\n0.126831 0.503372 0.342863 Al\n0.886459 0.832672 0.336663 Al\n0.886459 0.336663 0.832672 Al\n0.898356 0.667694 0.504254 Al\n0.898356 0.504254 0.667694 Al\n0.644407 0.818105 0.489854 Al\n0.644407 0.489854 0.818105 Al\n0.390789 0.825966 0.338303 Al\n0.390789 0.338303 0.825966 Al\n0.374953 0.672116 0.495905 Al\n0.374953 0.495905 0.672116 Al\n0.131612 0.840587 0.505083 Al\n0.131612 0.505083 0.840587 Al\n0.620636 0.585746 0.585746 Al\n0.159838 0.578027 0.578027 Al\n0.811782 0.004705 0.417533 P\n0.811782 0.417533 0.004705 P\n0.828190 0.179155 0.666331 P\n0.828190 0.666331 0.179155 P\n0.835998 0.331553 0.510249 P\n0.835998 0.510249 0.331553 P\n0.561008 0.174181 0.504023 P\n0.561008 0.504023 0.174181 P\n0.593294 0.994984 0.583191 P\n0.593294 0.583191 0.994984 P\n0.595897 0.412711 0.412711 P\n0.341379 0.000513 0.421536 P\n0.341379 0.421536 0.000513 P\n0.321122 0.175960 0.669887 P\n0.321122 0.669887 0.175960 P\n0.310458 0.341641 0.503704 P\n0.310458 0.503704 0.341641 P\n0.091740 0.173973 0.504471 P\n0.091740 0.504471 0.173973 P\n0.061366 0.007769 0.580261 P\n0.061366 0.580261 0.007769 P\n0.049877 0.434624 0.434624 P\n0.831484 0.824316 0.500355 P\n0.831484 0.500355 0.824316 P\n0.578085 0.818392 0.325879 P\n0.578085 0.325879 0.818392 P\n0.561380 0.662682 0.486198 P\n0.561380 0.486198 0.662682 P\n0.323423 0.843544 0.510439 P\n0.323423 0.510439 0.843544 P\n0.077393 0.833393 0.333944 P\n0.077393 0.333944 0.833393 P\n0.086897 0.673992 0.507416 P\n0.086897 0.507416 0.673992 P\n0.804409 0.590449 0.590449 P\n0.343843 0.582208 0.582208 P\n0.848848 0.097685 0.664115 O\n0.848848 0.664115 0.097685 O\n0.847558 0.341515 0.433853 O\n0.847558 0.433853 0.341515 O\n0.973279 0.999495 0.557665 O\n0.973279 0.557665 0.999495 O\n0.964543 0.461512 0.461512 O\n0.814418 0.003114 0.498937 O\n0.814418 0.498937 0.003114 O\n0.804266 0.508020 0.508020 O\n0.855978 0.081244 0.428312 O\n0.855978 0.428312 0.081244 O\n0.881336 0.191446 0.606665 O\n0.881336 0.606665 0.191446 O\n0.872256 0.405277 0.587781 O\n0.872256 0.587781 0.405277 O\n0.877701 0.252722 0.493696 O\n0.877701 0.493696 0.252722 O\n0.840363 0.249669 0.754344 O\n0.840363 0.754344 0.249669 O\n0.004032 0.151842 0.495886 O\n0.004032 0.495886 0.151842 O\n0.573915 0.087240 0.428765 O\n0.573915 0.428765 0.087240 O\n0.725482 0.008782 0.394946 O\n0.725482 0.394946 0.008782 O\n0.611197 0.995143 0.503061 O\n0.611197 0.503061 0.995143 O\n0.612783 0.493019 0.493019 O\n0.631346 0.072603 0.654763 O\n0.631346 0.654763 0.072603 O\n0.632329 0.340799 0.419361 O\n0.632329 0.419361 0.340799 O\n0.587075 0.176450 0.584037 O\n0.587075 0.584037 0.176450 O\n0.608159 0.236328 0.491069 O\n0.608159 0.491069 0.236328 O\n0.742294 0.178596 0.639788 O\n0.742294 0.639788 0.178596 O\n0.747950 0.325658 0.524764 O\n0.747950 0.524764 0.325658 O\n0.376800 0.109618 0.667457 O\n0.376800 0.667457 0.109618 O\n0.366039 0.352470 0.445058 O\n0.366039 0.445058 0.352470 O\n0.504204 0.996240 0.597211 O\n0.504204 0.597211 0.996240 O\n0.506835 0.398028 0.398028 O\n0.384041 0.012581 0.499215 O\n0.384041 0.499215 0.012581 O\n0.352956 0.080181 0.417449 O\n0.352956 0.417449 0.080181 O\n0.335027 0.189498 0.596265 O\n0.335027 0.596265 0.189498 O\n0.323372 0.409486 0.594870 O\n0.323372 0.594870 0.409486 O\n0.324762 0.256156 0.493074 O\n0.324762 0.493074 0.256156 O\n0.335213 0.257210 0.750380 O\n0.335213 0.750380 0.257210 O\n0.473705 0.196985 0.511284 O\n0.473705 0.511284 0.196985 O\n0.136834 0.100060 0.435432 O\n0.136834 0.435432 0.100060 O\n0.252994 0.984553 0.425183 O\n0.252994 0.425183 0.984553 O\n0.109944 0.012159 0.513726 O\n0.109944 0.513726 0.012159 O\n0.106293 0.498615 0.498615 O\n0.077165 0.088900 0.661639 O\n0.077165 0.661639 0.088900 O\n0.065956 0.351875 0.431003 O\n0.065956 0.431003 0.351875 O\n0.121189 0.194828 0.590738 O\n0.121189 0.590738 0.194828 O\n0.104743 0.248090 0.493160 O\n0.104743 0.493160 0.248090 O\n0.235994 0.146748 0.667269 O\n0.235994 0.667269 0.146748 O\n0.225346 0.346391 0.478721 O\n0.225346 0.478721 0.346391 O\n0.842284 0.911788 0.575845 O\n0.842284 0.575845 0.911788 O\n0.850807 0.926269 0.348854 O\n0.850807 0.348854 0.926269 O\n0.846513 0.657435 0.579847 O\n0.846513 0.579847 0.657435 O\n0.862179 0.822888 0.422327 O\n0.862179 0.422327 0.822888 O\n0.879015 0.763917 0.515407 O\n0.879015 0.515407 0.763917 O\n0.987888 0.826496 0.322901 O\n0.987888 0.322901 0.826496 O\n0.999125 0.663980 0.519583 O\n0.999125 0.519583 0.663980 O\n0.588307 0.904839 0.336210 O\n0.588307 0.336210 0.904839 O\n0.575723 0.658101 0.565346 O\n0.575723 0.565346 0.658101 O\n0.627942 0.916291 0.576772 O\n0.627942 0.576772 0.916291 O\n0.619030 0.812107 0.396012 O\n0.619030 0.396012 0.812107 O\n0.606822 0.594860 0.412736 O\n0.606822 0.412736 0.594860 O\n0.587991 0.747488 0.502167 O\n0.587991 0.502167 0.747488 O\n0.615673 0.756657 0.243966 O\n0.615673 0.243966 0.756657 O\n0.744700 0.797615 0.488367 O\n0.744700 0.488367 0.797615 O\n0.353239 0.925679 0.583550 O\n0.353239 0.583550 0.925679 O\n0.376729 0.923893 0.346540 O\n0.376729 0.346540 0.923893 O\n0.357514 0.665439 0.586234 O\n0.357514 0.586234 0.665439 O\n0.360053 0.830189 0.429712 O\n0.360053 0.429712 0.830189 O\n0.347141 0.772362 0.524245 O\n0.347141 0.524245 0.772362 O\n0.490061 0.798228 0.324008 O\n0.490061 0.324008 0.798228 O\n0.473295 0.651901 0.465168 O\n0.473295 0.465168 0.651901 O\n0.106017 0.916065 0.343280 O\n0.106017 0.343280 0.916065 O\n0.134668 0.666949 0.574036 O\n0.134668 0.574036 0.666949 O\n0.088251 0.931618 0.585126 O\n0.088251 0.585126 0.931618 O\n0.099916 0.826850 0.409994 O\n0.099916 0.409994 0.826850 O\n0.111747 0.606668 0.420160 O\n0.111747 0.420160 0.606668 O\n0.102758 0.758961 0.518088 O\n0.102758 0.518088 0.758961 O\n0.116439 0.763757 0.257725 O\n0.116439 0.257725 0.763757 O\n0.233685 0.846816 0.505894 O\n0.233685 0.505894 0.846816 O\n0.718615 0.615973 0.615973 O\n0.402755 0.519610 0.519610 O\n0.258794 0.552861 0.552861 O\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.410503454805189,
"density_atomic": 0.04179113563571236,
"volume": 5168.56019139663,
"volume_molar": 14.410091203297709,
"formula_full": "Al36 P36 O144",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1709.74697252,
"energy_per_atom": -7.915495243148149,
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"band_gap": 5.6258,
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"total_magnetization": 3.25e-05,
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"updated_at": "2021-11-28T01:35:03.050000Z",
"spacegroup": 8
},
{
"id": "mp-22882",
"created_at": "2022-09-04T14:40:54.691875Z",
"structure_string": "Yb2 Br4\n1.0\n4.356329 0.000000 0.000000\n0.000000 6.714939 0.000000\n0.000000 0.000000 6.889978\nYb Br\n2 4\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.783236 0.179199 Br\n0.500000 0.216764 0.820801 Br\n0.000000 0.283236 0.320801 Br\n0.000000 0.716764 0.679199 Br\n",
"nsites": 6,
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"elements": [
"Yb",
"Br"
],
"chemical_system": "Br-Yb",
"density": 5.48459377789551,
"density_atomic": 0.02976944048333268,
"volume": 201.5489677529976,
"volume_molar": 20.22927089735421,
"formula_full": "Yb2 Br4",
"formula_reduced": "YbBr2",
"formula_anonymous": "AB2",
"energy": -24.370655060000004,
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"updated_at": "2021-11-28T01:35:02.760000Z",
"spacegroup": 58
},
{
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"energy_uncorrected": -82.23389725000001,
"band_gap": 2.579,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.227000Z",
"spacegroup": 225
}
]
}