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{
"id": "mp-1186271",
"created_at": "2022-09-04T14:46:23.331784Z",
"structure_string": "Na1 Mg149\n1.0\n13.825210 -7.982007 0.000000\n0.000000 15.964013 0.000000\n0.000000 0.000000 15.666809\nNa Mg\n1 149\ndirect\n-0.000001 -0.000000 0.000000 Na\n0.799883 0.200119 0.000000 Mg\n0.400237 0.200119 0.000000 Mg\n0.600146 0.200294 0.000000 Mg\n0.001212 0.203543 0.000000 Mg\n0.202332 0.203543 0.000000 Mg\n0.799707 0.399853 0.000000 Mg\n0.600146 0.399852 0.000000 Mg\n0.400657 0.400887 0.000000 Mg\n0.000230 0.400888 0.000000 Mg\n0.200970 0.401942 0.000000 Mg\n0.000230 0.599341 0.000000 Mg\n0.599112 0.599343 0.000000 Mg\n0.799883 0.599763 0.000000 Mg\n0.399757 0.600243 0.000000 Mg\n0.200484 0.600242 0.000000 Mg\n0.001212 0.797668 0.000000 Mg\n0.796457 0.797670 0.000000 Mg\n0.598058 0.799029 0.000000 Mg\n0.200970 0.799029 0.000000 Mg\n0.399757 0.799514 0.000000 Mg\n0.202332 0.998788 0.000000 Mg\n0.796457 0.998787 0.000000 Mg\n0.400657 0.999770 0.000000 Mg\n0.599112 0.999769 0.000000 Mg\n0.265301 0.132651 0.165981 Mg\n0.867350 0.132651 0.165980 Mg\n0.867350 0.734699 0.165980 Mg\n0.666667 0.333333 0.166492 Mg\n0.666916 0.133142 0.166634 Mg\n0.466228 0.133143 0.166635 Mg\n0.466228 0.333085 0.166635 Mg\n0.866857 0.333085 0.166635 Mg\n0.866857 0.533771 0.166635 Mg\n0.666916 0.533773 0.166634 Mg\n0.466604 0.533395 0.167141 Mg\n0.066789 0.533395 0.167141 Mg\n0.466604 0.933210 0.167141 Mg\n0.266961 0.533922 0.167171 Mg\n0.266961 0.733039 0.167171 Mg\n0.466076 0.733039 0.167171 Mg\n0.267249 0.334547 0.167294 Mg\n0.067296 0.334546 0.167294 Mg\n0.067296 0.732751 0.167294 Mg\n0.665454 0.732751 0.167294 Mg\n0.665454 0.932703 0.167294 Mg\n0.267249 0.932703 0.167294 Mg\n0.067703 0.135405 0.168971 Mg\n0.067703 0.932297 0.168971 Mg\n0.864595 0.932297 0.168971 Mg\n0.400062 0.200030 0.332991 Mg\n0.799970 0.200030 0.332991 Mg\n0.799970 0.599940 0.332991 Mg\n0.600103 0.200206 0.333183 Mg\n0.799794 0.399897 0.333183 Mg\n0.600103 0.399897 0.333183 Mg\n0.000000 0.000000 0.333390 Mg\n0.599716 0.000192 0.333705 Mg\n0.400475 0.000190 0.333705 Mg\n0.999809 0.400284 0.333704 Mg\n0.400475 0.400284 0.333705 Mg\n0.599716 0.599524 0.333705 Mg\n0.999809 0.599525 0.333704 Mg\n0.399991 0.600009 0.333758 Mg\n0.200019 0.600009 0.333758 Mg\n0.399991 0.799983 0.333758 Mg\n0.200203 0.400405 0.333837 Mg\n0.599593 0.799797 0.333839 Mg\n0.200203 0.799797 0.333837 Mg\n0.799453 0.000117 0.333851 Mg\n0.200663 0.000116 0.333850 Mg\n0.200663 0.200548 0.333850 Mg\n0.999884 0.200548 0.333851 Mg\n0.799453 0.799336 0.333851 Mg\n0.999884 0.799336 0.333851 Mg\n0.066765 0.133530 0.500000 Mg\n0.866476 0.133523 0.500000 Mg\n0.267048 0.133524 0.500000 Mg\n0.466928 0.133723 0.500000 Mg\n0.666796 0.133724 0.500000 Mg\n0.866277 0.333203 0.500000 Mg\n0.466928 0.333204 0.500000 Mg\n0.666668 0.333333 0.500000 Mg\n0.066926 0.333779 0.500000 Mg\n0.266852 0.333778 0.500000 Mg\n0.866277 0.533073 0.500000 Mg\n0.666796 0.533073 0.500000 Mg\n0.466610 0.533391 0.500000 Mg\n0.066781 0.533391 0.500000 Mg\n0.266835 0.533670 0.500000 Mg\n0.866476 0.732953 0.500000 Mg\n0.666222 0.733148 0.500000 Mg\n0.066926 0.733147 0.500000 Mg\n0.266835 0.733165 0.500000 Mg\n0.466330 0.733166 0.500000 Mg\n0.666222 0.933075 0.500000 Mg\n0.266852 0.933074 0.500000 Mg\n0.466610 0.933219 0.500000 Mg\n0.866472 0.933236 0.500000 Mg\n0.066765 0.933235 0.500000 Mg\n0.799453 0.000117 0.666149 Mg\n0.200663 0.000116 0.666150 Mg\n0.200663 0.200548 0.666150 Mg\n0.999884 0.200548 0.666149 Mg\n0.799453 0.799336 0.666149 Mg\n0.999884 0.799336 0.666149 Mg\n0.200203 0.400405 0.666163 Mg\n0.599593 0.799797 0.666161 Mg\n0.200203 0.799797 0.666163 Mg\n0.399991 0.600009 0.666242 Mg\n0.200019 0.600009 0.666242 Mg\n0.399991 0.799983 0.666242 Mg\n0.599716 0.000192 0.666295 Mg\n0.400475 0.000190 0.666295 Mg\n0.999809 0.400284 0.666296 Mg\n0.400475 0.400284 0.666295 Mg\n0.599716 0.599524 0.666295 Mg\n0.999809 0.599525 0.666296 Mg\n0.000000 0.000000 0.666610 Mg\n0.600103 0.200206 0.666817 Mg\n0.799794 0.399897 0.666817 Mg\n0.600103 0.399897 0.666817 Mg\n0.400062 0.200030 0.667009 Mg\n0.799970 0.200030 0.667009 Mg\n0.799970 0.599940 0.667009 Mg\n0.067703 0.135405 0.831029 Mg\n0.067703 0.932297 0.831029 Mg\n0.864595 0.932297 0.831029 Mg\n0.267249 0.334547 0.832706 Mg\n0.067296 0.334546 0.832706 Mg\n0.067296 0.732751 0.832706 Mg\n0.665454 0.732751 0.832706 Mg\n0.665454 0.932703 0.832706 Mg\n0.267249 0.932703 0.832706 Mg\n0.266961 0.533922 0.832830 Mg\n0.266961 0.733039 0.832830 Mg\n0.466076 0.733039 0.832830 Mg\n0.466604 0.533395 0.832859 Mg\n0.066789 0.533395 0.832859 Mg\n0.466604 0.933210 0.832859 Mg\n0.666916 0.133142 0.833366 Mg\n0.466228 0.133143 0.833365 Mg\n0.466228 0.333085 0.833365 Mg\n0.866857 0.333085 0.833365 Mg\n0.866857 0.533771 0.833365 Mg\n0.666916 0.533773 0.833366 Mg\n0.666667 0.333333 0.833508 Mg\n0.265301 0.132651 0.834020 Mg\n0.867350 0.132651 0.834021 Mg\n0.867350 0.734699 0.834021 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.7501888808713693,
"density_atomic": 0.043380734468128054,
"volume": 3457.756117757882,
"volume_molar": 13.8820627032594,
"formula_full": "Na1 Mg149",
"formula_reduced": "NaMg149",
"formula_anonymous": "AB149",
"energy": -243.33044247,
"energy_per_atom": -1.6222029498000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.33044247,
"band_gap": 0.5468999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0209542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.983000Z",
"spacegroup": 187
},
{
"id": "mp-1185628",
"created_at": "2022-09-04T14:39:19.807243Z",
"structure_string": "Mg149 Sb1\n1.0\n13.844853 -7.993333 -0.000000\n0.000000 15.986668 -0.000000\n-0.000000 0.000000 15.623937\nMg Sb\n149 1\ndirect\n0.798778 0.001269 0.000000 Mg\n0.202491 0.001269 0.000000 Mg\n0.799965 0.200035 0.000000 Mg\n0.400071 0.200035 0.000000 Mg\n0.600139 0.200279 0.000000 Mg\n0.998731 0.201222 0.000000 Mg\n0.202491 0.201222 0.000000 Mg\n0.199474 0.398948 0.000000 Mg\n0.600139 0.399860 0.000000 Mg\n0.799721 0.399860 0.000000 Mg\n0.000204 0.400801 0.000000 Mg\n0.400597 0.400802 0.000000 Mg\n0.000204 0.599403 0.000000 Mg\n0.599198 0.599403 0.000000 Mg\n0.799965 0.599930 0.000000 Mg\n0.200175 0.600087 0.000000 Mg\n0.399913 0.600088 0.000000 Mg\n0.998731 0.797509 0.000000 Mg\n0.798778 0.797509 0.000000 Mg\n0.399913 0.799825 0.000000 Mg\n0.199474 0.800526 0.000000 Mg\n0.601053 0.800526 0.000000 Mg\n0.599198 0.999795 0.000000 Mg\n0.400597 0.999796 0.000000 Mg\n0.266540 0.332763 0.166171 Mg\n0.066224 0.332764 0.166171 Mg\n0.667236 0.733460 0.166171 Mg\n0.066224 0.733460 0.166171 Mg\n0.266540 0.933776 0.166171 Mg\n0.667236 0.933776 0.166171 Mg\n0.466778 0.133354 0.166287 Mg\n0.666576 0.133354 0.166287 Mg\n0.866646 0.333424 0.166287 Mg\n0.466778 0.333424 0.166287 Mg\n0.666576 0.533222 0.166287 Mg\n0.866646 0.533222 0.166287 Mg\n0.266553 0.533104 0.166363 Mg\n0.266553 0.733447 0.166363 Mg\n0.466896 0.733447 0.166363 Mg\n0.666667 0.333333 0.166445 Mg\n0.066821 0.533411 0.166430 Mg\n0.466589 0.533411 0.166430 Mg\n0.466589 0.933179 0.166430 Mg\n0.866343 0.133657 0.167294 Mg\n0.267315 0.133657 0.167294 Mg\n0.866343 0.732685 0.167294 Mg\n0.066839 0.133677 0.168351 Mg\n0.866322 0.933160 0.168351 Mg\n0.066839 0.933161 0.168351 Mg\n0.199850 0.399699 0.332775 Mg\n0.600301 0.800150 0.332775 Mg\n0.199850 0.800150 0.332775 Mg\n-0.000000 -0.000000 0.333115 Mg\n0.400023 0.200012 0.333055 Mg\n0.799988 0.200012 0.333055 Mg\n0.799988 0.599977 0.333055 Mg\n0.600129 0.200257 0.332968 Mg\n0.799743 0.399871 0.332968 Mg\n0.600129 0.399872 0.332968 Mg\n0.399857 0.999983 0.333147 Mg\n0.600126 0.999983 0.333147 Mg\n0.000017 0.399874 0.333147 Mg\n0.399857 0.399874 0.333147 Mg\n0.000017 0.600143 0.333147 Mg\n0.600126 0.600143 0.333147 Mg\n0.399886 0.600113 0.333001 Mg\n0.200226 0.600113 0.333001 Mg\n0.399886 0.799774 0.333001 Mg\n0.800153 0.000077 0.333989 Mg\n0.199925 0.000077 0.333989 Mg\n0.199925 0.199848 0.333989 Mg\n0.999923 0.199848 0.333989 Mg\n0.999923 0.800076 0.333989 Mg\n0.800153 0.800076 0.333989 Mg\n0.066487 0.132973 0.500000 Mg\n0.666496 0.133155 0.500000 Mg\n0.466660 0.133156 0.500000 Mg\n0.266647 0.133324 0.500000 Mg\n0.866676 0.133324 0.500000 Mg\n0.266604 0.333275 0.500000 Mg\n0.066672 0.333276 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466660 0.333504 0.500000 Mg\n0.866844 0.333504 0.500000 Mg\n0.666496 0.533340 0.500000 Mg\n0.866844 0.533341 0.500000 Mg\n0.266590 0.533179 0.500000 Mg\n0.066690 0.533344 0.500000 Mg\n0.466655 0.533344 0.500000 Mg\n0.866676 0.733353 0.500000 Mg\n0.466821 0.733410 0.500000 Mg\n0.266590 0.733410 0.500000 Mg\n0.666725 0.733397 0.500000 Mg\n0.066672 0.733397 0.500000 Mg\n0.466655 0.933310 0.500000 Mg\n0.266604 0.933328 0.500000 Mg\n0.666725 0.933328 0.500000 Mg\n0.867027 0.933513 0.500000 Mg\n0.066487 0.933513 0.500000 Mg\n0.800153 0.000077 0.666011 Mg\n0.199925 0.000077 0.666011 Mg\n0.199925 0.199848 0.666011 Mg\n0.999923 0.199848 0.666011 Mg\n0.999923 0.800076 0.666011 Mg\n0.800153 0.800076 0.666011 Mg\n0.399886 0.600113 0.666999 Mg\n0.200226 0.600113 0.666999 Mg\n0.399886 0.799774 0.666999 Mg\n0.399857 0.999983 0.666853 Mg\n0.600126 0.999983 0.666853 Mg\n0.000017 0.399874 0.666853 Mg\n0.399857 0.399874 0.666853 Mg\n0.000017 0.600143 0.666853 Mg\n0.600126 0.600143 0.666853 Mg\n0.600129 0.200257 0.667031 Mg\n0.799743 0.399871 0.667031 Mg\n0.600129 0.399872 0.667031 Mg\n0.400023 0.200012 0.666945 Mg\n0.799988 0.200012 0.666945 Mg\n0.799988 0.599977 0.666945 Mg\n-0.000000 -0.000000 0.666885 Mg\n0.199850 0.399699 0.667225 Mg\n0.600301 0.800150 0.667225 Mg\n0.199850 0.800150 0.667225 Mg\n0.066839 0.133677 0.831649 Mg\n0.866322 0.933160 0.831649 Mg\n0.066839 0.933161 0.831649 Mg\n0.866343 0.133657 0.832706 Mg\n0.267315 0.133657 0.832706 Mg\n0.866343 0.732685 0.832706 Mg\n0.066821 0.533411 0.833570 Mg\n0.466589 0.533411 0.833570 Mg\n0.466589 0.933179 0.833570 Mg\n0.666667 0.333333 0.833555 Mg\n0.266553 0.533104 0.833637 Mg\n0.266553 0.733447 0.833637 Mg\n0.466896 0.733447 0.833637 Mg\n0.466778 0.133354 0.833713 Mg\n0.666576 0.133354 0.833713 Mg\n0.866646 0.333424 0.833713 Mg\n0.466778 0.333424 0.833713 Mg\n0.666576 0.533222 0.833713 Mg\n0.866646 0.533222 0.833713 Mg\n0.266540 0.332763 0.833829 Mg\n0.066224 0.332764 0.833829 Mg\n0.667236 0.733460 0.833829 Mg\n0.066224 0.733460 0.833829 Mg\n0.266540 0.933776 0.833829 Mg\n0.667236 0.933776 0.833829 Mg\n-0.000000 -0.000000 0.000000 Sb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 1.7974463059612154,
"density_atomic": 0.04337649687947029,
"volume": 3458.093917007707,
"volume_molar": 13.88341888634678,
"formula_full": "Mg149 Sb1",
"formula_reduced": "Mg149Sb",
"formula_anonymous": "AB149",
"energy": -247.0578695,
"energy_per_atom": -1.6470524633333334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -246.8658695,
"band_gap": 0.2663000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0339127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.224000Z",
"spacegroup": 187
},
{
"id": "mp-568396",
"created_at": "2022-09-04T14:48:20.781912Z",
"structure_string": "Ba8 Fe16 Br64\n1.0\n11.512828 0.000000 0.000000\n0.000000 13.486960 0.000000\n0.000000 0.000000 22.271641\nBa Fe Br\n8 16 64\ndirect\n0.152149 0.470620 0.387609 Ba\n0.652149 0.529380 0.112391 Ba\n0.347851 0.470620 0.887609 Ba\n0.152149 0.970620 0.112391 Ba\n0.847851 0.029380 0.887609 Ba\n0.847851 0.529380 0.612391 Ba\n0.652149 0.029380 0.387609 Ba\n0.347851 0.970620 0.612391 Ba\n0.110989 0.029993 0.753409 Fe\n0.389011 0.529993 0.246591 Fe\n0.776187 0.270988 0.495653 Fe\n0.723813 0.770988 0.504347 Fe\n0.276187 0.729012 0.004347 Fe\n0.776187 0.770988 0.004347 Fe\n0.389011 0.029993 0.253409 Fe\n0.723813 0.270988 0.995653 Fe\n0.276187 0.229012 0.495653 Fe\n0.223813 0.729012 0.504347 Fe\n0.889011 0.970007 0.246591 Fe\n0.610989 0.970007 0.746591 Fe\n0.610989 0.470007 0.753409 Fe\n0.223813 0.229012 0.995653 Fe\n0.110989 0.529993 0.746591 Fe\n0.889011 0.470007 0.253409 Fe\n0.285654 0.115373 0.733580 Br\n0.613812 0.056917 0.654359 Br\n0.816556 0.783419 0.598027 Br\n0.683444 0.283419 0.401973 Br\n0.183444 0.716581 0.098027 Br\n0.113812 0.443083 0.654359 Br\n0.683731 0.601248 0.490822 Br\n0.045763 0.357912 0.261531 Br\n0.449312 0.630274 0.000825 Br\n0.454237 0.357912 0.761531 Br\n0.954237 0.142088 0.761531 Br\n0.316556 0.716581 0.598027 Br\n0.162309 0.663013 0.926439 Br\n0.113812 0.943083 0.845641 Br\n0.214346 0.615373 0.266420 Br\n0.089510 0.916590 0.673062 Br\n0.545763 0.142088 0.261531 Br\n0.886188 0.556917 0.345641 Br\n0.662309 0.336987 0.573561 Br\n0.386188 0.943083 0.345641 Br\n0.816269 0.101248 0.509178 Br\n0.683444 0.783419 0.098027 Br\n0.816269 0.601248 0.990822 Br\n0.589510 0.583410 0.673062 Br\n0.316269 0.398752 0.509178 Br\n0.785654 0.884627 0.766420 Br\n0.089510 0.416590 0.826938 Br\n0.949312 0.869726 0.000825 Br\n0.050688 0.130274 0.999175 Br\n0.410490 0.916590 0.173062 Br\n0.886188 0.056917 0.154359 Br\n0.183731 0.898752 0.490822 Br\n0.662309 0.836987 0.926439 Br\n0.545763 0.642088 0.238469 Br\n0.183731 0.398752 0.009178 Br\n0.589510 0.083410 0.826938 Br\n0.410490 0.416590 0.326938 Br\n0.316556 0.216581 0.901973 Br\n0.337691 0.663013 0.426439 Br\n0.337691 0.163013 0.073561 Br\n0.285654 0.615373 0.766420 Br\n0.954237 0.642088 0.738469 Br\n0.449312 0.130274 0.499175 Br\n0.050688 0.630274 0.500825 Br\n0.162309 0.163013 0.573561 Br\n0.910490 0.083410 0.326938 Br\n0.683731 0.101248 0.009178 Br\n0.910490 0.583410 0.173062 Br\n0.183444 0.216581 0.401973 Br\n0.454237 0.857912 0.738469 Br\n0.045763 0.857912 0.238469 Br\n0.949312 0.369726 0.499175 Br\n0.550688 0.369726 0.999175 Br\n0.785654 0.384627 0.733580 Br\n0.714346 0.884627 0.266420 Br\n0.550688 0.869726 0.500825 Br\n0.214346 0.115373 0.233580 Br\n0.837691 0.836987 0.426439 Br\n0.613812 0.556917 0.845641 Br\n0.837691 0.336987 0.073561 Br\n0.386188 0.443083 0.154359 Br\n0.316269 0.898752 0.990822 Br\n0.816556 0.283419 0.901973 Br\n0.714346 0.384627 0.233580 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"Br"
],
"chemical_system": "Ba-Br-Fe",
"density": 3.412129521716593,
"density_atomic": 0.025446869859749744,
"volume": 3458.185642674774,
"volume_molar": 23.66554626636199,
"formula_full": "Ba8 Fe16 Br64",
"formula_reduced": "Ba(FeBr4)2",
"formula_anonymous": "AB2C8",
"energy": -377.06556091,
"energy_per_atom": -4.284835919431818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.88956091,
"band_gap": 0.7292000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9948207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.729000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:48:02.069056Z",
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{
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H\n0.066611 0.965822 0.948655 H\n0.933389 0.465822 0.551345 H\n0.933389 0.034178 0.051345 H\n0.066611 0.534178 0.448655 H\n0.300191 0.050219 0.955360 H\n0.699809 0.550219 0.544640 H\n0.699809 0.949781 0.044640 H\n0.300191 0.449781 0.455360 H\n0.109336 0.010359 0.422828 H\n0.890664 0.510359 0.077172 H\n0.890664 0.989641 0.577172 H\n0.109336 0.489641 0.922828 H\n0.566509 0.034344 0.641381 H\n0.433491 0.534344 0.858619 H\n0.433491 0.965656 0.358619 H\n0.566509 0.465656 0.141381 H\n0.613064 0.118782 0.707528 H\n0.386936 0.618782 0.792472 H\n0.386936 0.881218 0.292472 H\n0.613064 0.381218 0.207528 H\n0.500921 0.223680 0.630816 H\n0.499079 0.723680 0.869184 H\n0.499079 0.776320 0.369184 H\n0.500921 0.276320 0.130816 H\n0.568573 0.168152 0.557843 H\n0.431427 0.668152 0.942157 H\n0.431427 0.831848 0.442157 H\n0.568573 0.331848 0.057843 H\n0.449961 0.138419 0.567497 H\n0.550039 0.638419 0.932503 H\n0.550039 0.861581 0.432503 H\n0.449961 0.361581 0.067497 H\n0.501620 0.006443 0.891130 H\n0.498380 0.506443 0.608870 H\n0.498380 0.993557 0.108870 H\n0.501620 0.493557 0.391130 H\n0.599881 0.062110 0.855971 H\n0.400119 0.562110 0.644029 H\n0.400119 0.937890 0.144029 H\n0.599881 0.437890 0.355971 H\n0.632958 0.938748 0.756991 H\n0.367042 0.438748 0.743009 H\n0.367042 0.061252 0.243009 H\n0.632958 0.561252 0.256991 H\n0.630505 0.905214 0.865600 H\n0.369495 0.405214 0.634400 H\n0.369495 0.094786 0.134400 H\n0.630505 0.594786 0.365600 H\n0.533424 0.883525 0.790321 H\n0.466576 0.383525 0.709679 H\n0.466576 0.116475 0.209679 H\n0.533424 0.616475 0.290321 H\n0.397698 0.156948 0.854718 H\n0.602302 0.656948 0.645282 H\n0.602302 0.843052 0.145282 H\n0.397698 0.343052 0.354718 H\n0.398163 0.207198 0.753559 H\n0.601837 0.707198 0.746441 H\n0.601837 0.792802 0.246441 H\n0.398163 0.292802 0.253559 H\n0.573140 0.244860 0.786865 H\n0.426860 0.744860 0.713135 H\n0.426860 0.755140 0.213135 H\n0.573140 0.255140 0.286865 H\n0.498055 0.289935 0.859791 H\n0.501945 0.789935 0.640209 H\n0.501945 0.710065 0.140209 H\n0.498055 0.210065 0.359791 H\n0.566933 0.199150 0.890433 H\n0.433067 0.699150 0.609567 H\n0.433067 0.800850 0.109567 H\n0.566933 0.300850 0.390433 H\n0.065207 0.908024 0.562622 H\n0.934793 0.408024 0.937378 H\n0.934793 0.091976 0.437378 H\n0.065207 0.591976 0.062622 H\n0.092801 0.122341 0.559993 H\n0.907199 0.622341 0.940007 H\n0.907199 0.877659 0.440007 H\n0.092801 0.377659 0.059993 H\n0.281208 0.098830 0.441590 H\n0.718792 0.598830 0.058410 H\n0.718792 0.901170 0.558410 H\n0.281208 0.401170 0.941590 H\n0.250858 0.885095 0.444011 H\n0.749142 0.385095 0.055989 H\n0.749142 0.114905 0.555989 H\n0.250858 0.614905 0.944011 H\n0.108762 0.013263 0.703222 H\n0.891238 0.513263 0.796778 H\n0.891238 0.986737 0.296778 H\n0.108762 0.486737 0.203222 H\n0.290229 0.157656 0.621192 H\n0.709771 0.657656 0.878808 H\n0.709771 0.842344 0.378808 H\n0.290229 0.342344 0.121192 H\n0.408770 0.976949 0.539888 H\n0.591230 0.476949 0.960112 H\n0.591230 0.023051 0.460112 H\n0.408770 0.523051 0.039888 H\n0.255465 0.838570 0.632005 H\n0.744535 0.338570 0.867995 H\n0.744535 0.161430 0.367995 H\n0.255465 0.661430 0.132005 H\n0.174429 0.015339 0.805674 Pt\n0.825571 0.515339 0.694326 Pt\n0.825571 0.984661 0.194326 Pt\n0.174429 0.484661 0.305674 Pt\n0.329007 0.995217 0.705489 Pt\n0.670993 0.495217 0.794511 Pt\n0.670993 0.004783 0.294511 Pt\n0.329007 0.504783 0.205489 Pt\n0.267234 0.816755 0.966841 C\n0.732766 0.316755 0.533159 C\n0.732766 0.183245 0.033159 C\n0.267234 0.683245 0.466841 C\n0.164662 0.204556 0.931868 C\n0.835338 0.704556 0.568132 C\n0.835338 0.795444 0.068132 C\n0.164662 0.295444 0.431868 C\n0.139445 0.164057 0.016157 C\n0.860555 0.664057 0.483843 C\n0.860555 0.835943 0.983843 C\n0.139445 0.335943 0.516157 C\n0.989427 0.160182 0.841615 C\n0.010573 0.660182 0.658385 C\n0.010573 0.839818 0.158385 C\n0.989427 0.339818 0.341615 C\n0.928191 0.126261 0.764569 C\n0.071809 0.626261 0.735431 C\n0.071809 0.873739 0.235431 C\n0.928191 0.373739 0.264569 C\n0.138981 0.236830 0.751862 C\n0.861019 0.736830 0.748138 C\n0.861019 0.763170 0.248138 C\n0.138981 0.263170 0.251862 C\n0.115837 0.330973 0.770188 C\n0.884163 0.830973 0.729812 C\n0.884163 0.669027 0.229812 C\n0.115837 0.169027 0.270188 C\n0.155941 0.005652 0.481012 C\n0.844059 0.505652 0.018988 C\n0.844059 0.994348 0.518988 C\n0.155941 0.494348 0.981012 C\n0.548704 0.095231 0.671897 C\n0.451296 0.595231 0.828103 C\n0.451296 0.904769 0.328103 C\n0.548704 0.404769 0.171897 C\n0.514365 0.160189 0.603350 C\n0.485635 0.660189 0.896650 C\n0.485635 0.839811 0.396650 C\n0.514365 0.339811 0.103350 C\n0.544231 0.015941 0.836092 C\n0.455769 0.515941 0.663908 C\n0.455769 0.984059 0.163908 C\n0.544231 0.484059 0.336092 C\n0.587434 0.930938 0.810242 C\n0.412566 0.430938 0.689758 C\n0.412566 0.069062 0.189758 C\n0.587434 0.569062 0.310242 C\n0.442655 0.172648 0.802807 C\n0.557345 0.672648 0.697193 C\n0.557345 0.827352 0.197193 C\n0.442655 0.327352 0.302807 C\n0.525242 0.228965 0.836248 C\n0.474758 0.728965 0.663752 C\n0.474758 0.771035 0.163752 C\n0.525242 0.271035 0.336248 C\n",
"nsites": 328,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Pt",
"C"
],
"chemical_system": "B-C-H-P-Pt",
"density": 1.615202436826546,
"density_atomic": 0.09477076963191397,
"volume": 3460.9827616040197,
"volume_molar": 6.354428462900284,
"formula_full": "B64 P8 H192 Pt8 C56",
"formula_reduced": "B8PH24PtC7",
"formula_anonymous": "ABC7D8E24",
"energy": -1733.3597844799997,
"energy_per_atom": -5.284633489268292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1733.3597844799997,
"band_gap": 1.3137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.543000Z",
"spacegroup": 14
},
{
"id": "mp-570252",
"created_at": "2022-09-04T14:40:10.513714Z",
"structure_string": "U8 Hg32 As16 Cl48\n1.0\n13.960750 0.000000 0.000000\n0.000000 14.219174 0.000000\n0.000000 0.000000 17.441822\nU Hg As Cl\n8 32 16 48\ndirect\n0.199939 0.490179 0.614152 U\n0.300061 0.509821 0.114152 U\n0.800061 0.990179 0.885848 U\n0.800061 0.509821 0.385848 U\n0.300061 0.990179 0.614152 U\n0.699939 0.009821 0.385848 U\n0.699939 0.490179 0.885848 U\n0.199939 0.009821 0.114152 U\n0.910652 0.009948 0.643843 Hg\n0.910652 0.490052 0.143843 Hg\n0.521782 0.208292 0.997654 Hg\n0.975571 0.756733 0.748197 Hg\n0.410652 0.490052 0.356157 Hg\n0.727745 0.734493 0.127603 Hg\n0.772255 0.265507 0.627603 Hg\n0.024429 0.243267 0.251803 Hg\n0.589348 0.509948 0.643843 Hg\n0.089348 0.990052 0.356157 Hg\n0.024429 0.256733 0.751803 Hg\n0.272255 0.265507 0.872397 Hg\n0.478218 0.791708 0.002346 Hg\n0.089348 0.509948 0.856157 Hg\n0.978218 0.708292 0.997654 Hg\n0.524429 0.256733 0.748197 Hg\n0.021782 0.208292 0.502346 Hg\n0.272255 0.234493 0.372397 Hg\n0.475571 0.756733 0.751803 Hg\n0.021782 0.291708 0.002346 Hg\n0.589348 0.990052 0.143843 Hg\n0.524429 0.243267 0.248197 Hg\n0.978218 0.791708 0.497654 Hg\n0.227745 0.734493 0.372397 Hg\n0.410652 0.009948 0.856157 Hg\n0.475571 0.743267 0.251803 Hg\n0.227745 0.765507 0.872397 Hg\n0.975571 0.743267 0.248197 Hg\n0.478218 0.708292 0.502346 Hg\n0.727745 0.765507 0.627603 Hg\n0.521782 0.291708 0.497654 Hg\n0.772255 0.234493 0.127603 Hg\n0.399119 0.670336 0.372089 As\n0.938182 0.310837 0.133423 As\n0.561818 0.689163 0.633423 As\n0.600881 0.329664 0.627911 As\n0.561818 0.810837 0.133423 As\n0.938182 0.189163 0.633423 As\n0.061818 0.810837 0.366577 As\n0.100881 0.170336 0.372089 As\n0.100881 0.329664 0.872089 As\n0.600881 0.170336 0.127911 As\n0.061818 0.689163 0.866577 As\n0.899119 0.829664 0.627911 As\n0.438182 0.189163 0.866577 As\n0.438182 0.310837 0.366577 As\n0.399119 0.829664 0.872089 As\n0.899119 0.670336 0.127911 As\n0.766367 0.924935 0.265338 Cl\n0.469353 0.512844 0.176880 Cl\n0.263767 0.832230 0.681523 Cl\n0.837768 0.351706 0.453352 Cl\n0.162232 0.648294 0.546648 Cl\n0.236233 0.167770 0.181523 Cl\n0.969353 0.512844 0.323120 Cl\n0.733633 0.075065 0.765338 Cl\n0.733633 0.424935 0.265338 Cl\n0.372162 0.490531 0.554193 Cl\n0.030647 0.012844 0.176880 Cl\n0.337768 0.148294 0.546648 Cl\n0.162232 0.851706 0.046648 Cl\n0.662232 0.851706 0.453352 Cl\n0.530647 0.487156 0.823120 Cl\n0.736233 0.332230 0.818477 Cl\n0.139340 0.398689 0.494962 Cl\n0.639340 0.101311 0.505038 Cl\n0.360660 0.898689 0.494962 Cl\n0.266367 0.924935 0.234662 Cl\n0.763767 0.667770 0.318477 Cl\n0.469353 0.987156 0.676880 Cl\n0.969353 0.987156 0.823120 Cl\n0.372162 0.009469 0.054193 Cl\n0.872162 0.490531 0.945807 Cl\n0.639340 0.398689 0.005038 Cl\n0.530647 0.012844 0.323120 Cl\n0.030647 0.487156 0.676880 Cl\n0.263767 0.667770 0.181523 Cl\n0.860660 0.898689 0.005038 Cl\n0.233633 0.424935 0.234662 Cl\n0.236233 0.332230 0.681523 Cl\n0.837768 0.148294 0.953352 Cl\n0.662232 0.648294 0.953352 Cl\n0.627838 0.990531 0.945807 Cl\n0.763767 0.832230 0.818477 Cl\n0.337768 0.351706 0.046648 Cl\n0.127838 0.990531 0.554193 Cl\n0.139340 0.101311 0.994962 Cl\n0.233633 0.075065 0.734662 Cl\n0.627838 0.509469 0.445807 Cl\n0.266367 0.575065 0.734662 Cl\n0.736233 0.167770 0.318477 Cl\n0.127838 0.509469 0.054193 Cl\n0.360660 0.601311 0.994962 Cl\n0.860660 0.601311 0.505038 Cl\n0.766367 0.575065 0.765338 Cl\n0.872162 0.009469 0.445807 Cl\n",
"nsites": 104,
"nelements": 4,
"elements": [
"U",
"Hg",
"As",
"Cl"
],
"chemical_system": "As-Cl-Hg-U",
"density": 5.382776442281079,
"density_atomic": 0.03003712559251316,
"volume": 3462.381900681012,
"volume_molar": 20.048991510362878,
"formula_full": "U8 Hg32 As16 Cl48",
"formula_reduced": "UHg4(AsCl3)2",
"formula_anonymous": "AB2C4D6",
"energy": -384.78207981,
"energy_per_atom": -3.6998276904807694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.31007981,
"band_gap": 0.3263,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.5053511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.227000Z",
"spacegroup": 61
},
{
"id": "mp-581958",
"created_at": "2022-09-04T14:41:52.563554Z",
"structure_string": "Nd26 Cd116\n1.0\n15.977513 0.000000 0.000000\n-7.988757 13.836933 0.000000\n0.000000 0.000000 15.661938\nNd Cd\n26 116\ndirect\n0.410937 0.205468 0.552385 Nd\n0.871736 0.743473 0.250000 Nd\n0.205468 0.410937 0.052385 Nd\n0.086344 0.543172 0.750000 Nd\n0.794532 0.589063 0.947615 Nd\n0.794532 0.205468 0.552385 Nd\n0.913656 0.456828 0.250000 Nd\n0.794532 0.205468 0.947615 Nd\n0.794532 0.589063 0.552385 Nd\n0.456828 0.913656 0.750000 Nd\n0.128264 0.871736 0.750000 Nd\n0.871736 0.128264 0.250000 Nd\n0.589063 0.794532 0.052385 Nd\n0.589063 0.794532 0.447615 Nd\n0.205468 0.794532 0.447615 Nd\n0.000000 0.000000 0.000000 Nd\n0.456828 0.543172 0.750000 Nd\n0.543172 0.086344 0.250000 Nd\n0.128264 0.256527 0.750000 Nd\n0.743473 0.871736 0.750000 Nd\n0.205468 0.410937 0.447615 Nd\n0.410937 0.205468 0.947615 Nd\n0.000000 0.000000 0.500000 Nd\n0.256527 0.128264 0.250000 Nd\n0.205468 0.794532 0.052385 Nd\n0.543172 0.456828 0.250000 Nd\n0.907463 0.092537 0.655696 Cd\n0.000000 0.198992 0.000000 Cd\n0.634960 0.963931 0.602524 Cd\n0.365040 0.328971 0.397476 Cd\n0.671029 0.634960 0.102524 Cd\n0.600311 0.399689 0.051928 Cd\n0.634960 0.671029 0.897476 Cd\n0.963931 0.634960 0.102524 Cd\n0.200621 0.600311 0.948072 Cd\n0.092537 0.907463 0.344304 Cd\n0.561261 0.122523 0.645430 Cd\n0.814925 0.907463 0.344304 Cd\n0.732659 0.267341 0.750000 Cd\n0.438739 0.877477 0.354570 Cd\n0.328971 0.365040 0.897476 Cd\n0.036069 0.671029 0.897476 Cd\n0.530256 0.765128 0.841578 Cd\n0.801008 0.801008 0.000000 Cd\n0.365040 0.036069 0.397476 Cd\n0.000000 0.198992 0.500000 Cd\n0.918208 0.641660 0.750000 Cd\n0.198992 0.198992 0.500000 Cd\n0.671029 0.036069 0.102524 Cd\n0.600311 0.399689 0.448072 Cd\n0.765128 0.530256 0.341578 Cd\n0.765128 0.530256 0.158422 Cd\n0.963931 0.328971 0.102524 Cd\n0.666667 0.333333 0.595390 Cd\n0.276548 0.918208 0.250000 Cd\n0.469744 0.234872 0.341578 Cd\n0.036069 0.365040 0.602524 Cd\n0.333333 0.666667 0.750000 Cd\n0.723452 0.081792 0.750000 Cd\n0.036069 0.365040 0.897476 Cd\n0.801008 0.000000 0.500000 Cd\n0.600311 0.200621 0.448072 Cd\n0.671029 0.036069 0.397476 Cd\n0.358340 0.081792 0.750000 Cd\n0.918208 0.276548 0.750000 Cd\n0.000000 0.801008 0.000000 Cd\n0.438739 0.561261 0.145430 Cd\n0.122523 0.561261 0.354570 Cd\n0.500000 0.000000 0.500000 Cd\n0.907463 0.814925 0.844304 Cd\n0.092537 0.185075 0.155696 Cd\n0.036069 0.671029 0.602524 Cd\n0.328971 0.365040 0.602524 Cd\n0.561261 0.122523 0.854570 Cd\n0.200621 0.600311 0.551928 Cd\n0.634960 0.671029 0.602524 Cd\n0.438739 0.561261 0.354570 Cd\n0.000000 0.000000 0.250000 Cd\n0.600311 0.200621 0.051928 Cd\n0.799379 0.399689 0.448072 Cd\n0.732659 0.465317 0.750000 Cd\n0.399689 0.799379 0.948072 Cd\n0.666667 0.333333 0.904610 Cd\n0.234872 0.469744 0.841578 Cd\n0.765128 0.234872 0.158422 Cd\n0.276548 0.358340 0.250000 Cd\n0.399689 0.600311 0.551928 Cd\n0.365040 0.036069 0.102524 Cd\n0.765128 0.234872 0.341578 Cd\n0.814925 0.907463 0.155696 Cd\n0.328971 0.963931 0.897476 Cd\n0.877477 0.438739 0.854570 Cd\n0.907463 0.814925 0.655696 Cd\n0.122523 0.561261 0.145430 Cd\n0.963931 0.328971 0.397476 Cd\n0.641660 0.723452 0.250000 Cd\n0.561261 0.438739 0.854570 Cd\n0.469744 0.234872 0.158422 Cd\n0.801008 0.801008 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.185075 0.092537 0.655696 Cd\n0.198992 0.198992 0.000000 Cd\n0.198992 0.000000 0.500000 Cd\n0.081792 0.358340 0.250000 Cd\n0.671029 0.634960 0.397476 Cd\n0.530256 0.765128 0.658422 Cd\n0.799379 0.399689 0.051928 Cd\n0.365040 0.328971 0.102524 Cd\n0.234872 0.765128 0.841578 Cd\n0.666667 0.333333 0.250000 Cd\n0.438739 0.877477 0.145430 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234872 0.765128 0.658422 Cd\n0.333333 0.666667 0.404610 Cd\n0.198992 0.000000 0.000000 Cd\n0.081792 0.723452 0.250000 Cd\n0.000000 0.801008 0.500000 Cd\n0.634960 0.963931 0.897476 Cd\n0.500000 0.500000 0.500000 Cd\n0.185075 0.092537 0.844304 Cd\n0.534683 0.267341 0.750000 Cd\n0.092537 0.907463 0.155696 Cd\n0.907463 0.092537 0.844304 Cd\n0.561261 0.438739 0.645430 Cd\n0.358340 0.276548 0.750000 Cd\n0.267341 0.732659 0.250000 Cd\n0.963931 0.634960 0.397476 Cd\n0.333333 0.666667 0.095390 Cd\n0.267341 0.534683 0.250000 Cd\n0.801008 0.000000 0.000000 Cd\n0.641660 0.918208 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.877477 0.438739 0.645430 Cd\n0.328971 0.963931 0.602524 Cd\n0.000000 0.500000 0.000000 Cd\n0.092537 0.185075 0.344304 Cd\n0.399689 0.600311 0.948072 Cd\n0.234872 0.469744 0.658422 Cd\n0.723452 0.641660 0.750000 Cd\n0.399689 0.799379 0.551928 Cd\n0.465317 0.732659 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Nd",
"Cd"
],
"chemical_system": "Cd-Nd",
"density": 8.052012637600848,
"density_atomic": 0.04101038310543387,
"volume": 3462.5377586678783,
"volume_molar": 14.684429415149912,
"formula_full": "Nd26 Cd116",
"formula_reduced": "Nd13Cd58",
"formula_anonymous": "A13B58",
"energy": -266.3671589,
"energy_per_atom": -1.8758250626760562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.3671589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.197000Z",
"spacegroup": 194
},
{
"id": "mp-686076",
"created_at": "2022-09-04T14:41:26.346882Z",
"structure_string": "Ga36 Te60 Pb6\n1.0\n7.432286 -12.873098 0.000000\n7.432286 12.873098 0.000000\n0.000000 0.000000 18.095032\nGa Te Pb\n36 60 6\ndirect\n0.072772 0.988587 0.413805 Ga\n0.084185 0.011413 0.919528 Ga\n0.219250 0.144184 0.735766 Ga\n0.075066 0.855816 0.597567 Ga\n0.521645 0.406944 0.731109 Ga\n0.114701 0.593056 0.602225 Ga\n0.812029 0.555570 0.592058 Ga\n0.256459 0.444430 0.741275 Ga\n0.747677 0.323584 0.748230 Ga\n0.424093 0.676416 0.585103 Ga\n0.187971 0.743541 0.074609 Ga\n0.444430 0.256459 0.258725 Ga\n0.252418 0.595015 0.415800 Ga\n0.252323 0.575907 0.918436 Ga\n0.676416 0.424093 0.414897 Ga\n0.342597 0.747582 0.749133 Ga\n0.478355 0.885299 0.935558 Ga\n0.593056 0.114701 0.397775 Ga\n0.404985 0.657403 0.082467 Ga\n0.780750 0.924934 0.930901 Ga\n0.855816 0.075066 0.402433 Ga\n0.575907 0.252323 0.081564 Ga\n0.323584 0.747677 0.251770 Ga\n0.915815 0.927228 0.747139 Ga\n0.988587 0.072772 0.586195 Ga\n0.657403 0.404985 0.917533 Ga\n0.595015 0.252418 0.584200 Ga\n0.927228 0.915815 0.252861 Ga\n0.011413 0.084185 0.080472 Ga\n0.924934 0.780750 0.069099 Ga\n0.144184 0.219250 0.264234 Ga\n0.747582 0.342597 0.250867 Ga\n0.885299 0.478355 0.064442 Ga\n0.406944 0.521645 0.268891 Ga\n0.555570 0.812029 0.407942 Ga\n0.743541 0.187971 0.925391 Ga\n0.033741 0.135224 0.729194 Te\n0.898517 0.864776 0.604140 Te\n0.000000 0.844795 0.833333 Te\n0.329485 0.332209 0.669092 Te\n0.997276 0.667791 0.664241 Te\n0.275189 0.146358 0.876462 Te\n0.128831 0.853642 0.456871 Te\n0.246626 0.000000 0.666667 Te\n0.060788 0.539426 0.460647 Te\n0.521362 0.460574 0.872686 Te\n0.657516 0.575117 0.654860 Te\n0.082399 0.424883 0.678474 Te\n0.536106 0.235245 0.727651 Te\n0.300862 0.764755 0.605682 Te\n0.338722 0.511468 0.497584 Te\n0.827253 0.488532 0.835749 Te\n0.432720 0.629911 0.729333 Te\n0.802809 0.370089 0.604000 Te\n0.782194 0.174282 0.785627 Te\n0.607912 0.825718 0.547706 Te\n0.172747 0.661278 0.830917 Te\n0.511468 0.338722 0.502416 Te\n0.342484 0.917601 0.011807 Te\n0.424883 0.082399 0.321526 Te\n0.197191 0.567280 0.062667 Te\n0.629911 0.432720 0.270667 Te\n0.478638 0.939212 0.793981 Te\n0.539426 0.060788 0.539353 Te\n0.217806 0.392088 0.881039 Te\n0.825718 0.607912 0.452294 Te\n0.463894 0.699138 0.939015 Te\n0.764755 0.300862 0.394318 Te\n0.670515 0.002724 0.997574 Te\n0.667791 0.997276 0.335759 Te\n0.174282 0.782194 0.214373 Te\n0.392088 0.217806 0.118961 Te\n0.724811 0.871169 0.790204 Te\n0.853642 0.128831 0.543129 Te\n0.844795 0.000000 0.166667 Te\n0.753374 0.753374 0.000000 Te\n0.000000 0.246626 0.333333 Te\n0.966259 0.101483 0.937473 Te\n0.864776 0.898517 0.395860 Te\n0.699138 0.463894 0.060985 Te\n0.235245 0.536106 0.272349 Te\n0.567280 0.197191 0.937333 Te\n0.370089 0.802809 0.396000 Te\n0.871169 0.724811 0.209796 Te\n0.146358 0.275189 0.123538 Te\n0.661278 0.172747 0.169083 Te\n0.488532 0.827253 0.164251 Te\n0.155205 0.155205 0.500000 Te\n0.101483 0.966259 0.062527 Te\n0.135224 0.033741 0.270806 Te\n0.002724 0.670515 0.002426 Te\n0.332209 0.329485 0.330908 Te\n0.460574 0.521362 0.127314 Te\n0.939212 0.478638 0.206019 Te\n0.917601 0.342484 0.988193 Te\n0.575117 0.657516 0.345140 Te\n0.263225 0.918061 0.846160 Pb\n0.081939 0.345164 0.512827 Pb\n0.654836 0.736775 0.179494 Pb\n0.345164 0.081939 0.487173 Pb\n0.736775 0.654836 0.820506 Pb\n0.918061 0.263225 0.153840 Pb\n",
"nsites": 102,
"nelements": 3,
"elements": [
"Ga",
"Te",
"Pb"
],
"chemical_system": "Ga-Pb-Te",
"density": 5.471551819733505,
"density_atomic": 0.02945814068258204,
"volume": 3462.5403245599405,
"volume_molar": 20.44304433497652,
"formula_full": "Ga36 Te60 Pb6",
"formula_reduced": "Ga6Te10Pb",
"formula_anonymous": "AB6C10",
"energy": -380.16322404,
"energy_per_atom": -3.727090431764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.84322404,
"band_gap": 1.0010000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0016894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.284000Z",
"spacegroup": 154
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 S\n0.792319 0.537089 0.483087 S\n0.003417 0.231189 0.779753 S\n0.724035 0.234124 0.642098 S\n0.715837 0.738018 0.611469 S\n0.425790 0.485466 0.834428 S\n0.439544 0.003154 0.844816 S\n0.617817 0.215241 0.469427 S\n0.304723 0.475538 0.007946 S\n0.695277 0.975538 0.492054 S\n0.288302 0.911997 0.696533 S\n0.949434 0.032683 0.156354 S\n0.382183 0.715241 0.030573 S\n0.934727 0.508965 0.160987 S\n0.284163 0.261982 0.388531 S\n0.439544 0.496846 0.344816 S\n0.710956 0.091626 0.816544 S\n0.425790 0.014534 0.334428 S\n0.207681 0.462911 0.516913 S\n0.284163 0.238018 0.888531 S\n0.003417 0.268811 0.279753 S\n0.050566 0.967317 0.843646 S\n0.711698 0.411997 0.803467 S\n0.724035 0.265876 0.142098 S\n0.382183 0.784759 0.530573 S\n0.711698 0.088003 0.303467 S\n0.289044 0.908374 0.183456 S\n0.792319 0.962911 0.983087 S\n0.481421 0.879910 0.991558 N\n0.951659 0.373757 0.065231 N\n0.619813 0.854361 0.248706 N\n0.181442 0.234250 0.705410 N\n0.112378 0.227602 0.462749 N\n0.380187 0.145639 0.751294 N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Mn",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
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{
"id": "mp-1184449",
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"structure_string": "Ca1 Mg149\n1.0\n13.843078 -7.992309 0.000000\n0.000000 15.984617 0.000000\n0.000000 0.000000 15.656876\nCa Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ca\n0.600147 0.200293 0.000000 Mg\n0.400941 0.200471 0.000000 Mg\n0.799529 0.200471 0.000000 Mg\n0.002493 0.206355 0.000000 Mg\n0.203862 0.206355 0.000000 Mg\n0.600147 0.399853 0.000000 Mg\n0.799707 0.399853 0.000000 Mg\n0.000245 0.401055 0.000000 Mg\n0.400811 0.401056 0.000000 Mg\n0.201567 0.403135 0.000000 Mg\n0.799529 0.599059 0.000000 Mg\n0.000245 0.599189 0.000000 Mg\n0.598945 0.599190 0.000000 Mg\n0.200585 0.600292 0.000000 Mg\n0.399708 0.600293 0.000000 Mg\n0.793645 0.796138 0.000000 Mg\n0.002493 0.796138 0.000000 Mg\n0.596865 0.798433 0.000000 Mg\n0.201567 0.798433 0.000000 Mg\n0.399708 0.799415 0.000000 Mg\n0.793645 0.997506 0.000000 Mg\n0.203862 0.997507 0.000000 Mg\n0.400811 0.999755 0.000000 Mg\n0.598945 0.999755 0.000000 Mg\n0.264252 0.132126 0.165210 Mg\n0.867874 0.132126 0.165210 Mg\n0.867874 0.735748 0.165210 Mg\n0.666666 0.333333 0.166290 Mg\n0.465896 0.133058 0.166573 Mg\n0.667162 0.133058 0.166573 Mg\n0.465896 0.332838 0.166573 Mg\n0.866942 0.332838 0.166573 Mg\n0.667162 0.534104 0.166573 Mg\n0.866942 0.534104 0.166573 Mg\n0.066711 0.533356 0.167352 Mg\n0.466644 0.533356 0.167352 Mg\n0.466644 0.933289 0.167352 Mg\n0.267046 0.534093 0.167368 Mg\n0.465908 0.732954 0.167368 Mg\n0.267046 0.732954 0.167368 Mg\n0.267745 0.335441 0.167734 Mg\n0.067696 0.335442 0.167734 Mg\n0.664559 0.732255 0.167734 Mg\n0.067696 0.732255 0.167734 Mg\n0.267745 0.932305 0.167734 Mg\n0.664559 0.932305 0.167734 Mg\n0.068373 0.136746 0.170771 Mg\n0.863254 0.931627 0.170771 Mg\n0.068373 0.931627 0.170771 Mg\n0.399955 0.199978 0.332902 Mg\n0.800022 0.199979 0.332902 Mg\n0.800022 0.600044 0.332902 Mg\n0.600066 0.200131 0.333038 Mg\n0.799869 0.399934 0.333038 Mg\n0.600066 0.399934 0.333038 Mg\n0.400502 0.000223 0.333797 Mg\n0.599720 0.000223 0.333797 Mg\n0.400502 0.400280 0.333797 Mg\n0.999777 0.400280 0.333797 Mg\n0.999777 0.599497 0.333797 Mg\n0.599720 0.599497 0.333797 Mg\n0.199883 0.599941 0.333813 Mg\n0.400058 0.599941 0.333813 Mg\n0.400058 0.800117 0.333813 Mg\n0.200215 0.400431 0.334018 Mg\n0.599570 0.799785 0.334018 Mg\n0.200215 0.799785 0.334018 Mg\n0.799340 0.000157 0.334008 Mg\n0.200819 0.000158 0.334008 Mg\n0.999842 0.200660 0.334008 Mg\n0.200819 0.200661 0.334008 Mg\n0.999842 0.799181 0.334008 Mg\n0.799340 0.799181 0.334008 Mg\n0.000000 0.000000 0.334249 Mg\n0.066784 0.133568 0.500000 Mg\n0.866410 0.133589 0.500000 Mg\n0.267180 0.133589 0.500000 Mg\n0.466965 0.133962 0.500000 Mg\n0.666997 0.133962 0.500000 Mg\n0.466965 0.333003 0.500000 Mg\n0.866038 0.333003 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266825 0.333731 0.500000 Mg\n0.066906 0.333731 0.500000 Mg\n0.866038 0.533035 0.500000 Mg\n0.666997 0.533035 0.500000 Mg\n0.066519 0.533259 0.500000 Mg\n0.466740 0.533259 0.500000 Mg\n0.266823 0.533647 0.500000 Mg\n0.866410 0.732820 0.500000 Mg\n0.666270 0.733174 0.500000 Mg\n0.066906 0.733175 0.500000 Mg\n0.466353 0.733176 0.500000 Mg\n0.266823 0.733177 0.500000 Mg\n0.266825 0.933095 0.500000 Mg\n0.666270 0.933095 0.500000 Mg\n0.866432 0.933215 0.500000 Mg\n0.066784 0.933216 0.500000 Mg\n0.466740 0.933481 0.500000 Mg\n0.000000 0.000000 0.665751 Mg\n0.799340 0.000157 0.665992 Mg\n0.200819 0.000158 0.665992 Mg\n0.999842 0.200660 0.665992 Mg\n0.200819 0.200661 0.665992 Mg\n0.999842 0.799181 0.665992 Mg\n0.799340 0.799181 0.665992 Mg\n0.200215 0.400431 0.665982 Mg\n0.599570 0.799785 0.665982 Mg\n0.200215 0.799785 0.665982 Mg\n0.199883 0.599941 0.666187 Mg\n0.400058 0.599941 0.666187 Mg\n0.400058 0.800117 0.666187 Mg\n0.400502 0.000223 0.666203 Mg\n0.599720 0.000223 0.666203 Mg\n0.400502 0.400280 0.666203 Mg\n0.999777 0.400280 0.666203 Mg\n0.999777 0.599497 0.666203 Mg\n0.599720 0.599497 0.666203 Mg\n0.600066 0.200131 0.666962 Mg\n0.799869 0.399934 0.666962 Mg\n0.600066 0.399934 0.666962 Mg\n0.399955 0.199978 0.667097 Mg\n0.800022 0.199979 0.667097 Mg\n0.800022 0.600044 0.667097 Mg\n0.068373 0.136746 0.829229 Mg\n0.863254 0.931627 0.829229 Mg\n0.068373 0.931627 0.829229 Mg\n0.267745 0.335441 0.832266 Mg\n0.067696 0.335442 0.832266 Mg\n0.664559 0.732255 0.832266 Mg\n0.067696 0.732255 0.832266 Mg\n0.267745 0.932305 0.832266 Mg\n0.664559 0.932305 0.832266 Mg\n0.267046 0.534093 0.832632 Mg\n0.465908 0.732954 0.832632 Mg\n0.267046 0.732954 0.832632 Mg\n0.066711 0.533356 0.832648 Mg\n0.466644 0.533356 0.832648 Mg\n0.466644 0.933289 0.832648 Mg\n0.465896 0.133058 0.833428 Mg\n0.667162 0.133058 0.833428 Mg\n0.465896 0.332838 0.833428 Mg\n0.866942 0.332838 0.833428 Mg\n0.667162 0.534104 0.833428 Mg\n0.866942 0.534104 0.833428 Mg\n0.666666 0.333333 0.833710 Mg\n0.264252 0.132126 0.834790 Mg\n0.867874 0.132126 0.834790 Mg\n0.867874 0.735748 0.834790 Mg\n",
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}
]
}