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{
"id": "mp-1210434",
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"structure_string": "Re12 Pb6 C4 S4 N8 O52\n1.0\n16.338482 0.000000 0.000000\n0.000000 16.338482 0.000000\n0.000000 0.000000 6.026038\nRe Pb C S N O\n12 6 4 4 8 52\ndirect\n0.025614 0.819388 0.469157 Re\n0.974386 0.180612 0.469157 Re\n0.180612 0.025614 0.530843 Re\n0.474386 0.319388 0.530843 Re\n0.819388 0.974386 0.530843 Re\n0.525614 0.680612 0.530843 Re\n0.319388 0.525614 0.469157 Re\n0.680612 0.474386 0.469157 Re\n0.608510 0.891490 0.995375 Re\n0.391490 0.108510 0.995375 Re\n0.108510 0.608510 0.004625 Re\n0.891490 0.391490 0.004625 Re\n0.080744 0.419256 0.519742 Pb\n0.919256 0.580744 0.519742 Pb\n0.580744 0.080744 0.480258 Pb\n0.419256 0.919256 0.480258 Pb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.197114 0.302886 0.012486 C\n0.802886 0.697114 0.012486 C\n0.697114 0.197114 0.987514 C\n0.302886 0.802886 0.987514 C\n0.119523 0.380477 0.014149 S\n0.880477 0.619523 0.014149 S\n0.619523 0.119523 0.985851 S\n0.380477 0.880477 0.985851 S\n0.268742 0.337035 0.012747 N\n0.731258 0.662965 0.012747 N\n0.662965 0.268742 0.987253 N\n0.231258 0.837035 0.987253 N\n0.337035 0.731258 0.987253 N\n0.768742 0.162965 0.987253 N\n0.837035 0.768742 0.012747 N\n0.162965 0.231258 0.012747 N\n0.112750 0.995511 0.321064 O\n0.887250 0.004489 0.321064 O\n0.004489 0.112750 0.678936 O\n0.387250 0.495511 0.678936 O\n0.995511 0.887250 0.678936 O\n0.612750 0.504489 0.678936 O\n0.495511 0.612750 0.321064 O\n0.504489 0.387250 0.321064 O\n0.090608 0.713185 0.003062 O\n0.909392 0.286815 0.003062 O\n0.286815 0.090608 0.996938 O\n0.409392 0.213185 0.996938 O\n0.713185 0.909392 0.996938 O\n0.590608 0.786815 0.996938 O\n0.213185 0.590608 0.003062 O\n0.786815 0.409392 0.003062 O\n0.564508 0.935492 0.753443 O\n0.435492 0.064508 0.753443 O\n0.064508 0.564508 0.246557 O\n0.935492 0.435492 0.246557 O\n0.278117 0.978747 0.490489 O\n0.721883 0.021253 0.490489 O\n0.021253 0.278117 0.509511 O\n0.221883 0.478747 0.509511 O\n0.978747 0.721883 0.509511 O\n0.778117 0.521253 0.509511 O\n0.478747 0.778117 0.490489 O\n0.521253 0.221883 0.490489 O\n0.189468 0.310532 0.503426 O\n0.810532 0.689468 0.503426 O\n0.689468 0.189468 0.496574 O\n0.310532 0.810532 0.496574 O\n0.359567 0.496314 0.211551 O\n0.640433 0.503686 0.211551 O\n0.503686 0.359567 0.788449 O\n0.140433 0.996314 0.788449 O\n0.496314 0.640433 0.788449 O\n0.859567 0.003686 0.788449 O\n0.996314 0.859567 0.211551 O\n0.003686 0.140433 0.211551 O\n0.563269 0.936731 0.235119 O\n0.436731 0.063269 0.235119 O\n0.063269 0.563269 0.764881 O\n0.936731 0.436731 0.764881 O\n0.131284 0.809798 0.477598 O\n0.868716 0.190202 0.477598 O\n0.190202 0.131284 0.522402 O\n0.368716 0.309798 0.522402 O\n0.809798 0.868716 0.522402 O\n0.631284 0.690202 0.522402 O\n0.309798 0.631284 0.477598 O\n0.690202 0.368716 0.477598 O\n",
"nsites": 86,
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"elements": [
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"density_atomic": 0.0534617508067984,
"volume": 1608.6267041793908,
"volume_molar": 11.264391212631597,
"formula_full": "Re12 Pb6 C4 S4 N8 O52",
"formula_reduced": "Re6Pb3C2S2(N2O13)2",
"formula_anonymous": "A2B2C3D4E6F26",
"energy": -652.13564006,
"energy_per_atom": -7.582972558837209,
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"band_gap": 0.0656999999999998,
"is_gap_direct": true,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.913000Z",
"spacegroup": 113
},
{
"id": "mp-6183",
"created_at": "2022-09-04T14:42:26.171739Z",
"structure_string": "Ba2 Pr1 Ru1 O6\n1.0\n3.037131 5.263603 0.000000\n-3.037131 5.263603 0.000000\n0.000000 3.536453 5.003675\nBa Pr Ru O\n2 1 1 6\ndirect\n0.748232 0.748232 0.254858 Ba\n0.251768 0.251768 0.745142 Ba\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Ru\n0.228471 0.228471 0.222440 O\n0.771529 0.771529 0.777560 O\n0.256695 0.795324 0.701572 O\n0.204676 0.743305 0.298428 O\n0.743305 0.204676 0.298428 O\n0.795324 0.256695 0.701572 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 6.358874233007486,
"density_atomic": 0.0625078066855439,
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"volume_molar": 9.63422183455484,
"formula_full": "Ba2 Pr1 Ru1 O6",
"formula_reduced": "Ba2PrRuO6",
"formula_anonymous": "ABC2D6",
"energy": -75.00949873,
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"updated_at": "2021-11-28T01:35:47.549000Z",
"spacegroup": 12
},
{
"id": "mp-1195526",
"created_at": "2022-09-04T14:42:24.790311Z",
"structure_string": "Sr4 U4 P8 S32\n1.0\n11.263501 0.000000 0.000000\n0.000000 11.263501 0.000000\n0.000000 0.000000 9.636424\nSr U P S\n4 4 8 32\ndirect\n0.500000 0.000000 0.750000 Sr\n0.000000 0.500000 0.250000 Sr\n0.000000 0.500000 0.750000 Sr\n0.500000 0.000000 0.250000 Sr\n0.500000 0.500000 0.750000 U\n0.500000 0.500000 0.250000 U\n0.000000 0.000000 0.750000 U\n0.000000 0.000000 0.250000 U\n0.464238 0.263193 0.500000 P\n0.736807 0.464238 0.000000 P\n0.964238 0.236807 0.500000 P\n0.763193 0.964238 0.000000 P\n0.535762 0.736807 0.500000 P\n0.263193 0.535762 0.000000 P\n0.035762 0.763193 0.500000 P\n0.236807 0.035762 0.000000 P\n0.272369 0.432485 0.823671 S\n0.567515 0.272369 0.323671 S\n0.772369 0.067515 0.823671 S\n0.932485 0.772369 0.323671 S\n0.272369 0.432485 0.176329 S\n0.567515 0.272369 0.676329 S\n0.772369 0.067515 0.176329 S\n0.932485 0.772369 0.676329 S\n0.727631 0.567515 0.176329 S\n0.432485 0.727631 0.676329 S\n0.227631 0.932485 0.176329 S\n0.067515 0.227631 0.676329 S\n0.727631 0.567515 0.823671 S\n0.432485 0.727631 0.323671 S\n0.227631 0.932485 0.823671 S\n0.067515 0.227631 0.323671 S\n0.368140 0.420373 0.500000 S\n0.579627 0.368140 0.000000 S\n0.868140 0.079627 0.500000 S\n0.920373 0.868140 0.000000 S\n0.631860 0.579627 0.500000 S\n0.420373 0.631860 0.000000 S\n0.131860 0.920373 0.500000 S\n0.079627 0.131860 0.000000 S\n0.367459 0.112660 0.500000 S\n0.887340 0.367459 0.000000 S\n0.867459 0.387340 0.500000 S\n0.612660 0.867459 0.000000 S\n0.632541 0.887340 0.500000 S\n0.112660 0.632541 0.000000 S\n0.132541 0.612660 0.500000 S\n0.387340 0.132541 0.000000 S\n",
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"elements": [
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],
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"density": 3.499538407145324,
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"formula_full": "Sr4 U4 P8 S32",
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"energy": -286.40941195,
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"updated_at": "2021-11-28T01:35:46.116000Z",
"spacegroup": 135
},
{
"id": "mp-11165",
"created_at": "2022-09-04T14:42:28.690710Z",
"structure_string": "Na16 Mg8 P8 O32 F8\n1.0\n5.278980 0.000000 0.000000\n0.000000 11.802734 0.000000\n0.000000 0.000000 13.875784\nNa Mg P O F\n16 8 8 32 8\ndirect\n0.760069 0.328837 0.746631 Na\n0.260069 0.171163 0.246631 Na\n0.739931 0.328837 0.246631 Na\n0.239931 0.671163 0.253369 Na\n0.239931 0.171163 0.746631 Na\n0.739931 0.828837 0.753369 Na\n0.260069 0.671163 0.753369 Na\n0.760069 0.828837 0.253369 Na\n0.743584 0.080821 0.623215 Na\n0.243584 0.919179 0.876785 Na\n0.756416 0.580821 0.876785 Na\n0.743584 0.580821 0.376785 Na\n0.256416 0.919179 0.376785 Na\n0.756416 0.080821 0.123215 Na\n0.243584 0.419179 0.123215 Na\n0.256416 0.419179 0.623215 Na\n0.721382 0.324002 0.512823 Mg\n0.221382 0.675998 0.987177 Mg\n0.778618 0.824002 0.987177 Mg\n0.278618 0.175998 0.512823 Mg\n0.278618 0.675998 0.487177 Mg\n0.778618 0.324002 0.012823 Mg\n0.221382 0.175998 0.012823 Mg\n0.721382 0.824002 0.487177 Mg\n0.791903 0.087503 0.382473 P\n0.291903 0.912497 0.117527 P\n0.708097 0.587503 0.117527 P\n0.208097 0.412497 0.382473 P\n0.208097 0.912497 0.617527 P\n0.708097 0.087503 0.882473 P\n0.291903 0.412497 0.882473 P\n0.791903 0.587503 0.617527 P\n0.234288 0.541418 0.891357 O\n0.210866 0.368787 0.782580 O\n0.789134 0.131213 0.782580 O\n0.289134 0.868787 0.717420 O\n0.289134 0.368787 0.282580 O\n0.789134 0.631213 0.217420 O\n0.210866 0.868787 0.217420 O\n0.710866 0.131213 0.282580 O\n0.083186 0.607198 0.601456 O\n0.583186 0.392802 0.898544 O\n0.416814 0.107198 0.898544 O\n0.916814 0.892802 0.601456 O\n0.916814 0.392802 0.398544 O\n0.416814 0.607198 0.101456 O\n0.583186 0.892802 0.101456 O\n0.083186 0.107198 0.398544 O\n0.734288 0.458582 0.608643 O\n0.710866 0.631213 0.717420 O\n0.765712 0.958582 0.891357 O\n0.645767 0.152465 0.463413 O\n0.265712 0.541418 0.391357 O\n0.765712 0.458582 0.108643 O\n0.234288 0.041418 0.108643 O\n0.734288 0.958582 0.391357 O\n0.645767 0.652465 0.536587 O\n0.145767 0.347535 0.963413 O\n0.854233 0.152465 0.963413 O\n0.354233 0.847535 0.536587 O\n0.354233 0.347535 0.463413 O\n0.854233 0.652465 0.036587 O\n0.145767 0.847535 0.036587 O\n0.265712 0.041418 0.608643 O\n0.500000 0.750000 0.377224 F\n0.000000 0.250000 0.122776 F\n0.500000 0.250000 0.622776 F\n0.000000 0.750000 0.877224 F\n0.000000 0.750000 0.411873 F\n0.500000 0.250000 0.088127 F\n0.000000 0.250000 0.588127 F\n0.500000 0.750000 0.911873 F\n",
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],
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"formula_full": "Na16 Mg8 P8 O32 F8",
"formula_reduced": "Na2MgPO4F",
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"spacegroup": 60
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{
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"structure_string": "La26 Hg116\n1.0\n0.000000 0.000000 -15.833039\n-8.183874 -14.174713 0.000000\n-8.183874 14.174713 0.000000\nLa Hg\n26 116\ndirect\n0.500000 0.000000 -0.000000 La\n-0.000000 0.000000 -0.000000 La\n0.750000 0.456060 0.912120 La\n0.750000 0.456064 0.543936 La\n0.750000 0.087880 0.543940 La\n0.250000 0.543940 0.087880 La\n0.250000 0.543936 0.456064 La\n0.250000 0.912120 0.456060 La\n0.750000 0.125732 0.251460 La\n0.750000 0.125721 0.874279 La\n0.750000 0.748540 0.874268 La\n0.250000 0.874268 0.748540 La\n0.250000 0.874279 0.125721 La\n0.250000 0.251460 0.125732 La\n0.554182 0.794203 0.588412 La\n0.554201 0.794204 0.205796 La\n0.554182 0.411588 0.205797 La\n0.445818 0.205797 0.411588 La\n0.445799 0.205796 0.794204 La\n0.445818 0.588412 0.794203 La\n0.054182 0.205797 0.411588 La\n0.054201 0.205796 0.794204 La\n0.054182 0.588412 0.794203 La\n0.945818 0.794203 0.588412 La\n0.945799 0.794204 0.205796 La\n0.945818 0.411588 0.205797 La\n0.750000 0.999998 0.000002 Hg\n0.250000 0.000002 0.999998 Hg\n0.250000 0.666673 0.333327 Hg\n0.750000 0.333327 0.666673 Hg\n0.592256 0.666679 0.333321 Hg\n0.407744 0.333321 0.666679 Hg\n0.092256 0.333321 0.666679 Hg\n0.907744 0.666679 0.333321 Hg\n0.500000 0.500000 -0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n-0.000000 0.000000 0.500000 Hg\n0.750000 0.732958 0.465919 Hg\n0.750000 0.732967 0.267033 Hg\n0.750000 0.534081 0.267042 Hg\n0.250000 0.267042 0.534081 Hg\n0.250000 0.267033 0.732967 Hg\n0.250000 0.465919 0.732958 Hg\n0.499999 0.801521 0.000001 Hg\n0.500000 0.198481 0.198481 Hg\n0.500001 0.000001 0.801521 Hg\n0.500001 0.198479 0.999999 Hg\n0.499999 0.999999 0.198479 Hg\n0.500000 0.801519 0.801519 Hg\n0.999999 0.198479 0.999999 Hg\n-0.000000 0.801519 0.801519 Hg\n0.000001 0.999999 0.198479 Hg\n0.000001 0.801521 0.000001 Hg\n0.999999 0.000001 0.801521 Hg\n-0.000000 0.198481 0.198481 Hg\n0.750000 0.921149 0.645676 Hg\n0.750000 0.724528 0.078843 Hg\n0.750000 0.354321 0.275473 Hg\n0.750000 0.724527 0.645679 Hg\n0.750000 0.354324 0.078851 Hg\n0.750000 0.921157 0.275472 Hg\n0.250000 0.078851 0.354324 Hg\n0.250000 0.275472 0.921157 Hg\n0.250000 0.645679 0.724527 Hg\n0.250000 0.275473 0.354321 Hg\n0.250000 0.645676 0.921149 Hg\n0.250000 0.078843 0.724528 Hg\n0.656716 0.906605 0.813209 Hg\n0.656718 0.906604 0.093396 Hg\n0.656716 0.186791 0.093395 Hg\n0.343284 0.093395 0.186791 Hg\n0.343282 0.093396 0.906604 Hg\n0.343284 0.813209 0.906605 Hg\n0.156716 0.093395 0.186791 Hg\n0.156718 0.093396 0.906604 Hg\n0.156716 0.813209 0.906605 Hg\n0.843284 0.906605 0.813209 Hg\n0.843282 0.906604 0.093396 Hg\n0.843284 0.186791 0.093395 Hg\n0.148122 0.440060 0.880122 Hg\n0.148115 0.440058 0.559942 Hg\n0.148122 0.119878 0.559940 Hg\n0.851878 0.559940 0.119878 Hg\n0.851885 0.559942 0.440058 Hg\n0.851878 0.880122 0.440060 Hg\n0.648122 0.559940 0.119878 Hg\n0.648115 0.559942 0.440058 Hg\n0.648122 0.880122 0.440060 Hg\n0.351878 0.440060 0.880122 Hg\n0.351885 0.440058 0.559942 Hg\n0.351878 0.119878 0.559940 Hg\n0.557254 0.399137 0.798279 Hg\n0.557242 0.399133 0.600867 Hg\n0.557254 0.201721 0.600863 Hg\n0.442746 0.600863 0.201721 Hg\n0.442758 0.600867 0.399133 Hg\n0.442746 0.798279 0.399137 Hg\n0.057254 0.600863 0.201721 Hg\n0.057242 0.600867 0.399133 Hg\n0.057254 0.798279 0.399137 Hg\n0.942746 0.399137 0.798279 Hg\n0.942758 0.399133 0.600867 Hg\n0.942746 0.201721 0.600863 Hg\n0.158392 0.767916 0.535836 Hg\n0.158391 0.767923 0.232077 Hg\n0.158392 0.464164 0.232084 Hg\n0.841608 0.232084 0.464164 Hg\n0.841609 0.232077 0.767923 Hg\n0.841608 0.535836 0.767916 Hg\n0.658392 0.232084 0.464164 Hg\n0.658391 0.232077 0.767923 Hg\n0.658392 0.535836 0.767916 Hg\n0.341608 0.767916 0.535836 Hg\n0.341609 0.767923 0.232077 Hg\n0.341608 0.464164 0.232084 Hg\n0.603001 0.636806 0.962936 Hg\n0.603000 0.326138 0.363198 Hg\n0.603000 0.037058 0.673862 Hg\n0.603000 0.326138 0.962942 Hg\n0.603001 0.037064 0.363194 Hg\n0.603000 0.636802 0.673862 Hg\n0.396999 0.363194 0.037064 Hg\n0.397000 0.673862 0.636802 Hg\n0.397000 0.962942 0.326138 Hg\n0.397000 0.673862 0.037058 Hg\n0.396999 0.962936 0.636806 Hg\n0.397000 0.363198 0.326138 Hg\n0.103001 0.363194 0.037064 Hg\n0.103000 0.673862 0.636802 Hg\n0.103000 0.962942 0.326138 Hg\n0.103000 0.673862 0.037058 Hg\n0.103001 0.962936 0.636806 Hg\n0.103000 0.363198 0.326138 Hg\n0.896999 0.636806 0.962936 Hg\n0.897000 0.326138 0.363198 Hg\n0.897000 0.037058 0.673862 Hg\n0.897000 0.326138 0.962942 Hg\n0.896999 0.037064 0.363194 Hg\n0.897000 0.636802 0.673862 Hg\n",
"nsites": 142,
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"elements": [
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"Hg"
],
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"chemical_system": "B-K-Mg-O",
"density": 3.34415162241727,
"density_atomic": 0.09950693835860627,
"volume": 633.121680148158,
"volume_molar": 6.051980755650643,
"formula_full": "K1 Mg30 B1 O31",
"formula_reduced": "KMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -390.11025459,
"energy_per_atom": -6.192226263333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.81325459,
"band_gap": 3.2361000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.458000Z",
"spacegroup": 25
}
]
}