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{
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"structure_string": "Sn2 Se2\n1.0\n2.000824 -5.599239 0.000000\n2.000824 5.599239 0.000000\n0.000000 0.000000 6.125123\nSn Se\n2 2\ndirect\n0.161011 0.838989 0.250000 Sn\n0.838989 0.161011 0.750000 Sn\n0.831372 0.168628 0.250000 Se\n0.168628 0.831372 0.750000 Se\n",
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"spacegroup": 63
},
{
"id": "mp-1360720",
"created_at": "2022-09-04T14:46:39.625300Z",
"structure_string": "Ba4 Ca2 Cr4 F28\n1.0\n5.605794 0.000000 0.000000\n0.000000 5.532768 0.000000\n0.000000 4.787300 19.404258\nBa Ca Cr F\n4 2 4 28\ndirect\n0.244041 0.317144 0.424676 Ba\n0.755959 0.682856 0.575324 Ba\n0.755959 0.317144 0.924676 Ba\n0.244041 0.682856 0.075324 Ba\n0.343198 0.500000 0.750000 Ca\n0.656802 0.500000 0.250000 Ca\n0.221139 0.182260 0.620267 Cr\n0.778861 0.182260 0.120267 Cr\n0.221139 0.817740 0.879733 Cr\n0.778861 0.817740 0.379733 Cr\n0.046702 0.836078 0.435730 F\n0.046702 0.163922 0.064270 F\n0.953298 0.163922 0.564270 F\n0.953298 0.836078 0.935730 F\n0.046533 0.365909 0.672062 F\n0.046533 0.634091 0.827938 F\n0.953467 0.634091 0.327938 F\n0.953467 0.365909 0.172062 F\n0.279394 0.489799 0.555415 F\n0.279394 0.510201 0.944585 F\n0.720606 0.510201 0.444585 F\n0.720606 0.489799 0.055415 F\n0.601182 0.034196 0.060337 F\n0.601182 0.965804 0.439663 F\n0.398818 0.965804 0.939663 F\n0.398818 0.034196 0.560337 F\n0.857758 0.885205 0.176304 F\n0.857758 0.114795 0.323696 F\n0.142242 0.114795 0.823696 F\n0.142242 0.885205 0.676304 F\n0.481240 0.751654 0.832153 F\n0.481240 0.248346 0.667847 F\n0.518760 0.248346 0.167847 F\n0.518760 0.751654 0.332153 F\n0.389761 0.717280 0.185481 F\n0.389761 0.282720 0.314519 F\n0.610239 0.282720 0.814519 F\n0.610239 0.717280 0.685481 F\n",
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},
{
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"created_at": "2022-09-04T14:46:39.637785Z",
"structure_string": "H1 Pb1 I3\n1.0\n6.244213 0.000000 0.000000\n0.000000 6.244213 0.000000\n0.000000 0.000000 6.244213\nH Pb I\n1 1 3\ndirect\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n",
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"spacegroup": 221
},
{
"id": "mp-1404875",
"created_at": "2022-09-04T14:46:39.652669Z",
"structure_string": "Ti4 Zn2 O10\n1.0\n3.387439 0.000000 0.000000\n0.000000 4.828118 0.000000\n0.000000 0.000000 12.124269\nTi Zn O\n4 2 10\ndirect\n0.000000 0.591189 0.854290 Ti\n0.500000 0.408811 0.645710 Ti\n0.500000 0.408811 0.354290 Ti\n0.000000 0.591189 0.145710 Ti\n0.500000 0.102551 0.000000 Zn\n0.000000 0.897449 0.500000 Zn\n0.500000 0.566152 0.500000 O\n0.000000 0.433848 0.000000 O\n0.500000 0.438522 0.820810 O\n0.000000 0.561478 0.679190 O\n0.500000 0.438522 0.179190 O\n0.000000 0.561478 0.320810 O\n0.000000 0.943648 0.108960 O\n0.500000 0.056352 0.391040 O\n0.500000 0.056352 0.608960 O\n0.000000 0.943648 0.891040 O\n",
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"density": 4.038717043739067,
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"volume": 198.2918764465909,
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"formula_full": "Ti4 Zn2 O10",
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{
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"created_at": "2022-09-04T14:46:39.687929Z",
"structure_string": "Mg3 Ga3 Au3\n1.0\n3.750049 -6.495275 0.000000\n3.750049 6.495275 0.000000\n0.000000 0.000000 3.410236\nMg Ga Au\n3 3 3\ndirect\n0.383540 0.383540 0.000000 Mg\n0.616460 0.000000 0.000000 Mg\n0.000000 0.616460 0.000000 Mg\n0.718168 0.718168 0.500000 Ga\n0.281832 0.000000 0.500000 Ga\n0.000000 0.281832 0.500000 Ga\n0.000000 0.000000 0.000000 Au\n0.666667 0.333333 0.500000 Au\n0.333333 0.666667 0.500000 Au\n",
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"elements": [
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"formula_full": "Mg3 Ga3 Au3",
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{
"id": "mp-531291",
"created_at": "2022-09-04T14:46:39.688010Z",
"structure_string": "Ta16 Cu9 O48\n1.0\n0.000000 7.602834 7.615794\n7.582489 0.000000 7.615794\n7.582489 7.602834 0.000000\nTa Cu O\n16 9 48\ndirect\n0.624719 0.123172 0.629165 Ta\n0.377056 0.370835 0.876828 Ta\n0.629165 0.622944 0.624719 Ta\n0.630170 0.120924 0.123308 Ta\n0.622944 0.629165 0.123172 Ta\n0.120924 0.630170 0.125599 Ta\n0.369830 0.879076 0.876692 Ta\n0.370835 0.377056 0.375281 Ta\n0.125599 0.123308 0.120924 Ta\n0.123172 0.624719 0.622944 Ta\n0.876692 0.874401 0.369830 Ta\n0.375281 0.876828 0.370835 Ta\n0.123308 0.125599 0.630170 Ta\n0.876828 0.375281 0.377056 Ta\n0.874401 0.876692 0.879076 Ta\n0.879076 0.369830 0.874401 Ta\n0.500000 0.000000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750252 0.249748 0.750252 Cu\n0.000000 0.500000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.249748 0.750252 0.249748 Cu\n0.500000 0.500000 0.500000 Cu\n0.251412 0.748588 0.748588 Cu\n0.748588 0.251412 0.251412 Cu\n0.687100 0.811657 0.498665 O\n0.498665 0.002578 0.687100 O\n0.688176 0.499825 0.311824 O\n0.494423 0.201536 0.798464 O\n0.700080 0.994571 0.005429 O\n0.499825 0.688176 0.500175 O\n0.562428 0.437572 0.756995 O\n0.744131 0.255869 0.938817 O\n0.188343 0.312900 0.997422 O\n0.501335 0.997422 0.312900 O\n0.437446 0.253279 0.063017 O\n0.746721 0.562554 0.753743 O\n0.255415 0.562854 0.935918 O\n0.744585 0.437146 0.064082 O\n0.437146 0.744585 0.754187 O\n0.562854 0.255415 0.245813 O\n0.562554 0.746721 0.936983 O\n0.253279 0.437446 0.246257 O\n0.997422 0.501335 0.188343 O\n0.312900 0.188343 0.501335 O\n0.437572 0.562428 0.243005 O\n0.255869 0.744131 0.061183 O\n0.202248 0.002920 0.797752 O\n0.500175 0.311824 0.499825 O\n0.994571 0.700080 0.299920 O\n0.299920 0.005429 0.994571 O\n0.201536 0.494423 0.505577 O\n0.505577 0.798464 0.201536 O\n0.002920 0.202248 0.997080 O\n0.311824 0.500175 0.688176 O\n0.061183 0.938817 0.255869 O\n0.243005 0.756995 0.437572 O\n0.002578 0.498665 0.811657 O\n0.936983 0.753743 0.562554 O\n0.246257 0.063017 0.253279 O\n0.754187 0.064082 0.437146 O\n0.245813 0.935918 0.562854 O\n0.064082 0.754187 0.744585 O\n0.935918 0.245813 0.255415 O\n0.063017 0.246257 0.437446 O\n0.753743 0.936983 0.746721 O\n0.811657 0.687100 0.002578 O\n0.756995 0.243005 0.562428 O\n0.938817 0.061183 0.744131 O\n0.997080 0.797752 0.002920 O\n0.005429 0.299920 0.700080 O\n0.798464 0.505577 0.494423 O\n0.797752 0.997080 0.202248 O\n",
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{
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"structure_string": "Sr1 Ca1 Dy1 V1 O6\n1.0\n0.000000 -4.084088 -4.084088\n4.084088 0.000000 -4.084088\n4.084088 -4.084088 0.000000\nSr Ca Dy V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.731631 0.268369 0.268369 O\n0.268369 0.731631 0.731631 O\n0.731631 0.268369 0.731631 O\n0.268369 0.731631 0.268369 O\n0.731631 0.731631 0.268369 O\n0.268369 0.268369 0.731631 O\n",
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{
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{
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"structure_string": "Rb4 Yb4 S8 O36\n1.0\n8.863535 0.000000 0.000000\n0.000000 10.234711 0.000000\n0.000000 4.960772 9.114792\nRb Yb S O\n4 4 8 36\ndirect\n0.179167 0.320064 0.217489 Rb\n0.679167 0.179936 0.782511 Rb\n0.820833 0.679936 0.782511 Rb\n0.320833 0.820064 0.217489 Rb\n0.613348 0.480774 0.241983 Yb\n0.113348 0.019226 0.758017 Yb\n0.386652 0.519226 0.758017 Yb\n0.886652 0.980774 0.241983 Yb\n0.626712 0.311259 0.068165 S\n0.126712 0.188741 0.931835 S\n0.373288 0.688741 0.931835 S\n0.873288 0.811259 0.068165 S\n0.812035 0.124800 0.476596 S\n0.312035 0.375200 0.523404 S\n0.187965 0.875200 0.523404 S\n0.687965 0.624800 0.476596 S\n0.502216 0.303803 0.166537 O\n0.002216 0.196197 0.833463 O\n0.497784 0.696197 0.833463 O\n0.997784 0.803803 0.166537 O\n0.571086 0.359419 0.916775 O\n0.071086 0.140581 0.083225 O\n0.428914 0.640581 0.083225 O\n0.928914 0.859419 0.916775 O\n0.695185 0.158994 0.120010 O\n0.195185 0.341006 0.879990 O\n0.304815 0.841006 0.879990 O\n0.804815 0.658994 0.120010 O\n0.741455 0.416357 0.068888 O\n0.241455 0.083643 0.931112 O\n0.258545 0.583643 0.931112 O\n0.758545 0.916357 0.068888 O\n0.895142 0.108741 0.606372 O\n0.395142 0.391259 0.393628 O\n0.104858 0.891259 0.393628 O\n0.604858 0.608741 0.606372 O\n0.712417 0.260448 0.422314 O\n0.212417 0.239552 0.577686 O\n0.287583 0.739552 0.577686 O\n0.787583 0.760448 0.422314 O\n0.911870 0.134703 0.359022 O\n0.411870 0.365297 0.640978 O\n0.088130 0.865297 0.640978 O\n0.588130 0.634703 0.359022 O\n0.707006 0.993734 0.525537 O\n0.207006 0.506266 0.474463 O\n0.292994 0.006266 0.474463 O\n0.792994 0.493734 0.525537 O\n0.878475 0.458520 0.345629 O\n0.378475 0.041480 0.654371 O\n0.121525 0.541480 0.654371 O\n0.621525 0.958520 0.345629 O\n",
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"formula_full": "Rb4 Yb4 S8 O36",
"formula_reduced": "RbYbS2O9",
"formula_anonymous": "ABC2D9",
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"updated_at": "2021-11-28T01:37:42.669000Z",
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},
{
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"created_at": "2022-09-04T14:46:39.746087Z",
"structure_string": "Tl2 Pt1 Cl6\n1.0\n0.000000 5.054272 5.054272\n5.054272 0.000000 5.054272\n5.054272 5.054272 0.000000\nTl Pt Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Pt\n0.232011 0.232011 0.767989 Cl\n0.232011 0.767989 0.767989 Cl\n0.767989 0.232011 0.232011 Cl\n0.232011 0.767989 0.232011 Cl\n0.767989 0.232011 0.767989 Cl\n0.767989 0.767989 0.232011 Cl\n",
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],
"chemical_system": "Cl-Pt-Tl",
"density": 5.25092659444254,
"density_atomic": 0.03485272048763497,
"volume": 258.22948321044305,
"volume_molar": 17.278825514170496,
"formula_full": "Tl2 Pt1 Cl6",
"formula_reduced": "Tl2PtCl6",
"formula_anonymous": "AB2C6",
"energy": -32.58699389,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:46.796000Z",
"spacegroup": 225
},
{
"id": "mp-23341",
"created_at": "2022-09-04T14:46:39.929955Z",
"structure_string": "Bi4 Pt4 O14\n1.0\n0.000000 5.267161 5.267161\n5.267161 0.000000 5.267161\n5.267161 5.267161 0.000000\nBi Pt O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.542001 0.957999 0.542001 O\n0.292001 0.707999 0.292001 O\n0.542001 0.542001 0.957999 O\n0.957999 0.542001 0.542001 O\n0.542001 0.957999 0.957999 O\n0.957999 0.957999 0.542001 O\n0.957999 0.542001 0.957999 O\n0.707999 0.292001 0.292001 O\n0.292001 0.707999 0.707999 O\n0.707999 0.292001 0.707999 O\n0.292001 0.292001 0.707999 O\n0.707999 0.707999 0.292001 O\n",
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"formula_full": "Bi4 Pt4 O14",
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"updated_at": "2021-11-28T01:37:47.126000Z",
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}
]
}