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{
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"structure_string": "Al8 P8 H32 C8 N4 O32 F4\n1.0\n12.890899 0.000000 0.000000\n0.000000 8.689558 0.000000\n0.000000 3.722207 8.788170\nAl P H C N O F\n8 8 32 8 4 32 4\ndirect\n0.598425 0.090508 0.434812 Al\n0.098425 0.409492 0.565188 Al\n0.401575 0.909492 0.565188 Al\n0.901575 0.590508 0.434812 Al\n0.882653 0.319252 0.128279 Al\n0.382653 0.180748 0.871721 Al\n0.117347 0.680748 0.871721 Al\n0.617347 0.819252 0.128279 Al\n0.450453 0.018875 0.217100 P\n0.950453 0.481125 0.782900 P\n0.549547 0.981125 0.782900 P\n0.049547 0.518875 0.217100 P\n0.712561 0.454767 0.293616 P\n0.212561 0.045233 0.706384 P\n0.287439 0.545233 0.706384 P\n0.787439 0.954767 0.293616 P\n0.258219 0.410296 0.309438 H\n0.758219 0.089704 0.690562 H\n0.741781 0.589704 0.690562 H\n0.241781 0.910296 0.309438 H\n0.356901 0.272792 0.336988 H\n0.856901 0.227208 0.663012 H\n0.643099 0.727208 0.663012 H\n0.143099 0.772792 0.336988 H\n0.357755 0.591985 0.372690 H\n0.857755 0.908015 0.627310 H\n0.642245 0.408015 0.627310 H\n0.142245 0.091985 0.372690 H\n0.311526 0.437656 0.059708 H\n0.811526 0.062344 0.940292 H\n0.688474 0.562344 0.940292 H\n0.188474 0.937656 0.059708 H\n0.474407 0.510512 0.325094 H\n0.974407 0.989488 0.674906 H\n0.525593 0.489488 0.674906 H\n0.025593 0.010512 0.325094 H\n0.365558 0.610836 0.092288 H\n0.865558 0.889164 0.907712 H\n0.634442 0.389164 0.907712 H\n0.134442 0.110836 0.092288 H\n0.406814 0.391925 0.496484 H\n0.906814 0.108075 0.503516 H\n0.593186 0.608075 0.503516 H\n0.093186 0.891925 0.496484 H\n0.444322 0.432128 0.117035 H\n0.944322 0.067872 0.882965 H\n0.555678 0.567872 0.882965 H\n0.055678 0.932128 0.117035 H\n0.365962 0.474770 0.128142 C\n0.865962 0.025230 0.871858 C\n0.634038 0.525230 0.871858 C\n0.134038 0.974770 0.128142 C\n0.398211 0.479319 0.378667 C\n0.898211 0.020681 0.621333 C\n0.601789 0.520681 0.621333 C\n0.101789 0.979319 0.378667 C\n0.338029 0.398509 0.292521 N\n0.838029 0.101491 0.707479 N\n0.661971 0.601491 0.707479 N\n0.161971 0.898509 0.292521 N\n0.644159 0.304040 0.380044 O\n0.144159 0.195960 0.619956 O\n0.355841 0.695960 0.619956 O\n0.855841 0.804040 0.380044 O\n0.780236 0.496936 0.405684 O\n0.280236 0.003064 0.594316 O\n0.219764 0.503064 0.594316 O\n0.719764 0.996936 0.405684 O\n0.779460 0.424097 0.171987 O\n0.279460 0.075903 0.828013 O\n0.220540 0.575903 0.828013 O\n0.720540 0.924097 0.171987 O\n0.536950 0.127348 0.242471 O\n0.036950 0.372652 0.757529 O\n0.463050 0.872652 0.757529 O\n0.963050 0.627348 0.242471 O\n0.370083 0.961172 0.349337 O\n0.870083 0.538828 0.650663 O\n0.629917 0.038828 0.650663 O\n0.129917 0.461172 0.349337 O\n0.388030 0.120041 0.070588 O\n0.888030 0.379959 0.929412 O\n0.611970 0.879959 0.929412 O\n0.111970 0.620041 0.070588 O\n0.497986 0.864095 0.195482 O\n0.997986 0.635905 0.804518 O\n0.502014 0.135905 0.804518 O\n0.002014 0.364095 0.195482 O\n0.638866 0.602745 0.205545 O\n0.138866 0.897255 0.794455 O\n0.361134 0.397255 0.794455 O\n0.861134 0.102745 0.205545 O\n0.462348 0.130408 0.490421 F\n0.962348 0.369592 0.509579 F\n0.537652 0.869592 0.509579 F\n0.037652 0.630408 0.490421 F\n",
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"formula_full": "Al8 P8 H32 C8 N4 O32 F4",
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},
{
"id": "mp-1202327",
"created_at": "2022-09-04T14:39:42.906468Z",
"structure_string": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26\n1.0\n3.604819 9.417895 0.000000\n-3.604819 9.417895 0.000000\n0.000000 4.756056 9.529689\nAl Cu Sb Pb S Cl O\n1 4 1 6 2 4 26\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.112126 0.112126 0.609956 Cu\n0.887874 0.887874 0.390044 Cu\n0.000000 0.000000 0.000000 Sb\n0.190466 0.190466 0.823951 Pb\n0.809534 0.809534 0.176049 Pb\n0.174888 0.699218 0.790709 Pb\n0.699218 0.174888 0.790709 Pb\n0.825112 0.300782 0.209291 Pb\n0.300782 0.825112 0.209291 Pb\n0.265219 0.265219 0.076619 S\n0.734781 0.734781 0.923381 S\n0.342242 0.342242 0.656672 Cl\n0.657758 0.657758 0.343328 Cl\n0.466693 0.466693 0.201205 Cl\n0.533307 0.533307 0.798795 Cl\n0.980463 0.980463 0.198943 O\n0.019537 0.019537 0.801057 O\n0.232193 0.232193 0.449627 O\n0.767807 0.767807 0.550373 O\n0.092336 0.092336 0.309708 O\n0.907664 0.907664 0.690292 O\n0.899657 0.271612 0.972462 O\n0.271612 0.899657 0.972462 O\n0.100343 0.728388 0.027538 O\n0.728388 0.100343 0.027538 O\n0.878248 0.225783 0.561474 O\n0.225783 0.878248 0.561474 O\n0.121752 0.774217 0.438526 O\n0.774217 0.121752 0.438526 O\n0.980597 0.350862 0.666764 O\n0.350862 0.980597 0.666764 O\n0.019403 0.649138 0.333236 O\n0.649138 0.019403 0.333236 O\n0.197864 0.197864 0.031640 O\n0.802136 0.802136 0.968360 O\n0.342572 0.342572 0.943110 O\n0.657428 0.657428 0.056890 O\n0.086747 0.426272 0.156671 O\n0.426272 0.086747 0.156671 O\n0.913253 0.573728 0.843329 O\n0.573728 0.913253 0.843329 O\n",
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"formula_full": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26",
"formula_reduced": "AlCu4SbPb6S2(Cl2O13)2",
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{
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"structure_string": "Ag4 H4 Pb4 C8 S4 N8 O4\n1.0\n0.000000 4.110754 0.000000\n0.000000 0.000000 7.361863\n21.946783 0.000000 0.000000\nAg H Pb C S N O\n4 4 4 8 4 8 4\ndirect\n0.250000 0.509957 0.301730 Ag\n0.250000 0.990043 0.801730 Ag\n0.750000 0.490043 0.698270 Ag\n0.750000 0.009957 0.198270 Ag\n0.250000 0.789481 0.547880 H\n0.250000 0.710519 0.047880 H\n0.750000 0.210519 0.452120 H\n0.750000 0.289481 0.952120 H\n0.250000 0.191616 0.543493 Pb\n0.250000 0.308384 0.043493 Pb\n0.750000 0.808384 0.456507 Pb\n0.750000 0.691616 0.956507 Pb\n0.250000 0.462792 0.396669 C\n0.250000 0.037208 0.896669 C\n0.750000 0.537208 0.603331 C\n0.750000 0.962792 0.103331 C\n0.750000 0.537569 0.177020 C\n0.750000 0.962431 0.677020 C\n0.250000 0.462431 0.822980 C\n0.250000 0.037569 0.322980 C\n0.750000 0.645344 0.243134 S\n0.750000 0.854656 0.743134 S\n0.250000 0.354656 0.756866 S\n0.250000 0.145344 0.256866 S\n0.750000 0.461376 0.129582 N\n0.750000 0.038624 0.629582 N\n0.250000 0.538624 0.870418 N\n0.250000 0.961376 0.370418 N\n0.250000 0.409849 0.447183 N\n0.250000 0.090151 0.947183 N\n0.750000 0.590151 0.552817 N\n0.750000 0.909849 0.052817 N\n0.250000 0.872824 0.513237 O\n0.250000 0.627176 0.013237 O\n0.750000 0.127176 0.486763 O\n0.750000 0.372824 0.986763 O\n",
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{
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"structure_string": "Ag4 H16 C4 S4 N10 Cl2 O6\n1.0\n6.534733 0.000000 0.000000\n1.720797 7.699589 0.000000\n1.522594 1.281215 11.926373\nAg H C S N Cl O\n4 16 4 4 10 2 6\ndirect\n0.575046 0.667328 0.064846 Ag\n0.424954 0.332672 0.935154 Ag\n0.011761 0.627591 0.845067 Ag\n0.988239 0.372409 0.154933 Ag\n0.267277 0.583870 0.260617 H\n0.732723 0.416130 0.739383 H\n0.512228 0.025899 0.645244 H\n0.487772 0.974101 0.354756 H\n0.230533 0.007312 0.314498 H\n0.769467 0.992688 0.685502 H\n0.754356 0.299430 0.428942 H\n0.245644 0.700570 0.571058 H\n0.762474 0.023929 0.226078 H\n0.237526 0.976071 0.773922 H\n0.714401 0.116653 0.088883 H\n0.285599 0.883347 0.911117 H\n0.498332 0.254478 0.459826 H\n0.501668 0.745522 0.540174 H\n0.221107 0.424915 0.372026 H\n0.778893 0.575085 0.627974 H\n0.453110 0.074884 0.192250 C\n0.546890 0.925116 0.807750 C\n0.528994 0.450197 0.333960 C\n0.471006 0.549803 0.666040 C\n0.298642 0.428732 0.745765 S\n0.701358 0.571268 0.254235 S\n0.277526 0.138639 0.089732 S\n0.722474 0.861361 0.910268 S\n0.120411 0.167967 0.559183 N\n0.879589 0.832033 0.440817 N\n0.658232 0.072915 0.167462 N\n0.341768 0.927085 0.832538 N\n0.382963 0.019899 0.295652 N\n0.617037 0.980101 0.704348 N\n0.600792 0.323853 0.412160 N\n0.399208 0.676147 0.587840 N\n0.324322 0.488997 0.321032 N\n0.675678 0.511003 0.678968 N\n0.183316 0.659995 0.057492 Cl\n0.816684 0.340005 0.942508 Cl\n0.319709 0.114892 0.541577 O\n0.680291 0.885108 0.458423 O\n0.026183 0.281219 0.488223 O\n0.973817 0.718781 0.511777 O\n0.021791 0.106711 0.646613 O\n0.978209 0.893289 0.353387 O\n",
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{
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"structure_string": "Ag2 H28 C6 S6 N12 Cl2 O2\n1.0\n6.263995 0.000000 0.000000\n-2.099613 9.911528 0.000000\n-0.371404 -2.191343 11.121255\nAg H C S N Cl O\n2 28 6 6 12 2 2\ndirect\n0.372493 0.464932 0.613918 Ag\n0.627507 0.535068 0.386082 Ag\n0.822771 0.164015 0.570464 H\n0.177229 0.835985 0.429536 H\n0.680267 0.291646 0.625003 H\n0.319733 0.708354 0.374997 H\n0.728853 0.037194 0.368419 H\n0.271147 0.962806 0.631581 H\n0.505739 0.068395 0.287818 H\n0.494261 0.931605 0.712182 H\n0.981044 0.267674 0.876444 H\n0.018956 0.732326 0.123556 H\n0.088133 0.414730 0.819280 H\n0.911867 0.585270 0.180720 H\n0.200818 0.126208 0.918279 H\n0.799182 0.873792 0.081721 H\n0.475898 0.154912 0.884350 H\n0.524102 0.845088 0.115650 H\n0.018831 0.845998 0.902226 H\n0.981169 0.154002 0.097774 H\n0.843212 0.765043 0.774297 H\n0.156788 0.234957 0.225703 H\n0.337516 0.775899 0.935435 H\n0.662484 0.224101 0.064565 H\n0.395423 0.630944 0.841950 H\n0.604577 0.369056 0.158050 H\n0.943142 0.041996 0.712949 H\n0.056858 0.958004 0.287051 H\n0.892122 0.938398 0.592453 H\n0.107878 0.061602 0.407547 H\n0.580798 0.190210 0.453880 C\n0.419202 0.809790 0.546120 C\n0.311957 0.304730 0.855686 C\n0.688043 0.695270 0.144314 C\n0.111458 0.683843 0.793589 C\n0.888542 0.316157 0.206411 C\n0.375614 0.277574 0.433326 S\n0.624386 0.722426 0.566674 S\n0.536456 0.408763 0.810887 S\n0.463544 0.591237 0.189113 S\n0.034457 0.556765 0.668200 S\n0.965543 0.443235 0.331800 S\n0.711585 0.221568 0.554525 N\n0.288415 0.778432 0.445475 N\n0.603759 0.088327 0.365334 N\n0.396241 0.911673 0.634666 N\n0.115572 0.337405 0.860261 N\n0.884428 0.662595 0.139739 N\n0.332869 0.188598 0.892033 N\n0.667131 0.811402 0.107967 N\n0.977273 0.768384 0.828888 N\n0.022727 0.231616 0.171112 N\n0.301445 0.702587 0.858875 N\n0.698555 0.297413 0.141125 N\n0.228758 0.946700 0.104918 Cl\n0.771242 0.053300 0.895082 Cl\n0.985742 0.028424 0.629266 O\n0.014258 0.971576 0.370734 O\n",
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"formula_full": "Ag2 H28 C6 S6 N12 Cl2 O2",
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{
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"volume_molar": 6.771007643443834,
"formula_full": "Ag2 H48 C18 S6 N12 Cl2 O8",
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"updated_at": "2021-11-28T01:34:43.639000Z",
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},
{
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{
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"formula_full": "Zr4 H32 C8 S4 O8 F16",
"formula_reduced": "ZrH8C2S(OF2)2",
"formula_anonymous": "ABC2D2E4F8",
"energy": -413.88788072,
"energy_per_atom": -5.748442787777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.99988072,
"band_gap": 4.5471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.769000Z",
"spacegroup": 41
}
]
}