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{
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"results": [
{
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"structure_string": "Ba2 Mg1 Fe2 B2 P4 O18\n1.0\n5.330385 -0.005609 0.936472\n0.342508 8.343917 0.083908\n-0.077120 -0.040316 8.210531\nBa Mg Fe B P O\n2 1 2 2 4 18\ndirect\n0.285640 0.691201 0.880096 Ba\n0.725638 0.314719 0.117774 Ba\n0.517712 0.008825 0.498133 Mg\n0.744311 0.793060 0.199182 Fe\n0.266181 0.211456 0.801439 Fe\n0.891157 0.742714 0.542045 B\n0.120538 0.261973 0.458089 B\n0.804438 0.438307 0.702911 P\n0.205764 0.566646 0.296944 P\n0.784999 0.944028 0.810642 P\n0.226874 0.060820 0.190253 P\n0.558957 0.388517 0.808846 O\n0.451939 0.616079 0.191840 O\n0.992071 0.571997 0.193120 O\n0.018372 0.433903 0.806393 O\n0.873749 0.331598 0.544303 O\n0.136749 0.671205 0.456848 O\n0.744044 0.613487 0.645623 O\n0.264069 0.390523 0.352414 O\n0.906136 0.090729 0.864747 O\n0.109075 0.912684 0.136426 O\n0.535708 0.984550 0.744074 O\n0.478947 0.023758 0.255084 O\n0.730797 0.816583 0.949180 O\n0.276540 0.189037 0.052012 O\n0.976022 0.856404 0.666425 O\n0.034157 0.146298 0.335432 O\n0.737533 0.819231 0.442064 O\n0.276883 0.187792 0.557661 O\n",
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},
{
"id": "mp-1198199",
"created_at": "2022-09-04T14:42:13.382742Z",
"structure_string": "Na4 V4 Ni2 H8 O12 F12\n1.0\n8.330764 0.000000 0.000000\n0.000000 5.330516 0.000000\n-0.228968 0.000000 10.635415\nNa V Ni H O F\n4 4 2 8 12 12\ndirect\n0.462370 0.950626 0.835862 Na\n0.537630 0.450626 0.664138 Na\n0.537630 0.049374 0.164138 Na\n0.462370 0.549374 0.335862 Na\n0.711050 0.528928 0.008242 V\n0.288950 0.028928 0.491758 V\n0.288950 0.471072 0.991758 V\n0.711050 0.971072 0.508242 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.841185 0.938020 0.786304 H\n0.158815 0.438020 0.713696 H\n0.158815 0.061980 0.213696 H\n0.841185 0.561980 0.286304 H\n0.004711 0.068210 0.761643 H\n0.995289 0.568210 0.738357 H\n0.995289 0.931790 0.238357 H\n0.004711 0.431790 0.261643 H\n0.956302 0.928352 0.808415 O\n0.043698 0.428352 0.691585 O\n0.043698 0.071648 0.191585 O\n0.956302 0.571648 0.308415 O\n0.854203 0.317283 0.986924 O\n0.145797 0.817283 0.513076 O\n0.145797 0.682717 0.013076 O\n0.854203 0.182717 0.486924 O\n0.804353 0.800099 0.046085 O\n0.195647 0.300099 0.453915 O\n0.195647 0.199901 0.953915 O\n0.804353 0.699901 0.546085 O\n0.520585 0.274483 0.970221 F\n0.479415 0.774483 0.529779 F\n0.479415 0.725517 0.029779 F\n0.520585 0.225517 0.470221 F\n0.669433 0.620070 0.837906 F\n0.330567 0.120070 0.662094 F\n0.330567 0.379930 0.162094 F\n0.669433 0.879930 0.337906 F\n0.666519 0.436985 0.179165 F\n0.333481 0.936985 0.320835 F\n0.333481 0.563015 0.820835 F\n0.666519 0.063015 0.679165 F\n",
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"formula_full": "Na4 V4 Ni2 H8 O12 F12",
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},
{
"id": "mp-1194969",
"created_at": "2022-09-04T14:42:14.791694Z",
"structure_string": "H32 Pb4 C20 S8 I4 N4\n1.0\n4.987070 0.000000 0.000000\n0.000000 11.459908 0.000000\n-1.725575 0.000000 20.618493\nH Pb C S I N\n32 4 20 8 4 4\ndirect\n0.080728 0.469805 0.570196 H\n0.919272 0.969805 0.929804 H\n0.919272 0.530195 0.429804 H\n0.080728 0.030195 0.070196 H\n0.804335 0.568416 0.563571 H\n0.195665 0.068416 0.936429 H\n0.195665 0.431584 0.436429 H\n0.804335 0.931584 0.063571 H\n0.122847 0.694140 0.622895 H\n0.877153 0.194140 0.877105 H\n0.877153 0.305860 0.377105 H\n0.122847 0.805860 0.122895 H\n0.307941 0.573738 0.657480 H\n0.692059 0.073738 0.842520 H\n0.692059 0.426262 0.342520 H\n0.307941 0.926262 0.157480 H\n0.782148 0.675583 0.698585 H\n0.217852 0.175583 0.801415 H\n0.217852 0.324417 0.301415 H\n0.782148 0.824417 0.198585 H\n0.069972 0.632190 0.749290 H\n0.930028 0.132190 0.750710 H\n0.930028 0.367810 0.250710 H\n0.069972 0.867810 0.249290 H\n0.962917 0.427554 0.736689 H\n0.037083 0.927554 0.763311 H\n0.037083 0.572446 0.263311 H\n0.962917 0.072446 0.236689 H\n0.631002 0.484831 0.728858 H\n0.368998 0.984831 0.771142 H\n0.368998 0.515169 0.271142 H\n0.631002 0.015169 0.228858 H\n0.278966 0.145474 0.564033 Pb\n0.721034 0.645474 0.935967 Pb\n0.721034 0.854526 0.435967 Pb\n0.278966 0.354526 0.064033 Pb\n0.654761 0.355010 0.619695 C\n0.345239 0.855010 0.880305 C\n0.345239 0.644990 0.380305 C\n0.654761 0.144990 0.119695 C\n0.948907 0.523215 0.598169 C\n0.051093 0.023215 0.901831 C\n0.051093 0.476785 0.401831 C\n0.948907 0.976785 0.098169 C\n0.104615 0.607637 0.644736 C\n0.895385 0.107637 0.855264 C\n0.895385 0.392363 0.355264 C\n0.104615 0.892363 0.144736 C\n0.943928 0.610461 0.704876 C\n0.056072 0.110461 0.795124 C\n0.056072 0.389539 0.295124 C\n0.943928 0.889539 0.204876 C\n0.826700 0.487798 0.708325 C\n0.173300 0.987798 0.791675 C\n0.173300 0.512202 0.291675 C\n0.826700 0.012202 0.208325 C\n0.659343 0.311845 0.539125 S\n0.340657 0.811845 0.960875 S\n0.340657 0.688155 0.460875 S\n0.659343 0.188155 0.039125 S\n0.468177 0.279368 0.672230 S\n0.531823 0.779368 0.827770 S\n0.531823 0.720632 0.327770 S\n0.468177 0.220632 0.172230 S\n0.662754 0.942359 0.598946 I\n0.337246 0.442359 0.901054 I\n0.337246 0.057641 0.401054 I\n0.662754 0.557641 0.098946 I\n0.797784 0.447760 0.640302 N\n0.202216 0.947760 0.859698 N\n0.202216 0.552240 0.359698 N\n0.797784 0.052240 0.140302 N\n",
"nsites": 72,
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],
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"formula_full": "H32 Pb4 C20 S8 I4 N4",
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},
{
"id": "mp-1196463",
"created_at": "2022-09-04T14:42:12.404808Z",
"structure_string": "Ag4 H48 C16 S8 N20 O12\n1.0\n3.388346 9.819769 0.000000\n-3.388346 9.819769 0.000000\n0.000000 0.277248 18.929518\nAg H C S N O\n4 48 16 8 20 12\ndirect\n0.805010 0.194990 0.250000 Ag\n0.194990 0.805010 0.750000 Ag\n0.306850 0.693150 0.250000 Ag\n0.693150 0.306850 0.750000 Ag\n0.499425 0.181215 0.424547 H\n0.818785 0.500575 0.075453 H\n0.500575 0.818785 0.575453 H\n0.181215 0.499425 0.924547 H\n0.256111 0.498163 0.471932 H\n0.501837 0.743889 0.028068 H\n0.743889 0.501837 0.528068 H\n0.498163 0.256111 0.971932 H\n0.691921 0.095693 0.368304 H\n0.904307 0.308079 0.131696 H\n0.308079 0.904307 0.631696 H\n0.095693 0.691921 0.868304 H\n0.963959 0.696800 0.086686 H\n0.303200 0.036041 0.413314 H\n0.036041 0.303200 0.913314 H\n0.696800 0.963959 0.586686 H\n0.633135 0.964078 0.125271 H\n0.035922 0.366865 0.374729 H\n0.366865 0.035922 0.874729 H\n0.964078 0.633135 0.625271 H\n0.163602 0.617485 0.134571 H\n0.382515 0.836398 0.365429 H\n0.836398 0.382515 0.865429 H\n0.617485 0.163602 0.634571 H\n0.269998 0.757968 0.474080 H\n0.242032 0.730002 0.025920 H\n0.730002 0.242032 0.525920 H\n0.757968 0.269998 0.974080 H\n0.119458 0.838913 0.398281 H\n0.161087 0.880542 0.101719 H\n0.880542 0.161087 0.601719 H\n0.838913 0.119458 0.898281 H\n0.041981 0.838245 0.482845 H\n0.161755 0.958019 0.017155 H\n0.958019 0.161755 0.517155 H\n0.838245 0.041981 0.982845 H\n0.491363 0.223254 0.240845 H\n0.776746 0.508637 0.259155 H\n0.508637 0.776746 0.759155 H\n0.223254 0.491363 0.740845 H\n0.545620 0.022824 0.273973 H\n0.977176 0.454380 0.226027 H\n0.454380 0.977176 0.726027 H\n0.022824 0.545620 0.773973 H\n0.368047 0.184164 0.201870 H\n0.815836 0.631953 0.298130 H\n0.631953 0.815836 0.798130 H\n0.184164 0.368047 0.701870 H\n0.468289 0.398842 0.400786 C\n0.601158 0.531711 0.099214 C\n0.531711 0.601158 0.599214 C\n0.398842 0.468289 0.900786 C\n0.176448 0.756080 0.449211 C\n0.243920 0.823552 0.050789 C\n0.823552 0.243920 0.550789 C\n0.756080 0.176448 0.949211 C\n0.876750 0.839164 0.182426 C\n0.160836 0.123250 0.317574 C\n0.123250 0.160836 0.817574 C\n0.839164 0.876750 0.682426 C\n0.512256 0.105566 0.225809 C\n0.894434 0.487744 0.274191 C\n0.487744 0.894434 0.774191 C\n0.105566 0.512256 0.725809 C\n0.568161 0.452284 0.354654 S\n0.547716 0.431839 0.145346 S\n0.431839 0.547716 0.645346 S\n0.452284 0.568161 0.854654 S\n0.957715 0.840856 0.261376 S\n0.159144 0.042285 0.238624 S\n0.042285 0.159144 0.738624 S\n0.840856 0.957715 0.761376 S\n0.296219 0.544831 0.440353 N\n0.455169 0.703781 0.059647 N\n0.703781 0.455169 0.559647 N\n0.544831 0.296219 0.940353 N\n0.566364 0.207756 0.400376 N\n0.792244 0.433636 0.099624 N\n0.433636 0.792244 0.599624 N\n0.207756 0.566364 0.900376 N\n0.677346 0.961526 0.173773 N\n0.038474 0.322654 0.326227 N\n0.322654 0.038474 0.826227 N\n0.961526 0.677346 0.673773 N\n0.010950 0.713262 0.129192 N\n0.286738 0.989050 0.370808 N\n0.989050 0.286738 0.870808 N\n0.713262 0.010950 0.629192 N\n0.271656 0.237918 0.020567 N\n0.762082 0.728344 0.479433 N\n0.728344 0.762082 0.979433 N\n0.237918 0.271656 0.520567 N\n0.377919 0.247317 0.044907 O\n0.752683 0.622081 0.455093 O\n0.622081 0.752683 0.955093 O\n0.247317 0.377919 0.544907 O\n0.204160 0.300318 0.956742 O\n0.699682 0.795840 0.543258 O\n0.795840 0.699682 0.043258 O\n0.300318 0.204160 0.456742 O\n0.233869 0.169764 0.057486 O\n0.830236 0.766131 0.442514 O\n0.766131 0.830236 0.942514 O\n0.169764 0.233869 0.557486 O\n",
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{
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"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.879506 0.000000 0.000000\n3.413206 6.482563 0.000000\n0.281350 0.271433 7.929864\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.248938 0.819263 0.320431 Li\n0.751062 0.180737 0.679569 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.275105 0.244389 0.839622 P\n0.778197 0.241205 0.338006 P\n0.221803 0.758795 0.661994 P\n0.724895 0.755611 0.160378 P\n0.413052 0.602525 0.765100 O\n0.293068 0.911389 0.563086 O\n0.203727 0.086433 0.929796 O\n0.337806 0.338790 0.981030 O\n0.080481 0.396346 0.734837 O\n0.836154 0.334189 0.486573 O\n0.014634 0.895987 0.768349 O\n0.481375 0.118603 0.724355 O\n0.518625 0.881397 0.275645 O\n0.985366 0.104013 0.231651 O\n0.163846 0.665811 0.513427 O\n0.919519 0.603654 0.265163 O\n0.662194 0.661210 0.018970 O\n0.796273 0.913567 0.070204 O\n0.706932 0.088611 0.436914 O\n0.586948 0.397475 0.234900 O\n0.765678 0.262918 0.905823 F\n0.731126 0.738596 0.584198 F\n0.268874 0.261404 0.415802 F\n0.234322 0.737082 0.094177 F\n",
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},
{
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"spacegroup": 6
},
{
"id": "mp-977569",
"created_at": "2022-09-04T14:42:10.742011Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n2.566393 9.320962 0.000000\n-2.566393 9.320962 0.000000\n0.000000 2.180076 6.059433\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.305926 0.690140 0.739886 Na\n0.309860 0.694074 0.260114 Na\n0.789325 0.124263 0.540662 H\n0.701028 0.210982 0.050918 H\n0.641694 0.025746 0.901114 H\n0.082121 0.556953 0.450890 H\n0.636857 0.891082 0.343578 H\n0.967188 0.543649 0.107029 H\n0.456351 0.032812 0.892971 H\n0.108918 0.363143 0.656422 H\n0.443047 0.917879 0.549110 H\n0.974254 0.358306 0.098886 H\n0.789018 0.298972 0.949082 H\n0.875737 0.210675 0.459338 H\n0.365173 0.310222 0.666729 C\n0.689778 0.634827 0.333271 C\n0.493125 0.111380 0.835895 N\n0.162025 0.425841 0.591797 N\n0.574159 0.837975 0.408203 N\n0.888620 0.506875 0.164105 N\n0.960797 0.803116 0.113220 Cl\n0.196884 0.039203 0.886780 Cl\n0.624680 0.375320 0.000000 O\n0.957594 0.042406 0.500000 O\n0.431501 0.388557 0.582239 O\n0.611443 0.568499 0.417761 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.5638972102080384,
"density_atomic": 0.08968658032731569,
"volume": 289.89844305705145,
"volume_molar": 6.71465088536311,
"formula_full": "Na2 H12 C2 N4 Cl2 O4",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -145.99299030999998,
"energy_per_atom": -5.615115011923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.57299031,
"band_gap": 5.0096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.016000Z",
"spacegroup": 5
}
]
}