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{
"id": "mp-726800",
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"structure_string": "Mn4 Si4 Sn1 B2 H2 O18\n1.0\n6.280666 0.000760 3.207083\n1.896679 7.216660 0.005833\n-0.012904 0.001210 7.774642\nMn Si Sn B H O\n4 4 1 2 2 18\ndirect\n0.694323 0.711156 0.264129 Mn\n0.305693 0.288812 0.735895 Mn\n0.190094 0.722702 0.264661 Mn\n0.809831 0.277367 0.735328 Mn\n0.924995 0.674164 0.758610 Si\n0.075013 0.325831 0.241390 Si\n0.469206 0.676501 0.776474 Si\n0.530799 0.323500 0.223524 Si\n0.999998 0.000000 0.999996 Sn\n0.250583 0.876373 0.569654 B\n0.749418 0.123626 0.430345 B\n0.671422 0.954225 0.660089 H\n0.328581 0.045773 0.339911 H\n0.143016 0.043656 0.708727 O\n0.856990 0.956339 0.291274 O\n0.876937 0.779656 0.965276 O\n0.123069 0.220340 0.034725 O\n0.435133 0.750783 0.589564 O\n0.564875 0.249211 0.410437 O\n0.273645 0.804779 0.977911 O\n0.726361 0.195219 0.022085 O\n0.090751 0.770017 0.578513 O\n0.909254 0.229979 0.421486 O\n0.698629 0.730288 0.736154 O\n0.301375 0.269707 0.263841 O\n0.014137 0.451432 0.735590 O\n0.985865 0.548564 0.264410 O\n0.491092 0.457637 0.789951 O\n0.508909 0.542364 0.210049 O\n0.354371 0.913922 0.361844 O\n0.645633 0.086075 0.638155 O\n",
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},
{
"id": "mp-570775",
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"structure_string": "Ba4 Au4\n1.0\n5.035579 0.000000 0.000000\n0.000000 6.520755 0.000000\n0.000000 0.000000 8.478259\nBa Au\n4 4\ndirect\n0.250000 0.862378 0.683399 Ba\n0.250000 0.637622 0.183399 Ba\n0.750000 0.137622 0.316601 Ba\n0.750000 0.362378 0.816601 Ba\n0.250000 0.365704 0.537655 Au\n0.750000 0.865704 0.962345 Au\n0.250000 0.134296 0.037655 Au\n0.750000 0.634296 0.462345 Au\n",
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{
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"structure_string": "K4 V12 P16 O68\n1.0\n7.980873 0.000000 0.000000\n0.000000 10.133574 0.000000\n0.000000 0.000000 16.630495\nK V P O\n4 12 16 68\ndirect\n0.994746 0.550206 0.821152 K\n0.505254 0.449794 0.321152 K\n0.005254 0.050206 0.678848 K\n0.494746 0.949794 0.178848 K\n0.209233 0.748056 0.993576 V\n0.713419 0.815787 0.347774 V\n0.786581 0.184213 0.847774 V\n0.286581 0.315787 0.152226 V\n0.213419 0.684213 0.652226 V\n0.709233 0.751944 0.006424 V\n0.790767 0.248056 0.506424 V\n0.290767 0.251944 0.493576 V\n0.712475 0.682611 0.653210 V\n0.212475 0.817389 0.346790 V\n0.287525 0.182611 0.846790 V\n0.787525 0.317389 0.153210 V\n0.309165 0.367012 0.685569 P\n0.190835 0.632988 0.185569 P\n0.690835 0.867012 0.814431 P\n0.809165 0.132988 0.314431 P\n0.305233 0.934719 0.534414 P\n0.805233 0.565281 0.465586 P\n0.694767 0.434719 0.965586 P\n0.194767 0.065281 0.034414 P\n0.309445 0.866165 0.815504 P\n0.809445 0.633835 0.184496 P\n0.690555 0.366165 0.684496 P\n0.190555 0.133835 0.315504 P\n0.307867 0.433247 0.967049 P\n0.807867 0.066753 0.032951 P\n0.692133 0.933247 0.532951 P\n0.192133 0.566753 0.467049 P\n0.501710 0.401756 0.977151 O\n0.001710 0.098244 0.022849 O\n0.498290 0.901756 0.522849 O\n0.998290 0.598244 0.477151 O\n0.500512 0.380326 0.712652 O\n0.000512 0.119674 0.287348 O\n0.499488 0.880326 0.787348 O\n0.999488 0.619674 0.212652 O\n0.246494 0.870222 0.612292 O\n0.746494 0.629778 0.387708 O\n0.753506 0.370222 0.887708 O\n0.253506 0.129778 0.112292 O\n0.228438 0.756238 0.767248 O\n0.728438 0.743762 0.232752 O\n0.771562 0.256238 0.732752 O\n0.271562 0.243762 0.267248 O\n0.274248 0.612293 0.544317 O\n0.774248 0.887707 0.455683 O\n0.725752 0.112293 0.955683 O\n0.225752 0.387707 0.044317 O\n0.229937 0.500709 0.701174 O\n0.729937 0.999291 0.298826 O\n0.770063 0.000709 0.798826 O\n0.270063 0.499291 0.201174 O\n0.017720 0.742135 0.960460 O\n0.317502 0.829493 0.905943 O\n0.682498 0.329493 0.594057 O\n0.182498 0.170507 0.405943 O\n0.290763 0.583457 0.952713 O\n0.790763 0.916543 0.047287 O\n0.709237 0.083457 0.547287 O\n0.209237 0.416543 0.452713 O\n0.994514 0.318101 0.162176 O\n0.494514 0.181899 0.837824 O\n0.005486 0.818101 0.337824 O\n0.505486 0.681899 0.662176 O\n0.732168 0.243865 0.264878 O\n0.232168 0.256135 0.735122 O\n0.267832 0.743865 0.235122 O\n0.767832 0.756135 0.764878 O\n0.494254 0.316790 0.147934 O\n0.994254 0.183210 0.852066 O\n0.505746 0.816790 0.352066 O\n0.005746 0.683210 0.647934 O\n0.745458 0.134705 0.109140 O\n0.245458 0.365295 0.890860 O\n0.254542 0.634705 0.390860 O\n0.754542 0.865295 0.609140 O\n0.729778 0.498890 0.197769 O\n0.229778 0.001110 0.802231 O\n0.270222 0.998890 0.302231 O\n0.770222 0.501110 0.697769 O\n0.780960 0.388585 0.041034 O\n0.280960 0.111415 0.958966 O\n0.219040 0.888585 0.458966 O\n0.719040 0.611415 0.541034 O\n0.309055 0.330819 0.595436 O\n0.809055 0.169181 0.404564 O\n0.690945 0.830819 0.904564 O\n0.190945 0.669181 0.095436 O\n0.287691 0.085747 0.548044 O\n0.787691 0.414253 0.451956 O\n0.712309 0.585747 0.951956 O\n0.212309 0.914253 0.048044 O\n0.482280 0.257865 0.460460 O\n0.982280 0.242135 0.539540 O\n0.517720 0.757865 0.039540 O\n0.817502 0.670507 0.094057 O\n",
"nsites": 100,
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"elements": [
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],
"chemical_system": "K-O-P-V",
"density": 2.9028600732316923,
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"formula_full": "K4 V12 P16 O68",
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"spacegroup": 19
},
{
"id": "mp-735523",
"created_at": "2022-09-04T14:47:14.403103Z",
"structure_string": "Fe3 P1 H6 Pb1 S1 O14\n1.0\n6.075658 -3.692838 0.000000\n6.075658 3.692838 0.000000\n3.831118 0.000000 5.989424\nFe P H Pb S O\n3 1 6 1 1 14\ndirect\n0.007659 0.007659 0.498490 Fe\n0.498490 0.007659 0.007659 Fe\n0.007659 0.498490 0.007659 Fe\n0.314398 0.314398 0.314398 P\n0.693944 0.289532 0.693944 H\n0.693944 0.693944 0.289532 H\n0.289532 0.693944 0.693944 H\n0.313817 0.707183 0.313817 H\n0.313817 0.313817 0.707183 H\n0.707183 0.313817 0.313817 H\n0.998363 0.998363 0.998363 Pb\n0.692758 0.692758 0.692758 S\n0.606127 0.606127 0.606127 O\n0.404631 0.404631 0.404631 O\n0.832425 0.501569 0.832425 O\n0.832425 0.832425 0.501569 O\n0.501569 0.832425 0.832425 O\n0.167426 0.510964 0.167426 O\n0.167426 0.167426 0.510964 O\n0.510964 0.167426 0.167426 O\n0.745247 0.124119 0.745247 O\n0.745247 0.745247 0.124119 O\n0.124119 0.745247 0.745247 O\n0.260135 0.874862 0.260135 O\n0.260135 0.260135 0.874862 O\n0.874862 0.260135 0.260135 O\n",
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],
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"formula_full": "Fe3 P1 H6 Pb1 S1 O14",
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{
"id": "mp-552588",
"created_at": "2022-09-04T14:47:14.421005Z",
"structure_string": "Li2 Nb2 O6\n1.0\n4.877629 -2.634719 0.000000\n4.877629 2.634719 0.000000\n3.454449 0.000000 4.335872\nLi Nb O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.129630 0.370370 0.750000 O\n0.370370 0.750000 0.129630 O\n0.870370 0.629630 0.250000 O\n0.250000 0.870370 0.629630 O\n0.629630 0.250000 0.870370 O\n0.750000 0.129630 0.370370 O\n",
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{
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"created_at": "2022-09-04T14:48:29.485248Z",
"structure_string": "Ta4 Se8\n1.0\n1.737442 -3.009338 0.000000\n1.737442 3.009338 0.000000\n0.000000 0.000000 28.521580\nTa Se\n4 8\ndirect\n0.666667 0.333333 0.373935 Ta\n0.333333 0.666667 0.873935 Ta\n0.666667 0.333333 0.121408 Ta\n0.333333 0.666667 0.621408 Ta\n0.666667 0.333333 0.932776 Se\n0.333333 0.666667 0.432776 Se\n0.666667 0.333333 0.815071 Se\n0.333333 0.666667 0.315071 Se\n0.000000 0.000000 0.062563 Se\n0.000000 0.000000 0.562563 Se\n0.000000 0.000000 0.180248 Se\n0.000000 0.000000 0.680248 Se\n",
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{
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"structure_string": "Rb2 Zn2 B2 P4 O16\n1.0\n7.390409 -0.012785 -1.528404\n-2.636275 6.274124 -3.722696\n0.003198 0.009009 7.959802\nRb Zn B P O\n2 2 2 4 16\ndirect\n0.275003 0.661617 0.416920 Rb\n0.724997 0.338383 0.583080 Rb\n0.198429 0.294313 0.741083 Zn\n0.801571 0.705687 0.258917 Zn\n0.297733 0.073582 0.069314 B\n0.702267 0.926418 0.930686 B\n0.034753 0.109915 0.275396 P\n0.449688 0.778609 0.081421 P\n0.550312 0.221391 0.918579 P\n0.965247 0.890085 0.724604 P\n0.199806 0.185725 0.203389 O\n0.261907 0.580554 0.975683 O\n0.084405 0.296259 0.495715 O\n0.981432 0.101261 0.749634 O\n0.800194 0.814275 0.796611 O\n0.447135 0.245461 0.077770 O\n0.595788 0.015116 0.837277 O\n0.162025 0.904935 0.856495 O\n0.837975 0.095065 0.143505 O\n0.409292 0.184900 0.724405 O\n0.915595 0.703741 0.504285 O\n0.018568 0.898739 0.250366 O\n0.552865 0.754539 0.922230 O\n0.590708 0.815100 0.275595 O\n0.404212 0.984884 0.162723 O\n0.738093 0.419446 0.024317 O\n",
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{
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"structure_string": "Si8 Ni16 As8\n1.0\n5.136201 0.000000 0.000000\n0.000000 6.008896 0.000000\n0.000000 0.000000 13.888477\nSi Ni As\n8 16 8\ndirect\n0.819950 0.932524 0.057193 Si\n0.819950 0.432524 0.442807 Si\n0.319950 0.567476 0.057193 Si\n0.680050 0.932524 0.557193 Si\n0.180050 0.067476 0.942807 Si\n0.180050 0.567476 0.557193 Si\n0.680050 0.432524 0.942807 Si\n0.319950 0.067476 0.442807 Si\n0.015955 0.695326 0.165827 Ni\n0.484045 0.195326 0.834173 Ni\n0.515955 0.304674 0.334173 Ni\n0.990250 0.806822 0.443750 Ni\n0.015955 0.195326 0.334173 Ni\n0.515955 0.804674 0.165827 Ni\n0.484045 0.695326 0.665827 Ni\n0.984045 0.304674 0.834173 Ni\n0.009750 0.193178 0.556250 Ni\n0.990250 0.306822 0.056250 Ni\n0.490250 0.693178 0.443750 Ni\n0.509750 0.806822 0.943750 Ni\n0.490250 0.193178 0.056250 Ni\n0.009750 0.693178 0.943750 Ni\n0.509750 0.306822 0.556250 Ni\n0.984045 0.804674 0.665827 Ni\n0.683808 0.930095 0.316808 As\n0.183808 0.069905 0.183192 As\n0.816192 0.430095 0.683192 As\n0.316192 0.569905 0.816808 As\n0.316192 0.069905 0.683192 As\n0.816192 0.930095 0.816808 As\n0.183808 0.569905 0.316808 As\n0.683808 0.430095 0.183192 As\n",
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{
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