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{
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"structure_string": "Li12 Mn1 V3 P4 C4 O28\n1.0\n6.624613 0.000000 0.000000\n0.000000 8.503437 0.000000\n0.000000 0.871302 9.976222\nLi Mn V P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.902919 0.618428 Li\n0.000000 0.907127 0.118636 Li\n0.223604 0.721854 0.875539 Li\n0.776396 0.721854 0.875539 Li\n0.223369 0.724017 0.376402 Li\n0.776631 0.724017 0.376402 Li\n0.724743 0.277688 0.624000 Li\n0.275257 0.277688 0.624000 Li\n0.722700 0.277065 0.123308 Li\n0.277300 0.277065 0.123308 Li\n0.500000 0.095084 0.882371 Li\n0.500000 0.094644 0.382566 Li\n0.000000 0.339544 0.389760 Mn\n0.500000 0.669881 0.604033 V\n0.500000 0.670050 0.103578 V\n0.000000 0.329890 0.896899 V\n0.000000 0.587699 0.641106 P\n0.000000 0.591269 0.138118 P\n0.500000 0.411066 0.860010 P\n0.500000 0.410923 0.360354 P\n0.500000 0.964452 0.650609 C\n0.500000 0.964459 0.150397 C\n0.000000 0.035371 0.849631 C\n0.000000 0.032869 0.351040 C\n0.500000 0.924732 0.527901 O\n0.000000 0.889560 0.822549 O\n0.500000 0.924985 0.027711 O\n0.500000 0.851484 0.747357 O\n0.000000 0.886940 0.321660 O\n0.500000 0.851371 0.247129 O\n0.182414 0.690017 0.587887 O\n0.817586 0.690017 0.587887 O\n0.182936 0.692092 0.084820 O\n0.817064 0.692092 0.084820 O\n0.500000 0.577837 0.910436 O\n0.000000 0.569730 0.797979 O\n0.500000 0.577788 0.410623 O\n0.000000 0.575228 0.294881 O\n0.500000 0.430466 0.703369 O\n0.000000 0.420248 0.591415 O\n0.500000 0.430319 0.203599 O\n0.000000 0.421960 0.091682 O\n0.317517 0.308401 0.912930 O\n0.682483 0.308401 0.912930 O\n0.683261 0.308803 0.412814 O\n0.316739 0.308803 0.412814 O\n0.000000 0.148803 0.753108 O\n0.500000 0.110680 0.677620 O\n0.000000 0.145797 0.254022 O\n0.000000 0.075235 0.972445 O\n0.500000 0.110620 0.177571 O\n0.000000 0.069099 0.474006 O\n",
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"formula_full": "Li12 Mn1 V3 P4 C4 O28",
"formula_reduced": "Li12MnV3P4(CO7)4",
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"spacegroup": 6
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{
"id": "mp-849463",
"created_at": "2022-09-04T14:39:38.987167Z",
"structure_string": "Li11 Fe4 O12\n1.0\n3.496379 0.000000 0.000000\n0.000000 8.997396 0.000000\n0.000000 0.115436 9.064940\nLi Fe O\n11 4 12\ndirect\n0.500000 0.887816 0.686187 Li\n0.000000 0.856299 0.399125 Li\n0.500000 0.681579 0.891131 Li\n0.500000 0.668993 0.329482 Li\n0.000000 0.599206 0.140927 Li\n0.000000 0.399633 0.852189 Li\n0.500000 0.357579 0.098153 Li\n0.500000 0.326708 0.669611 Li\n0.000000 0.170085 0.174664 Li\n0.000000 0.128709 0.602651 Li\n0.500000 0.096431 0.359668 Li\n0.500000 0.886732 0.113444 Fe\n0.000000 0.383795 0.387705 Fe\n0.000000 0.615946 0.614457 Fe\n0.500000 0.112580 0.889816 Fe\n0.500000 0.887985 0.314960 O\n0.500000 0.904972 0.907614 O\n0.000000 0.814139 0.603704 O\n0.500000 0.683520 0.109545 O\n0.000000 0.598535 0.399045 O\n0.000000 0.606154 0.810685 O\n0.000000 0.398773 0.600201 O\n0.000000 0.388487 0.184252 O\n0.500000 0.315840 0.889567 O\n0.000000 0.178517 0.393715 O\n0.500000 0.107311 0.688497 O\n0.500000 0.102291 0.103563 O\n",
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"elements": [
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"formula_full": "Li11 Fe4 O12",
"formula_reduced": "Li11(FeO3)4",
"formula_anonymous": "A4B11C12",
"energy": -164.71197336,
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{
"id": "mp-1239223",
"created_at": "2022-09-04T14:39:39.449349Z",
"structure_string": "Ta1 Cr3 Cu2 S8\n1.0\n3.440366 0.000000 0.000000\n0.000000 5.910938 0.000000\n0.000000 0.053091 11.475506\nTa Cr Cu S\n1 3 2 8\ndirect\n0.500000 0.528277 0.253685 Ta\n0.000000 0.017595 0.760332 Cr\n0.000000 0.968919 0.245863 Cr\n0.500000 0.486795 0.739567 Cr\n0.500000 0.504072 0.993933 Cu\n0.000000 0.008575 0.506249 Cu\n0.500000 0.174382 0.872208 S\n0.500000 0.836795 0.117362 S\n0.000000 0.665881 0.387352 S\n0.000000 0.332022 0.626998 S\n0.000000 0.662115 0.861054 S\n0.000000 0.321762 0.133836 S\n0.500000 0.150051 0.361334 S\n0.500000 0.842759 0.640227 S\n",
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"elements": [
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"density": 5.127187828118735,
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"volume": 233.36348157476166,
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"formula_full": "Ta1 Cr3 Cu2 S8",
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},
{
"id": "mp-1228611",
"created_at": "2022-09-04T14:39:39.135185Z",
"structure_string": "Al4 Pb2 Se8\n1.0\n-3.157128 -5.440524 0.000000\n-3.190088 5.459976 0.000000\n0.000000 0.000000 -11.044589\nAl Pb Se\n4 2 8\ndirect\n0.221649 0.950863 0.500000 Al\n0.774022 0.233542 0.500000 Al\n0.763666 0.242936 0.000000 Al\n0.237666 0.760521 0.000000 Al\n0.500573 0.495596 0.249758 Pb\n0.500573 0.495596 0.750242 Pb\n0.808347 0.634795 0.500000 Se\n0.185881 0.317963 0.500000 Se\n0.350181 0.186846 0.000000 Se\n0.650871 0.818152 0.000000 Se\n0.000352 0.501881 0.166826 Se\n0.498434 0.015214 0.333780 Se\n0.000352 0.501881 0.833174 Se\n0.498434 0.015214 0.666220 Se\n",
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],
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"volume": 382.072021523115,
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"formula_full": "Al4 Pb2 Se8",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-1272341",
"created_at": "2022-09-04T14:39:39.187301Z",
"structure_string": "Co4 P4 H24 N4 O20\n1.0\n5.675900 -0.000080 0.000108\n-0.000162 8.941652 0.001673\n0.000208 0.002400 9.614286\nCo P H N O\n4 4 24 4 20\ndirect\n0.499979 0.020294 0.764494 Co\n0.999999 0.975730 0.510676 Co\n0.499993 0.024742 0.259822 Co\n0.000011 0.979558 0.013481 Co\n0.499985 0.806389 0.045425 P\n0.500028 0.809129 0.545579 P\n0.999968 0.191943 0.295801 P\n0.999957 0.192466 0.795374 P\n0.500000 0.542890 0.416513 H\n0.500032 0.541412 0.915806 H\n0.999956 0.457769 0.165765 H\n0.000085 0.458266 0.666634 H\n0.499976 0.546507 0.236569 H\n0.500089 0.547114 0.736182 H\n0.999999 0.453073 0.486913 H\n0.000025 0.453428 0.986035 H\n0.650368 0.411522 0.323424 H\n0.650164 0.410954 0.821621 H\n0.349612 0.411517 0.323441 H\n0.349618 0.411103 0.821596 H\n0.849755 0.588819 0.072304 H\n0.849602 0.588892 0.572551 H\n0.150272 0.588794 0.072325 H\n0.150390 0.588925 0.572509 H\n0.638512 0.187986 0.046346 H\n0.638572 0.186900 0.552017 H\n0.361448 0.188003 0.046455 H\n0.361356 0.186887 0.551947 H\n0.861326 0.812734 0.297576 H\n0.861694 0.812250 0.800693 H\n0.138658 0.812782 0.297502 H\n0.138626 0.812216 0.800810 H\n0.499991 0.477153 0.325167 N\n0.499997 0.476713 0.823993 N\n0.999990 0.523097 0.074344 N\n0.000012 0.523281 0.574793 N\n0.500089 0.837756 0.388665 O\n0.499995 0.833352 0.888100 O\n0.999945 0.165140 0.138381 O\n0.999897 0.163908 0.638630 O\n0.499900 0.634849 0.073474 O\n0.500016 0.637262 0.572896 O\n0.999991 0.363411 0.323783 O\n0.000396 0.364282 0.822966 O\n0.500034 0.200978 0.107451 O\n0.499914 0.201874 0.612347 O\n0.000038 0.799062 0.358306 O\n0.000077 0.797972 0.861428 O\n0.718710 0.881497 0.118190 O\n0.718889 0.883647 0.619338 O\n0.281413 0.881600 0.118277 O\n0.281147 0.883657 0.619302 O\n0.781052 0.116879 0.368834 O\n0.781341 0.117604 0.868990 O\n0.218865 0.116868 0.368833 O\n0.218251 0.117166 0.868950 O\n",
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"formula_full": "Co4 P4 H24 N4 O20",
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{
"id": "mp-1235085",
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"structure_string": "Li1 Sm4 Tm4 O12\n1.0\n6.162281 0.000000 -0.084934\n0.000000 8.315758 0.000000\n-0.068773 0.000000 5.685983\nLi Sm Tm O\n1 4 4 12\ndirect\n0.722694 0.250000 0.051414 Li\n0.109403 0.250000 0.968730 Sm\n0.424129 0.750000 0.455979 Sm\n0.545281 0.250000 0.526056 Sm\n0.968507 0.750000 0.993787 Sm\n0.977235 0.004759 0.490508 Tm\n0.977235 0.495241 0.490508 Tm\n0.491831 0.970927 0.985847 Tm\n0.491831 0.529073 0.985847 Tm\n0.066294 0.750000 0.615025 O\n0.170014 0.550148 0.175844 O\n0.170014 0.949852 0.175844 O\n0.291446 0.424736 0.689499 O\n0.291446 0.075264 0.689499 O\n0.446394 0.250000 0.131782 O\n0.612285 0.750000 0.817621 O\n0.665129 0.941644 0.321178 O\n0.665129 0.558356 0.321178 O\n0.797149 0.082555 0.816316 O\n0.797149 0.417445 0.816316 O\n0.913154 0.250000 0.335388 O\n",
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{
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"structure_string": "Ba10 As4 S4 O24\n1.0\n7.849539 0.000000 0.000000\n0.000000 10.701013 0.000000\n0.000000 5.338727 9.279347\nBa As S O\n10 4 4 24\ndirect\n0.000000 0.006376 0.228795 Ba\n0.000000 0.233106 0.769693 Ba\n0.000000 0.755480 0.015503 Ba\n0.500000 0.989181 0.771715 Ba\n0.500000 0.771985 0.236111 Ba\n0.500000 0.234600 0.998990 Ba\n0.750379 0.333404 0.325817 Ba\n0.250604 0.662722 0.666204 Ba\n0.749396 0.662722 0.666204 Ba\n0.249621 0.333404 0.325817 Ba\n0.000000 0.618795 0.415498 As\n0.000000 0.416995 0.963677 As\n0.500000 0.033789 0.382740 As\n0.500000 0.585611 0.034458 As\n0.749854 0.001865 0.992233 S\n0.250146 0.001865 0.992233 S\n0.000000 0.964054 0.620665 S\n0.500000 0.379044 0.583541 S\n0.155492 0.918564 0.713168 O\n0.177277 0.728591 0.365425 O\n0.178032 0.365153 0.906393 O\n0.678057 0.091416 0.273791 O\n0.655355 0.286161 0.631128 O\n0.677439 0.635046 0.094210 O\n0.321943 0.091416 0.273791 O\n0.344645 0.286161 0.631128 O\n0.322561 0.635046 0.094210 O\n0.844508 0.918564 0.713168 O\n0.822723 0.728591 0.365425 O\n0.821968 0.365153 0.906393 O\n0.000000 0.124505 0.523483 O\n0.000000 0.505551 0.343832 O\n0.000000 0.341868 0.148770 O\n0.500000 0.848903 0.494171 O\n0.500000 0.476731 0.646482 O\n0.500000 0.660710 0.849031 O\n0.000000 0.523094 0.602265 O\n0.000000 0.604000 0.873183 O\n0.000000 0.889337 0.533280 O\n0.500000 0.466670 0.422051 O\n0.500000 0.398842 0.126143 O\n0.500000 0.124929 0.479185 O\n",
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{
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"structure_string": "Li4 Cu3 Bi1 P4 O16\n1.0\n4.820178 0.112574 0.000000\n0.251524 10.507775 0.000000\n0.000000 0.000000 6.251566\nLi Cu Bi P O\n4 3 1 4 16\ndirect\n0.010458 0.981228 0.992952 Li\n0.010458 0.981228 0.507048 Li\n0.497730 0.521311 0.507212 Li\n0.497730 0.521311 0.992788 Li\n0.001997 0.723345 0.750000 Cu\n0.450424 0.205678 0.750000 Cu\n0.557818 0.781953 0.250000 Cu\n0.984074 0.286750 0.250000 Bi\n0.092879 0.608724 0.250000 P\n0.433900 0.074941 0.250000 P\n0.584520 0.908657 0.750000 P\n0.888394 0.411016 0.750000 P\n0.231219 0.467531 0.250000 O\n0.211468 0.670034 0.045164 O\n0.211468 0.670034 0.454836 O\n0.204786 0.387621 0.750000 O\n0.267384 0.912145 0.750000 O\n0.302117 0.149784 0.052853 O\n0.302117 0.149784 0.447147 O\n0.313997 0.940789 0.250000 O\n0.705264 0.044584 0.750000 O\n0.723079 0.835841 0.553189 O\n0.723079 0.835841 0.946811 O\n0.752961 0.074222 0.250000 O\n0.770804 0.606059 0.250000 O\n0.745324 0.349014 0.551768 O\n0.745324 0.349014 0.948232 O\n0.779227 0.551557 0.750000 O\n",
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