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{
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{
"id": "mp-1094530",
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{
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"structure_string": "Zr3 Al1 Fe8\n1.0\n8.165975 -2.460995 0.000000\n8.165975 2.460995 0.000000\n7.424300 0.000000 4.197548\nZr Al Fe\n3 1 8\ndirect\n0.624531 0.624531 0.624531 Zr\n0.003789 0.003789 0.003789 Zr\n0.496901 0.496901 0.496901 Zr\n0.125579 0.125579 0.125579 Al\n0.563859 0.063195 0.563859 Fe\n0.062434 0.558609 0.062434 Fe\n0.063195 0.563859 0.563859 Fe\n0.558609 0.062434 0.062434 Fe\n0.812303 0.812303 0.812303 Fe\n0.312507 0.312507 0.312507 Fe\n0.563859 0.563859 0.063195 Fe\n0.062434 0.062434 0.558609 Fe\n",
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"volume": 168.71140575749433,
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"formula_full": "Zr3 Al1 Fe8",
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},
{
"id": "mp-1225849",
"created_at": "2022-09-04T14:45:04.701881Z",
"structure_string": "Er6 Ga17 Pt5\n1.0\n4.241460 0.000000 0.000000\n-2.120730 -6.135888 4.927854\n2.120730 -6.157516 -14.813986\nEr Ga Pt\n6 17 5\ndirect\n0.249528 0.752088 0.253033 Er\n0.750472 0.247912 0.746967 Er\n0.410304 0.229457 0.408849 Er\n0.901904 0.708536 0.904728 Er\n0.098096 0.291464 0.095272 Er\n0.589696 0.770543 0.591151 Er\n0.174243 0.805641 0.457155 Ga\n0.678014 0.316322 0.960295 Ga\n0.321986 0.683678 0.039705 Ga\n0.825757 0.194359 0.542845 Ga\n0.460515 0.097708 0.176678 Ga\n0.957512 0.589568 0.674544 Ga\n0.042488 0.410432 0.325456 Ga\n0.539485 0.902292 0.823322 Ga\n0.737284 0.582413 0.107844 Ga\n0.230521 0.065177 0.604135 Ga\n0.769479 0.934823 0.395865 Ga\n0.262716 0.417587 0.892156 Ga\n0.606836 0.446323 0.232650 Ga\n0.103950 0.943067 0.735166 Ga\n0.896050 0.056933 0.264834 Ga\n0.393164 0.553677 0.767350 Ga\n0.500000 0.000000 0.000000 Ga\n0.904345 0.905678 0.096988 Pt\n0.395420 0.394540 0.603700 Pt\n0.604580 0.605460 0.396300 Pt\n0.095655 0.094322 0.903012 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 28,
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"elements": [
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"Pt"
],
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"volume": 514.2358776644028,
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"formula_full": "Er6 Ga17 Pt5",
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"energy": -128.89228077,
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"spacegroup": 12
},
{
"id": "mp-755225",
"created_at": "2022-09-04T14:45:04.722933Z",
"structure_string": "Li8 Zr1 O6\n1.0\n5.456006 -2.768689 0.000000\n5.456006 2.768689 0.000000\n4.051016 0.000000 4.585075\nLi Zr O\n8 1 6\ndirect\n0.505331 0.896654 0.233384 Li\n0.766616 0.494669 0.103346 Li\n0.103346 0.766616 0.494669 Li\n0.655105 0.655105 0.655105 Li\n0.344895 0.344895 0.344895 Li\n0.896654 0.233384 0.505331 Li\n0.233384 0.505331 0.896654 Li\n0.494669 0.103346 0.766616 Li\n0.000000 0.000000 0.000000 Zr\n0.387252 0.764432 0.092581 O\n0.907419 0.612748 0.235568 O\n0.235568 0.907419 0.612748 O\n0.764432 0.092581 0.387252 O\n0.092581 0.387252 0.764432 O\n0.612748 0.235568 0.907419 O\n",
"nsites": 15,
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"elements": [
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"Zr",
"O"
],
"chemical_system": "Li-O-Zr",
"density": 2.9099130980909576,
"density_atomic": 0.10828437766506793,
"volume": 138.5241373081182,
"volume_molar": 5.561412356847036,
"formula_full": "Li8 Zr1 O6",
"formula_reduced": "Li8ZrO6",
"formula_anonymous": "AB6C8",
"energy": -90.44959055,
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},
{
"id": "mp-1176754",
"created_at": "2022-09-04T14:45:03.233156Z",
"structure_string": "Li1 Cu5 P2 O8\n1.0\n6.195103 0.000000 0.000000\n0.000000 5.150496 0.000000\n0.000000 0.201489 5.688174\nLi Cu P O\n1 5 2 8\ndirect\n0.000000 0.505846 0.853542 Li\n0.739195 0.020851 0.630017 Cu\n0.703405 0.454468 0.352022 Cu\n0.500000 0.974528 0.271140 Cu\n0.296595 0.454468 0.352022 Cu\n0.260805 0.020851 0.630017 Cu\n0.000000 0.996107 0.147986 P\n0.500000 0.517019 0.824674 P\n0.000000 0.890153 0.895255 O\n0.000000 0.297073 0.149192 O\n0.802198 0.880216 0.291144 O\n0.712523 0.418987 0.703258 O\n0.500000 0.816832 0.826840 O\n0.500000 0.395988 0.078487 O\n0.287477 0.418987 0.703258 O\n0.197802 0.880216 0.291144 O\n",
"nsites": 16,
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"elements": [
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"P",
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],
"chemical_system": "Cu-Li-O-P",
"density": 4.708255289732964,
"density_atomic": 0.08815552256382485,
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"formula_full": "Li1 Cu5 P2 O8",
"formula_reduced": "LiCu5(PO4)2",
"formula_anonymous": "AB2C5D8",
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},
{
"id": "mp-1274885",
"created_at": "2022-09-04T14:45:05.853331Z",
"structure_string": "Na8 Co4 O12\n1.0\n-5.268674 -0.007840 0.045503\n-1.830289 0.006567 5.384994\n0.013633 9.050241 0.015504\nNa Co O\n8 4 12\ndirect\n0.999277 0.500865 0.500969 Na\n0.500867 0.498152 0.998543 Na\n0.998916 0.000973 0.998857 Na\n0.502958 0.999605 0.500849 Na\n0.000001 0.499615 0.157239 Na\n0.500011 0.500636 0.658611 Na\n0.998240 0.499873 0.844639 Na\n0.500353 0.499163 0.341508 Na\n0.498569 0.000658 0.170476 Co\n0.001703 0.997233 0.326700 Co\n0.007300 0.001258 0.665936 Co\n0.502620 0.001820 0.830795 Co\n0.189393 0.799160 0.495294 O\n0.684048 0.803662 0.001583 O\n0.819075 0.194346 0.498739 O\n0.310617 0.199508 0.002741 O\n0.247959 0.195307 0.308071 O\n0.739644 0.197313 0.810651 O\n0.254527 0.205293 0.694898 O\n0.747523 0.196134 0.192565 O\n0.739235 0.796930 0.696582 O\n0.252635 0.803501 0.190520 O\n0.754016 0.801868 0.307234 O\n0.250514 0.807127 0.805998 O\n",
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],
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"density": 3.967161895152165,
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{
"id": "mp-773580",
"created_at": "2022-09-04T14:45:03.236088Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.778233 0.000000 0.000000\n-4.861379 -8.491916 0.000000\n-0.053173 0.007886 -14.044387\nLi V P O\n10 6 16 58\ndirect\n0.906878 0.679244 0.444463 Li\n0.319091 0.227596 0.443372 Li\n0.334361 0.098248 0.939275 Li\n0.897051 0.230649 0.939747 Li\n0.226140 0.907053 0.561623 Li\n0.773659 0.086522 0.437241 Li\n0.092970 0.764096 0.059781 Li\n0.091098 0.320970 0.561517 Li\n0.232457 0.332635 0.056363 Li\n0.929669 0.942241 0.990574 Li\n0.436643 0.001532 0.748700 V\n0.569351 0.997512 0.246581 V\n0.001238 0.568454 0.250535 V\n0.998653 0.432674 0.752317 V\n0.572873 0.571244 0.752442 V\n0.438877 0.439916 0.247218 V\n0.776468 0.693394 0.156035 P\n0.911037 0.682035 0.661607 P\n0.319712 0.233298 0.658414 P\n0.663250 0.332508 0.872424 P\n0.666394 0.332117 0.368683 P\n0.315720 0.088527 0.158849 P\n0.233692 0.913701 0.341798 P\n0.913598 0.229227 0.158782 P\n0.090367 0.774933 0.843473 P\n0.769349 0.088719 0.654620 P\n0.693358 0.916261 0.837962 P\n0.331957 0.662487 0.631175 P\n0.331993 0.666272 0.129295 P\n0.687767 0.771202 0.342589 P\n0.092373 0.321303 0.341081 P\n0.230405 0.315749 0.842075 P\n0.765588 0.755172 0.429115 O\n0.743972 0.661178 0.664678 O\n0.016706 0.790621 0.933475 O\n0.916491 0.660567 0.161704 O\n0.617396 0.535021 0.170301 O\n0.670002 0.483089 0.823668 O\n0.478145 0.382880 0.677346 O\n0.229600 0.227425 0.930638 O\n0.335486 0.257221 0.160117 O\n0.814272 0.485980 0.331581 O\n0.901129 0.521583 0.679306 O\n0.515650 0.331218 0.320743 O\n0.658843 0.337749 0.978437 O\n0.651040 0.331703 0.474444 O\n0.509064 0.188911 0.832032 O\n0.911160 0.383187 0.171280 O\n0.809496 0.322829 0.835016 O\n0.335701 0.084041 0.657385 O\n0.208310 0.002798 0.251635 O\n0.244017 0.001805 0.431973 O\n0.226996 0.002138 0.070163 O\n0.473474 0.095750 0.172274 O\n0.672524 0.185739 0.330486 O\n0.260456 0.918245 0.835911 O\n0.620122 0.100602 0.678120 O\n0.917490 0.255336 0.661779 O\n0.001437 0.794429 0.751209 O\n0.999112 0.757953 0.571750 O\n0.003883 0.243907 0.430588 O\n0.085216 0.747838 0.342116 O\n0.383845 0.905340 0.322707 O\n0.745929 0.086231 0.164451 O\n0.329211 0.813243 0.667908 O\n0.539320 0.919426 0.832573 O\n0.801213 0.005957 0.919198 O\n0.758172 0.011500 0.561876 O\n0.789872 0.992187 0.740624 O\n0.665515 0.916212 0.340778 O\n0.187241 0.677255 0.168322 O\n0.090765 0.620001 0.831541 O\n0.482322 0.805783 0.171801 O\n0.323439 0.646806 0.023715 O\n0.332409 0.655085 0.525244 O\n0.477937 0.662626 0.680609 O\n0.103009 0.481327 0.322458 O\n0.183495 0.511170 0.671914 O\n0.662508 0.744254 0.835654 O\n0.794965 0.794290 0.250172 O\n0.784862 0.783836 0.070073 O\n0.525411 0.619150 0.320666 O\n0.322286 0.508282 0.174007 O\n0.384763 0.471988 0.829386 O\n0.084519 0.338731 0.842242 O\n0.997166 0.225259 0.069283 O\n0.003988 0.209659 0.250616 O\n0.259139 0.338396 0.340443 O\n0.240462 0.244605 0.568995 O\n0.207306 0.209571 0.748963 O\n",
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"density": 2.561037205308044,
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"formula_full": "Li10 V6 P16 O58",
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{
"id": "mp-1181675",
"created_at": "2022-09-04T14:45:02.288717Z",
"structure_string": "Cu16 Cl8 O24\n1.0\n5.763770 -6.328494 0.000000\n5.763770 6.328494 0.000000\n-1.184779 0.000000 8.477452\nCu Cl O\n16 8 24\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.999688 0.752903 0.251693 Cu\n0.251693 0.999688 0.752903 Cu\n0.752903 0.251693 0.999688 Cu\n0.000312 0.247097 0.748307 Cu\n0.748307 0.000312 0.247097 Cu\n0.247097 0.748307 0.000312 Cu\n0.245781 0.498815 0.252747 Cu\n0.252747 0.245781 0.498815 Cu\n0.498815 0.252747 0.245781 Cu\n0.754219 0.501185 0.747253 Cu\n0.747253 0.754219 0.501185 Cu\n0.501185 0.747253 0.754219 Cu\n0.809324 0.809324 0.809324 Cl\n0.190676 0.190676 0.190676 Cl\n0.312170 0.806642 0.310113 Cl\n0.310113 0.312170 0.806642 Cl\n0.806642 0.310113 0.312170 Cl\n0.687830 0.193358 0.689887 Cl\n0.689887 0.687830 0.193358 Cl\n0.193358 0.689887 0.687830 Cl\n0.224666 0.532076 0.035614 O\n0.035614 0.224666 0.532076 O\n0.532076 0.035614 0.224666 O\n0.775334 0.467924 0.964386 O\n0.964386 0.775334 0.467924 O\n0.467924 0.964386 0.775334 O\n0.031825 0.733847 0.036815 O\n0.036815 0.031825 0.733847 O\n0.733847 0.036815 0.031825 O\n0.968175 0.266153 0.963185 O\n0.963185 0.968175 0.266153 O\n0.266153 0.963185 0.968175 O\n0.032513 0.538832 0.239914 O\n0.239914 0.032513 0.538832 O\n0.538832 0.239914 0.032513 O\n0.967487 0.461168 0.760086 O\n0.760086 0.967487 0.461168 O\n0.461168 0.760086 0.967487 O\n0.731864 0.537383 0.532088 O\n0.532088 0.731864 0.537383 O\n0.537383 0.532088 0.731864 O\n0.268136 0.462617 0.467912 O\n0.467912 0.268136 0.462617 O\n0.462617 0.467912 0.268136 O\n",
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{
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{
"id": "mp-1105566",
"created_at": "2022-09-04T14:45:04.913591Z",
"structure_string": "K2 La2 Mn2 W2 O12\n1.0\n5.727395 0.000000 -0.047649\n0.000000 5.762253 0.000000\n0.003748 0.000000 8.263775\nK La Mn W O\n2 2 2 2 12\ndirect\n0.243106 0.757695 0.000738 K\n0.756894 0.257695 0.999262 K\n0.249290 0.807666 0.499934 La\n0.750710 0.307666 0.500066 La\n0.746239 0.775169 0.244066 Mn\n0.253761 0.275169 0.755934 Mn\n0.757545 0.769268 0.750344 W\n0.242455 0.269268 0.249656 W\n0.542318 0.027519 0.693224 O\n0.457682 0.527519 0.306776 O\n0.510781 0.059061 0.307471 O\n0.489219 0.559061 0.692529 O\n0.978750 0.472008 0.246034 O\n0.021250 0.972008 0.753966 O\n0.950043 0.493900 0.756917 O\n0.049957 0.993900 0.243083 O\n0.825746 0.746826 0.505480 O\n0.174254 0.246826 0.494520 O\n0.707370 0.774277 0.974629 O\n0.292630 0.274277 0.025371 O\n",
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{
"id": "mp-753099",
"created_at": "2022-09-04T14:45:04.930345Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.056347 0.000000 0.000000\n0.057723 5.339492 0.000000\n0.049734 0.030639 6.430105\nLi Co Si O\n3 2 2 8\ndirect\n0.496531 0.170213 0.994315 Li\n0.994722 0.818351 0.500424 Li\n0.006190 0.346332 0.241333 Li\n0.992610 0.824136 0.984430 Co\n0.499298 0.171309 0.497374 Co\n0.998299 0.322485 0.745744 Si\n0.489111 0.684915 0.247393 Si\n0.105140 0.185352 0.960272 O\n0.676471 0.266020 0.732998 O\n0.056292 0.618594 0.741739 O\n0.125559 0.188786 0.529253 O\n0.592203 0.839906 0.454799 O\n0.593607 0.386431 0.269111 O\n0.163615 0.686484 0.242648 O\n0.612291 0.824577 0.045314 O\n",
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"chemical_system": "Co-Li-O-Si",
"density": 3.0881794762865535,
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"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
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{
"id": "mp-1028015",
"created_at": "2022-09-04T14:45:05.360036Z",
"structure_string": "Y1 Mg14 Cr1\n1.0\n6.430234 -0.000000 0.000000\n-3.215117 5.568745 -0.000000\n-0.000000 0.000000 10.335704\nY Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.176293 0.838146 0.125000 Mg\n0.166271 0.833135 0.625000 Mg\n0.661854 0.323707 0.125000 Mg\n0.666865 0.333729 0.625000 Mg\n0.661854 0.838146 0.125000 Mg\n0.666865 0.833135 0.625000 Mg\n0.331587 0.168413 0.383174 Mg\n0.331587 0.168413 0.866826 Mg\n0.331587 0.663175 0.383174 Mg\n0.331587 0.663175 0.866826 Mg\n0.836825 0.168413 0.383174 Mg\n0.836825 0.168413 0.866826 Mg\n0.833333 0.666667 0.370430 Mg\n0.833333 0.666667 0.879570 Mg\n0.166667 0.333333 0.625000 Cr\n",
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"formula_full": "Y1 Mg14 Cr1",
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}