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{
"id": "mp-1188531",
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"structure_string": "Zr10 Cu2 Pb6\n1.0\n4.401675 -7.623924 0.000000\n4.401675 7.623924 0.000000\n0.000000 0.000000 5.943100\nZr Cu Pb\n10 2 6\ndirect\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.741405 0.741405 0.250000 Zr\n0.258595 0.000000 0.250000 Zr\n0.000000 0.258595 0.250000 Zr\n0.258595 0.258595 0.750000 Zr\n0.741405 0.000000 0.750000 Zr\n0.000000 0.741405 0.750000 Zr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.386791 0.386791 0.250000 Pb\n0.613209 0.000000 0.250000 Pb\n0.000000 0.613209 0.250000 Pb\n0.613209 0.613209 0.750000 Pb\n0.386791 0.000000 0.750000 Pb\n0.000000 0.386791 0.750000 Pb\n",
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{
"id": "mp-1838903",
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"structure_string": "Ba2 Ca3 Tl2 Cr4 O12\n1.0\n3.940392 0.000000 -0.362843\n-0.033411 3.940250 -0.362843\n0.073954 0.074584 22.380403\nBa Ca Tl Cr O\n2 3 2 4 12\ndirect\n0.160818 0.160818 0.321634 Ba\n0.839182 0.839182 0.678366 Ba\n0.077089 0.077089 0.154177 Ca\n0.922911 0.922911 0.845823 Ca\n0.000000 0.000000 0.000000 Ca\n0.724170 0.724170 0.448339 Tl\n0.275830 0.275830 0.551661 Tl\n0.537767 0.537767 0.075534 Cr\n0.384614 0.384614 0.769227 Cr\n0.615386 0.615386 0.230773 Cr\n0.462233 0.462233 0.924466 Cr\n0.392828 0.892828 0.785656 O\n0.535321 0.035321 0.070643 O\n0.221652 0.221652 0.443304 O\n0.964679 0.464679 0.929357 O\n0.778348 0.778348 0.556696 O\n0.107172 0.607172 0.214344 O\n0.607172 0.107172 0.214344 O\n0.341352 0.341352 0.682705 O\n0.892828 0.392828 0.785656 O\n0.035321 0.535321 0.070643 O\n0.464679 0.964679 0.929357 O\n0.658648 0.658648 0.317295 O\n",
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"formula_full": "Ba2 Ca3 Tl2 Cr4 O12",
"formula_reduced": "Ba2Ca3Tl2Cr4O12",
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},
{
"id": "mp-1029959",
"created_at": "2022-09-04T14:39:09.508779Z",
"structure_string": "Ca8 Mn4 N12\n1.0\n2.728508 -5.248049 0.000000\n2.728508 5.248049 0.000000\n0.000000 0.000000 11.625381\nCa Mn N\n8 4 12\ndirect\n0.448670 0.551330 0.355580 Ca\n0.551330 0.448670 0.644420 Ca\n0.051330 0.948670 0.855580 Ca\n0.948670 0.051330 0.144420 Ca\n0.139389 0.860611 0.422991 Ca\n0.860611 0.139389 0.577009 Ca\n0.360611 0.639389 0.922991 Ca\n0.639389 0.360611 0.077009 Ca\n0.254138 0.745862 0.160861 Mn\n0.745862 0.254138 0.839139 Mn\n0.245862 0.754138 0.660861 Mn\n0.754138 0.245862 0.339139 Mn\n0.156577 0.843423 0.038733 N\n0.843423 0.156577 0.961267 N\n0.343423 0.656577 0.538733 N\n0.656577 0.343423 0.461267 N\n0.420532 0.579468 0.134440 N\n0.579468 0.420532 0.865560 N\n0.079468 0.920532 0.634440 N\n0.920532 0.079468 0.365560 N\n0.963610 0.536390 0.250000 N\n0.536390 0.963610 0.750000 N\n0.036390 0.463610 0.750000 N\n0.463610 0.036390 0.250000 N\n",
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"elements": [
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],
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"volume": 332.93565192062385,
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"formula_full": "Ca8 Mn4 N12",
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{
"id": "mp-567437",
"created_at": "2022-09-04T14:39:09.514759Z",
"structure_string": "Pd4 Se32 Cl8\n1.0\n9.215110 0.000000 0.000000\n0.000000 10.260848 0.000000\n0.000000 0.000000 14.468399\nPd Se Cl\n4 32 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.305175 0.030963 0.886592 Se\n0.130224 0.153732 0.972901 Se\n0.923209 0.622922 0.622476 Se\n0.194825 0.530963 0.113408 Se\n0.576791 0.122922 0.377524 Se\n0.869776 0.846268 0.027099 Se\n0.369776 0.653732 0.027099 Se\n0.694825 0.969037 0.113408 Se\n0.087774 0.194249 0.282353 Se\n0.194825 0.030963 0.386592 Se\n0.923209 0.122922 0.877524 Se\n0.305175 0.530963 0.613408 Se\n0.912226 0.805751 0.717647 Se\n0.630224 0.346268 0.972901 Se\n0.412226 0.194249 0.782353 Se\n0.869776 0.346268 0.472901 Se\n0.805175 0.969037 0.613408 Se\n0.412226 0.694249 0.717647 Se\n0.912226 0.305751 0.782353 Se\n0.076791 0.377078 0.377524 Se\n0.423209 0.877078 0.622476 Se\n0.576791 0.622922 0.122476 Se\n0.694825 0.469037 0.386592 Se\n0.587774 0.305751 0.282353 Se\n0.423209 0.377078 0.877524 Se\n0.087774 0.694249 0.217647 Se\n0.076791 0.877078 0.122476 Se\n0.369776 0.153732 0.472901 Se\n0.130224 0.653732 0.527099 Se\n0.805175 0.469037 0.886592 Se\n0.630224 0.846268 0.527099 Se\n0.587774 0.805751 0.217647 Se\n0.908775 0.344521 0.102487 Cl\n0.908775 0.844521 0.397513 Cl\n0.091225 0.155479 0.602487 Cl\n0.408775 0.155479 0.102487 Cl\n0.591225 0.344521 0.602487 Cl\n0.091225 0.655479 0.897513 Cl\n0.408775 0.655479 0.397513 Cl\n0.591225 0.844521 0.897513 Cl\n",
"nsites": 44,
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"elements": [
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],
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"volume": 1368.0571960984971,
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"formula_full": "Pd4 Se32 Cl8",
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"spacegroup": 61
},
{
"id": "mp-1192907",
"created_at": "2022-09-04T14:39:09.604898Z",
"structure_string": "Cr6 P4 O16\n1.0\n-4.807103 0.000000 0.535823\n0.235537 0.000000 -7.995979\n0.000000 -10.782286 0.000000\nCr P O\n6 4 16\ndirect\n0.479158 0.455342 0.818219 Cr\n0.979158 0.955342 0.681781 Cr\n0.520842 0.544658 0.181781 Cr\n0.020842 0.044658 0.318219 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.055608 0.587914 0.681361 P\n0.555608 0.087914 0.818639 P\n0.944392 0.412086 0.318639 P\n0.444392 0.912086 0.181361 P\n0.724452 0.558871 0.672928 O\n0.224452 0.058871 0.827072 O\n0.275548 0.441129 0.327072 O\n0.775548 0.941129 0.172928 O\n0.171682 0.442930 0.612352 O\n0.671682 0.942930 0.887648 O\n0.828318 0.557070 0.387648 O\n0.328318 0.057070 0.112352 O\n0.162745 0.761929 0.622375 O\n0.662745 0.261929 0.877625 O\n0.837255 0.238071 0.377625 O\n0.337255 0.738071 0.122375 O\n0.147723 0.583867 0.819278 O\n0.647723 0.083867 0.680722 O\n0.852277 0.416133 0.180722 O\n0.352277 0.916133 0.319278 O\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Cr6 P4 O16",
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"energy": -218.34607164,
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},
{
"id": "mp-776211",
"created_at": "2022-09-04T14:39:09.519090Z",
"structure_string": "Cr12 Ni8 O48\n1.0\n8.680918 -0.010204 0.000000\n-0.178064 12.312639 0.000000\n0.000000 0.000000 9.036621\nCr Ni O\n12 8 48\ndirect\n0.034915 0.489376 0.253933 Cr\n0.108670 0.848382 0.378457 Cr\n0.108484 0.141102 0.111569 Cr\n0.391330 0.651618 0.878457 Cr\n0.391516 0.358898 0.611569 Cr\n0.465085 0.010624 0.753933 Cr\n0.534914 0.989376 0.246067 Cr\n0.608484 0.641102 0.388431 Cr\n0.608670 0.348382 0.121543 Cr\n0.891516 0.858898 0.888431 Cr\n0.891330 0.151618 0.621543 Cr\n0.965086 0.510624 0.746067 Cr\n0.253161 0.885881 0.028378 Ni\n0.246839 0.614119 0.528378 Ni\n0.252578 0.381262 0.970660 Ni\n0.247422 0.118738 0.470660 Ni\n0.752578 0.881262 0.529340 Ni\n0.747422 0.618738 0.029340 Ni\n0.753161 0.385881 0.471622 Ni\n0.746839 0.114119 0.971622 Ni\n0.070252 0.449354 0.870821 O\n0.076724 0.901111 0.885628 O\n0.067818 0.612539 0.663717 O\n0.068492 0.189629 0.576638 O\n0.093464 0.585799 0.372573 O\n0.120110 0.839585 0.191641 O\n0.139028 0.975286 0.430197 O\n0.128220 0.243251 0.994744 O\n0.158455 0.179142 0.280015 O\n0.184548 0.432147 0.174719 O\n0.236310 0.771055 0.467129 O\n0.263690 0.728945 0.967129 O\n0.229309 0.042408 0.058982 O\n0.270691 0.457592 0.558982 O\n0.315452 0.067853 0.674719 O\n0.341545 0.320858 0.780015 O\n0.360972 0.524714 0.930197 O\n0.371780 0.256749 0.494744 O\n0.379890 0.660415 0.691641 O\n0.406536 0.914201 0.872573 O\n0.432182 0.887461 0.163717 O\n0.423276 0.598889 0.385628 O\n0.431508 0.310371 0.076638 O\n0.429748 0.050646 0.370821 O\n0.570252 0.949354 0.629179 O\n0.568492 0.689629 0.923362 O\n0.576723 0.401111 0.614372 O\n0.567818 0.112539 0.836283 O\n0.593464 0.085799 0.127427 O\n0.620110 0.339585 0.308359 O\n0.628220 0.743251 0.505256 O\n0.639028 0.475286 0.069803 O\n0.658455 0.679142 0.219985 O\n0.684548 0.932147 0.325281 O\n0.729309 0.542408 0.441018 O\n0.770691 0.957592 0.941018 O\n0.736310 0.271055 0.032871 O\n0.763690 0.228945 0.532871 O\n0.815452 0.567853 0.825281 O\n0.841545 0.820858 0.719985 O\n0.871780 0.756749 0.005256 O\n0.860972 0.024714 0.569803 O\n0.879890 0.160415 0.808359 O\n0.906536 0.414201 0.627427 O\n0.931508 0.810371 0.423362 O\n0.932182 0.387461 0.336283 O\n0.923277 0.098889 0.114372 O\n0.929748 0.550646 0.129179 O\n",
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"formula_full": "Cr12 Ni8 O48",
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},
{
"id": "mp-761276",
"created_at": "2022-09-04T14:39:09.523362Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n2.070373 4.609349 0.000000\n-2.070373 4.609349 0.000000\n0.000000 0.925188 6.306757\nLi Ni O F\n4 3 6 1\ndirect\n0.424933 0.424933 0.711498 Li\n0.719671 0.719671 0.857259 Li\n0.280329 0.280329 0.142741 Li\n0.575067 0.575067 0.288502 Li\n0.143014 0.143014 0.574139 Ni\n0.000000 0.000000 0.000000 Ni\n0.856986 0.856986 0.425861 Ni\n0.192856 0.192856 0.864115 O\n0.657782 0.657782 0.560754 O\n0.944387 0.944387 0.717193 O\n0.807144 0.807144 0.135885 O\n0.342218 0.342218 0.439246 O\n0.055613 0.055613 0.282807 O\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "Li4 Ni3 O6 F1",
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{
"id": "mp-758919",
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"structure_string": "Li4 Fe4 P4 O20\n1.0\n2.659982 6.653261 0.000000\n-2.659982 6.653261 0.000000\n0.000000 3.938286 9.959117\nLi Fe P O\n4 4 4 20\ndirect\n0.989777 0.010223 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.010223 0.989777 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.618734 0.629428 0.815960 P\n0.629428 0.618734 0.315960 P\n0.381266 0.370572 0.184040 P\n0.370572 0.381266 0.684040 P\n0.310328 0.317639 0.836582 O\n0.689801 0.711918 0.896315 O\n0.162705 0.092023 0.041762 O\n0.309018 0.791161 0.852605 O\n0.802488 0.316764 0.853317 O\n0.837295 0.907977 0.958238 O\n0.689672 0.682361 0.163418 O\n0.310199 0.288082 0.103685 O\n0.791161 0.309018 0.352605 O\n0.316764 0.802488 0.353317 O\n0.690982 0.208839 0.147395 O\n0.197512 0.683236 0.146683 O\n0.317639 0.310328 0.336582 O\n0.711918 0.689801 0.396315 O\n0.092023 0.162705 0.541762 O\n0.208839 0.690982 0.647395 O\n0.683236 0.197512 0.646683 O\n0.907977 0.837295 0.458238 O\n0.288082 0.310199 0.603685 O\n0.682361 0.689672 0.663418 O\n",
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"formula_full": "Li4 Fe4 P4 O20",
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},
{
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{
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},
{
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"structure_string": "Sr3 Ca1 Sn16\n1.0\n-2.379727 7.063954 8.697994\n2.379727 -7.063954 8.697994\n2.379727 7.063954 -8.697994\nSr Ca Sn\n3 1 16\ndirect\n0.111894 0.611894 0.500000 Sr\n0.137614 0.387905 0.749709 Sr\n0.638196 0.387905 0.250291 Sr\n0.612108 0.612108 0.000000 Ca\n0.909995 0.409995 0.500000 Sn\n0.411540 0.411540 0.000000 Sn\n0.838727 0.590104 0.248623 Sn\n0.341482 0.590104 0.751377 Sn\n0.907086 0.802988 0.104098 Sn\n0.408794 0.804101 0.604693 Sn\n0.838350 0.194877 0.643473 Sn\n0.341760 0.195954 0.145806 Sn\n0.698889 0.802988 0.895902 Sn\n0.199408 0.804101 0.395307 Sn\n0.050148 0.195954 0.854194 Sn\n0.551405 0.194877 0.356527 Sn\n0.624738 0.001346 0.623392 Sn\n0.124806 0.999956 0.124850 Sn\n0.875106 0.999956 0.875150 Sn\n0.377955 0.001346 0.376608 Sn\n",
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{
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"structure_string": "Li8 Ti4 Mn10 O24\n1.0\n9.073051 0.000000 0.000000\n0.000000 5.294156 0.000000\n0.000000 1.574474 9.941233\nLi Ti Mn O\n8 4 10 24\ndirect\n0.907359 0.007214 0.741687 Li\n0.910975 0.492213 0.259146 Li\n0.585479 0.752645 0.501782 Li\n0.589679 0.501741 0.259355 Li\n0.407359 0.992786 0.258313 Li\n0.410975 0.507787 0.740854 Li\n0.085479 0.247355 0.498218 Li\n0.089679 0.498259 0.740645 Li\n0.757257 0.241295 0.504838 Ti\n0.753276 0.758330 0.993399 Ti\n0.253276 0.241670 0.006601 Ti\n0.257257 0.758705 0.495162 Ti\n0.921778 0.250079 0.005188 Mn\n0.926403 0.750674 0.494694 Mn\n0.746991 0.989858 0.256678 Mn\n0.579953 0.245852 0.998410 Mn\n0.737504 0.517726 0.739576 Mn\n0.426403 0.249326 0.505306 Mn\n0.421778 0.749921 0.994812 Mn\n0.246991 0.010142 0.743322 Mn\n0.237504 0.482274 0.260424 Mn\n0.079953 0.754148 0.001590 Mn\n0.895202 0.142654 0.381105 O\n0.897445 0.854366 0.116767 O\n0.769484 0.887341 0.604663 O\n0.760392 0.102867 0.892977 O\n0.900073 0.635464 0.878337 O\n0.898036 0.363888 0.624655 O\n0.588187 0.143164 0.386543 O\n0.762445 0.614873 0.386653 O\n0.590228 0.857370 0.117019 O\n0.752584 0.387958 0.113581 O\n0.590359 0.625709 0.885822 O\n0.587955 0.379195 0.607799 O\n0.397445 0.145634 0.883233 O\n0.395202 0.857346 0.618895 O\n0.269484 0.112659 0.395337 O\n0.398036 0.636112 0.375345 O\n0.260392 0.897133 0.107023 O\n0.400073 0.364536 0.121663 O\n0.090228 0.142630 0.882981 O\n0.262445 0.385127 0.613347 O\n0.088187 0.856836 0.613457 O\n0.252584 0.612042 0.886419 O\n0.087955 0.620805 0.392201 O\n0.090359 0.374291 0.114178 O\n",
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]
}