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{
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{
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{
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"structure_string": "Pr1 Al22 O34\n1.0\n5.655091 0.000000 0.000000\n0.000000 9.783342 0.000000\n0.000000 3.256264 11.418227\nPr Al O\n1 22 34\ndirect\n0.000000 0.693297 0.479199 Pr\n0.500000 0.095828 0.216665 Al\n0.000000 0.150540 0.048827 Al\n0.000000 0.048873 0.353373 Al\n0.251203 0.344030 0.214599 Al\n0.247317 0.155579 0.783862 Al\n0.752683 0.155579 0.783862 Al\n0.500000 0.350616 0.949258 Al\n0.500000 0.649866 0.048460 Al\n0.500000 0.450664 0.649675 Al\n0.500000 0.548805 0.352606 Al\n0.748797 0.344030 0.214599 Al\n0.000000 0.401775 0.787216 Al\n0.000000 0.596897 0.208827 Al\n0.253308 0.655214 0.788371 Al\n0.000000 0.499733 0.000009 Al\n0.250484 0.847782 0.208200 Al\n0.749516 0.847782 0.208200 Al\n0.500000 0.904281 0.784340 Al\n0.746692 0.655214 0.788371 Al\n0.000000 0.948828 0.648273 Al\n0.000000 0.850409 0.947437 Al\n0.500000 0.001625 0.998195 Al\n0.262315 0.043506 0.099811 O\n0.737685 0.043506 0.099811 O\n0.500000 0.296670 0.110854 O\n0.500000 0.094338 0.717694 O\n0.248725 0.153233 0.290055 O\n0.500000 0.190345 0.901720 O\n0.500000 0.405673 0.287909 O\n0.751275 0.153233 0.290055 O\n0.000000 0.096794 0.708335 O\n0.000000 0.310575 0.098371 O\n0.500000 0.526907 0.500936 O\n0.234195 0.547996 0.099124 O\n0.247493 0.346636 0.710510 O\n0.000000 0.407419 0.281503 O\n0.000000 0.203328 0.888713 O\n0.765805 0.547996 0.099124 O\n0.752507 0.346636 0.710510 O\n0.238531 0.655405 0.295853 O\n0.500000 0.596796 0.713453 O\n0.233409 0.455913 0.899935 O\n0.500000 0.807712 0.101110 O\n0.000000 0.795912 0.109961 O\n0.000000 0.596927 0.710843 O\n0.500000 0.703343 0.890107 O\n0.500000 0.904744 0.281564 O\n0.761469 0.655405 0.295853 O\n0.766591 0.455913 0.899935 O\n0.000000 0.688533 0.899662 O\n0.000000 0.896003 0.292234 O\n0.250127 0.844676 0.712276 O\n0.000000 0.952691 0.500231 O\n0.749873 0.844676 0.712276 O\n0.264740 0.953962 0.901577 O\n0.735260 0.953962 0.901577 O\n",
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{
"id": "mp-1087240",
"created_at": "2022-09-04T14:45:53.953757Z",
"structure_string": "La4 In2 Pd4\n1.0\n0.000000 0.000000 3.946208\n7.992990 0.000000 0.000000\n0.000000 7.992990 0.000000\nLa In Pd\n4 2 4\ndirect\n0.500000 0.175838 0.675838 La\n0.500000 0.824162 0.324162 La\n0.500000 0.324162 0.175838 La\n0.500000 0.675838 0.824162 La\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.629958 0.129958 Pd\n0.000000 0.370042 0.870042 Pd\n0.000000 0.870042 0.629958 Pd\n0.000000 0.129958 0.370042 Pd\n",
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"volume": 252.11489922777574,
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"formula_full": "La4 In2 Pd4",
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},
{
"id": "mp-674940",
"created_at": "2022-09-04T14:45:53.963686Z",
"structure_string": "La12 Au3 I13\n1.0\n6.405658 -9.078590 0.000000\n6.405658 9.078590 0.000000\n-6.461218 0.000000 9.039133\nLa Au I\n12 3 13\ndirect\n0.487545 0.730428 0.741350 La\n0.258650 0.269572 0.512455 La\n0.263028 0.736972 0.000000 La\n0.484449 0.515551 0.000000 La\n0.000000 0.484449 0.515551 La\n0.736972 0.000000 0.263028 La\n0.000000 0.263028 0.736972 La\n0.515551 0.000000 0.484449 La\n0.730428 0.741350 0.487545 La\n0.269572 0.512455 0.258650 La\n0.512455 0.258650 0.269572 La\n0.741350 0.487545 0.730428 La\n0.500000 0.750378 0.249622 Au\n0.249622 0.500000 0.750378 Au\n0.750378 0.249622 0.500000 Au\n0.758924 0.008489 0.769171 I\n0.991511 0.241076 0.230829 I\n0.769171 0.758924 0.008489 I\n0.230829 0.991511 0.241076 I\n0.989879 0.500000 0.010121 I\n0.500000 0.240380 0.759620 I\n0.759620 0.500000 0.240380 I\n0.500000 0.010121 0.989879 I\n0.240380 0.759620 0.500000 I\n0.010121 0.989879 0.500000 I\n0.241076 0.230829 0.991511 I\n0.008489 0.769171 0.758924 I\n0.500000 0.500000 0.500000 I\n",
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{
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"structure_string": "Pb4 S8 N8\n1.0\n4.464589 0.000000 0.000000\n0.000000 7.835253 0.000000\n0.000000 0.000000 12.570814\nPb S N\n4 8 8\ndirect\n0.122361 0.354302 0.879143 Pb\n0.877639 0.854302 0.620857 Pb\n0.377639 0.645698 0.379143 Pb\n0.622361 0.145698 0.120857 Pb\n0.934080 0.403459 0.226096 S\n0.617171 0.575114 0.058377 S\n0.065920 0.903459 0.273904 S\n0.117171 0.924886 0.941623 S\n0.565920 0.596541 0.726096 S\n0.882829 0.424886 0.558377 S\n0.382829 0.075114 0.441623 S\n0.434080 0.096541 0.773904 S\n0.487713 0.896706 0.480829 N\n0.672844 0.420651 0.659006 N\n0.512287 0.396706 0.019171 N\n0.327156 0.920651 0.840994 N\n0.012287 0.103294 0.980829 N\n0.987713 0.603294 0.519171 N\n0.827156 0.579349 0.159006 N\n0.172844 0.079349 0.340994 N\n",
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"volume": 439.74196203919956,
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"formula_full": "Pb4 S8 N8",
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{
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"structure_string": "Ho2 Sn2 Au2\n1.0\n2.358952 -4.085825 0.000000\n2.358952 4.085825 0.000000\n0.000000 0.000000 7.393118\nHo Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
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{
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"structure_string": "Zr6 Co4 Si6\n1.0\n1.932793 -5.037920 0.000000\n1.932793 5.037920 0.000000\n0.000000 0.000000 12.961694\nZr Co Si\n6 4 6\ndirect\n0.924640 0.075360 0.383592 Zr\n0.075360 0.924640 0.616408 Zr\n0.924640 0.075360 0.116408 Zr\n0.075360 0.924640 0.883592 Zr\n0.635909 0.364091 0.250000 Zr\n0.364091 0.635909 0.750000 Zr\n0.780311 0.219689 0.919714 Co\n0.219689 0.780311 0.080286 Co\n0.780311 0.219689 0.580286 Co\n0.219689 0.780311 0.419714 Co\n0.611148 0.388852 0.458165 Si\n0.388852 0.611148 0.541835 Si\n0.611148 0.388852 0.041835 Si\n0.388852 0.611148 0.958165 Si\n0.334123 0.665877 0.250000 Si\n0.665877 0.334123 0.750000 Si\n",
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{
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"structure_string": "Al4 Cd2 Se8\n1.0\n0.000000 5.485243 5.485243\n5.485243 0.000000 5.485243\n5.485243 5.485243 0.000000\nAl Cd Se\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.360983 0.360983 0.917051 Se\n0.889017 0.332949 0.889017 Se\n0.360983 0.917051 0.360983 Se\n0.889017 0.889017 0.332949 Se\n0.332949 0.889017 0.889017 Se\n0.889017 0.889017 0.889017 Se\n0.917051 0.360983 0.360983 Se\n0.360983 0.360983 0.360983 Se\n",
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{
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"structure_string": "Mn8 As8 O36\n1.0\n14.334515 0.000000 0.000000\n0.000000 6.684028 0.000000\n0.000000 5.919530 7.572956\nMn As O\n8 8 36\ndirect\n0.389044 0.164801 0.092758 Mn\n0.110956 0.164801 0.592758 Mn\n0.610956 0.835199 0.907242 Mn\n0.889044 0.835199 0.407242 Mn\n0.747373 0.318906 0.135433 Mn\n0.752627 0.318906 0.635433 Mn\n0.252627 0.681094 0.864567 Mn\n0.247373 0.681094 0.364567 Mn\n0.578324 0.400790 0.840538 As\n0.921676 0.400790 0.340538 As\n0.421676 0.599210 0.159462 As\n0.078324 0.599210 0.659462 As\n0.685776 0.894560 0.546702 As\n0.814224 0.894560 0.046702 As\n0.314224 0.105440 0.453298 As\n0.185776 0.105440 0.953298 As\n0.626508 0.464209 0.974231 O\n0.873492 0.464209 0.474231 O\n0.373492 0.535791 0.025769 O\n0.126508 0.535791 0.525769 O\n0.466270 0.309857 0.872811 O\n0.033730 0.309857 0.372811 O\n0.533730 0.690143 0.127189 O\n0.966270 0.690143 0.627189 O\n0.652149 0.198079 0.838742 O\n0.847851 0.198079 0.338742 O\n0.347851 0.801921 0.161258 O\n0.152149 0.801921 0.661258 O\n0.582656 0.703017 0.626128 O\n0.917344 0.703017 0.126128 O\n0.417344 0.296983 0.373872 O\n0.082656 0.296983 0.873872 O\n0.706032 0.967678 0.688396 O\n0.793968 0.967678 0.188396 O\n0.293968 0.032322 0.311604 O\n0.206032 0.032322 0.811604 O\n0.658095 0.136563 0.335850 O\n0.841905 0.136563 0.835850 O\n0.341905 0.863437 0.664150 O\n0.158095 0.863437 0.164150 O\n0.774190 0.699136 0.568958 O\n0.725810 0.699136 0.068958 O\n0.225810 0.300864 0.431042 O\n0.274190 0.300864 0.931042 O\n0.826607 0.473472 0.958995 O\n0.673393 0.473472 0.458995 O\n0.173393 0.526528 0.041005 O\n0.326607 0.526528 0.541005 O\n0.485439 0.033737 0.231255 O\n0.014561 0.033737 0.731255 O\n0.514561 0.966263 0.768745 O\n0.985439 0.966263 0.268745 O\n",
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],
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"formula_full": "Mn8 As8 O36",
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},
{
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"created_at": "2022-09-04T14:45:54.041267Z",
"structure_string": "Dy4 Pd2 Pt2\n1.0\n4.577455 0.000000 0.000000\n0.000000 5.556743 0.000000\n0.000000 0.000000 6.969935\nDy Pd Pt\n4 2 2\ndirect\n0.000000 0.106985 0.681984 Dy\n0.000000 0.893015 0.181984 Dy\n0.500000 0.385827 0.318432 Dy\n0.500000 0.614173 0.818432 Dy\n0.000000 0.594932 0.544124 Pd\n0.000000 0.405068 0.044124 Pd\n0.500000 0.898908 0.455460 Pt\n0.500000 0.101092 0.955460 Pt\n",
"nsites": 8,
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"elements": [
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"Pd",
"Pt"
],
"chemical_system": "Dy-Pd-Pt",
"density": 11.736262609490657,
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"formula_full": "Dy4 Pd2 Pt2",
"formula_reduced": "Dy2PdPt",
"formula_anonymous": "ABC2",
"energy": -49.85270955,
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"spacegroup": 26
},
{
"id": "mp-743547",
"created_at": "2022-09-04T14:45:54.008165Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.221391 0.022319 3.002980\n1.766711 4.910624 2.992912\n0.024208 -0.043517 29.992927\nZn Fe O\n10 20 40\ndirect\n0.137571 0.126107 0.022237 Zn\n0.134103 0.125192 0.223933 Zn\n0.134839 0.120679 0.423857 Zn\n0.002798 0.502328 0.099234 Zn\n0.003086 0.499851 0.299314 Zn\n0.497222 0.999442 0.701041 Zn\n0.998324 0.498295 0.500527 Zn\n0.998128 0.497114 0.701136 Zn\n0.497366 0.001022 0.900194 Zn\n0.002801 0.497626 0.899777 Zn\n0.497845 0.497165 0.999807 Fe\n0.497032 0.501051 0.098806 Fe\n0.498278 0.006393 0.099508 Fe\n0.497545 0.496976 0.201255 Fe\n0.500068 0.499149 0.298919 Fe\n0.865167 0.881585 0.175346 Fe\n0.499017 0.003824 0.299595 Fe\n0.495704 0.499695 0.401218 Fe\n0.129796 0.128158 0.626035 Fe\n0.497908 0.499198 0.500669 Fe\n0.867541 0.878574 0.375225 Fe\n0.496953 0.002588 0.500046 Fe\n0.498745 0.501807 0.601599 Fe\n0.134540 0.135092 0.822778 Fe\n0.498733 0.499217 0.700667 Fe\n0.860154 0.872530 0.578055 Fe\n0.500935 0.501155 0.798814 Fe\n0.498389 0.498638 0.898611 Fe\n0.866322 0.866974 0.776681 Fe\n0.866665 0.869297 0.975347 Fe\n0.273687 0.251834 0.050600 O\n0.272356 0.721291 0.049968 O\n0.272895 0.256680 0.143872 O\n0.266770 0.745694 0.149136 O\n0.269721 0.257747 0.250528 O\n0.725334 0.255106 0.051572 O\n0.734046 0.273049 0.149356 O\n0.733381 0.745453 0.054482 O\n0.279098 0.247150 0.343655 O\n0.269316 0.721741 0.251612 O\n0.265347 0.738428 0.350278 O\n0.269321 0.251460 0.452038 O\n0.727536 0.260279 0.251685 O\n0.732713 0.746778 0.150626 O\n0.733918 0.270117 0.350332 O\n0.728028 0.755067 0.254883 O\n0.266071 0.249754 0.547618 O\n0.266724 0.716701 0.453195 O\n0.269022 0.741250 0.551328 O\n0.267718 0.270599 0.647548 O\n0.722055 0.253863 0.453748 O\n0.734494 0.740032 0.351383 O\n0.727793 0.271416 0.552812 O\n0.731184 0.745927 0.454751 O\n0.270446 0.270794 0.744259 O\n0.272286 0.729360 0.650668 O\n0.271736 0.726392 0.749476 O\n0.271123 0.271301 0.845406 O\n0.729812 0.275444 0.649970 O\n0.726217 0.741525 0.551826 O\n0.726806 0.271722 0.749123 O\n0.730357 0.732363 0.654944 O\n0.264700 0.264137 0.942436 O\n0.277283 0.735239 0.846919 O\n0.265164 0.729718 0.948561 O\n0.734108 0.278517 0.846540 O\n0.733592 0.734288 0.751456 O\n0.742347 0.744550 0.853199 O\n0.732934 0.265939 0.947312 O\n0.738986 0.734572 0.950672 O\n",
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"elements": [
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"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.213312758502035,
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"volume": 767.9384331422083,
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"formula_full": "Zn10 Fe20 O40",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -495.82320361,
"energy_per_atom": -7.083188623,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:13.269000Z",
"spacegroup": 1
}
]
}