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{
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"results": [
{
"id": "mp-1234112",
"created_at": "2022-09-04T14:47:11.366307Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.825161 -0.237601 -4.714391\n-0.490954 12.875429 0.145056\n-0.679653 0.119608 13.322541\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.413195 0.806268 0.029931 K\n0.739679 0.343489 0.502647 K\n0.635608 0.178458 0.977704 K\n0.308421 0.681247 0.512053 K\n0.823769 0.996221 0.834916 Mg\n0.351067 0.974211 0.677088 Zn\n0.527087 0.427525 0.760443 Zn\n0.501073 0.080325 0.270952 Zn\n0.478886 0.565992 0.246236 Zn\n0.789792 0.261263 0.807370 H\n0.210865 0.763643 0.696084 H\n0.217717 0.718786 0.204748 H\n0.784002 0.241882 0.284147 H\n0.947430 0.340435 0.935777 H\n0.995752 0.813610 0.561752 H\n0.062894 0.647229 0.066777 H\n0.922373 0.184148 0.426681 H\n0.886878 0.140233 0.707862 H\n0.095847 0.652309 0.775790 H\n0.117997 0.849201 0.247130 H\n0.952870 0.350125 0.224806 H\n0.613263 0.122764 0.635695 H\n0.338705 0.611571 0.836231 H\n0.393701 0.841375 0.346218 H\n0.693518 0.379162 0.149126 H\n0.298716 0.394612 0.525727 Br\n0.826778 0.934519 0.026821 Br\n0.700260 0.599464 0.481707 Br\n0.269155 0.095921 0.026257 Br\n0.311796 0.410618 0.835947 Br\n0.886028 0.856877 0.737332 Br\n0.733259 0.596363 0.196639 Br\n0.323294 0.126194 0.357885 Br\n0.102123 0.142125 0.655578 Br\n0.758194 0.592367 0.835076 Br\n0.686518 0.917444 0.333565 Br\n0.263417 0.395676 0.171391 Br\n0.168117 0.805246 0.619367 O\n0.782469 0.310773 0.860221 O\n0.763776 0.200608 0.341112 O\n0.226398 0.675407 0.145914 O\n0.260007 0.676226 0.818008 O\n0.774543 0.135964 0.725686 O\n0.791520 0.319199 0.180536 O\n0.243467 0.801260 0.310128 O\n",
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"elements": [
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"Zn",
"H",
"Br",
"O"
],
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"volume_molar": 12.801735047910865,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
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"energy": -186.05284494,
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"updated_at": "2021-11-28T01:37:55.042000Z",
"spacegroup": 1
},
{
"id": "mp-555532",
"created_at": "2022-09-04T14:47:11.314666Z",
"structure_string": "Cs4 B4 C12 N4 O4 F36\n1.0\n15.462791 0.000000 0.000000\n0.000000 7.457252 0.000000\n0.000000 3.920370 8.622327\nCs B C N O F\n4 4 12 4 4 36\ndirect\n0.388476 0.900489 0.692566 Cs\n0.888476 0.099511 0.807434 Cs\n0.611524 0.099511 0.307434 Cs\n0.111524 0.900489 0.192566 Cs\n0.091740 0.599581 0.833332 B\n0.591740 0.400419 0.666668 B\n0.908260 0.400419 0.166668 B\n0.408260 0.599581 0.333332 B\n0.676225 0.543359 0.582609 C\n0.375949 0.832451 0.257962 C\n0.452868 0.554100 0.191790 C\n0.547132 0.445900 0.808210 C\n0.047132 0.554100 0.691790 C\n0.875949 0.167549 0.242038 C\n0.323775 0.456641 0.417391 C\n0.176225 0.456641 0.917391 C\n0.624051 0.167549 0.742038 C\n0.823775 0.543359 0.082609 C\n0.124051 0.832451 0.757962 C\n0.952868 0.445900 0.308210 C\n0.479603 0.583459 0.461429 N\n0.979603 0.416541 0.038571 N\n0.520397 0.416541 0.538571 N\n0.020397 0.583459 0.961429 N\n0.998887 0.268579 0.007281 O\n0.498887 0.731421 0.492719 O\n0.501113 0.268579 0.507281 O\n0.001113 0.731421 0.992719 O\n0.819338 0.721134 0.093524 F\n0.754735 0.454336 0.641626 F\n0.922179 0.321021 0.453647 F\n0.814409 0.126140 0.357265 F\n0.180662 0.278866 0.906476 F\n0.245265 0.545664 0.358374 F\n0.162529 0.890851 0.864164 F\n0.837471 0.109149 0.135836 F\n0.558596 0.034945 0.810948 F\n0.558780 0.630548 0.803165 F\n0.254735 0.545664 0.858374 F\n0.058596 0.965055 0.689052 F\n0.319926 0.411575 0.574206 F\n0.058780 0.369452 0.696835 F\n0.577821 0.321021 0.953647 F\n0.958799 0.584398 0.683900 F\n0.180074 0.411575 0.074206 F\n0.185591 0.873860 0.642735 F\n0.662529 0.109149 0.635836 F\n0.422179 0.678979 0.046353 F\n0.680662 0.721134 0.593524 F\n0.745265 0.454336 0.141626 F\n0.819926 0.588425 0.925794 F\n0.319338 0.278866 0.406476 F\n0.077821 0.678979 0.546353 F\n0.337471 0.890851 0.364164 F\n0.541201 0.584398 0.183900 F\n0.680074 0.588425 0.425794 F\n0.441220 0.369452 0.196835 F\n0.941220 0.630548 0.303165 F\n0.685591 0.126140 0.857265 F\n0.041201 0.415602 0.316100 F\n0.941404 0.034945 0.310948 F\n0.441404 0.965055 0.189052 F\n0.458799 0.415602 0.816100 F\n0.314409 0.873860 0.142735 F\n",
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],
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"volume": 994.2399151361017,
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"formula_full": "Cs4 B4 C12 N4 O4 F36",
"formula_reduced": "CsBC3NOF9",
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"updated_at": "2021-11-28T01:37:58.766000Z",
"spacegroup": 14
},
{
"id": "mp-772034",
"created_at": "2022-09-04T14:47:11.341946Z",
"structure_string": "Ba12 La4 I36\n1.0\n8.089429 0.000000 0.000000\n0.000000 8.691317 0.000000\n0.000000 1.232457 33.876772\nBa La I\n12 4 36\ndirect\n0.969801 0.678894 0.933002 Ba\n0.002595 0.706318 0.692059 Ba\n0.030199 0.678894 0.433002 Ba\n0.997405 0.706318 0.192059 Ba\n0.985549 0.316717 0.570155 Ba\n0.982199 0.284339 0.808387 Ba\n0.014451 0.316717 0.070155 Ba\n0.017801 0.284339 0.308387 Ba\n0.526526 0.215463 0.692156 Ba\n0.517478 0.178487 0.930740 Ba\n0.473474 0.215463 0.192156 Ba\n0.482522 0.178487 0.430740 Ba\n0.520166 0.797837 0.806520 La\n0.546150 0.821474 0.567181 La\n0.479834 0.797837 0.306520 La\n0.453850 0.821474 0.067181 La\n0.797068 0.978326 0.868491 I\n0.816018 0.983788 0.752557 I\n0.812218 0.992794 0.627407 I\n0.202932 0.978326 0.368491 I\n0.183982 0.983788 0.252557 I\n0.702475 0.890562 0.993682 I\n0.187782 0.992794 0.127407 I\n0.333305 0.846409 0.892420 I\n0.297525 0.890562 0.493682 I\n0.399275 0.841463 0.707674 I\n0.666695 0.846409 0.392420 I\n0.600725 0.841463 0.207674 I\n0.162298 0.646033 0.795980 I\n0.210998 0.650591 0.599242 I\n0.837702 0.646033 0.295980 I\n0.789002 0.650591 0.099242 I\n0.743030 0.588137 0.511106 I\n0.677022 0.508366 0.866900 I\n0.690520 0.514473 0.752174 I\n0.697088 0.527318 0.627858 I\n0.256970 0.588137 0.011106 I\n0.322978 0.508366 0.366900 I\n0.309480 0.514473 0.252174 I\n0.302912 0.527318 0.127858 I\n0.762132 0.397919 0.990244 I\n0.237868 0.397919 0.490244 I\n0.150760 0.343734 0.900767 I\n0.111440 0.322152 0.698721 I\n0.849240 0.343734 0.400767 I\n0.888560 0.322152 0.198721 I\n0.392801 0.147657 0.797503 I\n0.355919 0.124201 0.598567 I\n0.607199 0.147657 0.297503 I\n0.644081 0.124201 0.098567 I\n0.755334 0.065817 0.510318 I\n0.244666 0.065817 0.010318 I\n",
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"spacegroup": 7
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{
"id": "mp-1202517",
"created_at": "2022-09-04T14:47:11.351862Z",
"structure_string": "K24 H8 S24 O40\n1.0\n9.673361 0.000000 0.000000\n0.000000 6.187282 0.000000\n-4.781051 0.000000 30.674051\nK H S O\n24 8 24 40\ndirect\n0.912789 0.860913 0.093701 K\n0.087211 0.360913 0.406299 K\n0.087211 0.139087 0.906299 K\n0.912789 0.639087 0.593701 K\n0.750145 0.422724 0.273086 K\n0.249855 0.922724 0.226914 K\n0.249855 0.577276 0.726914 K\n0.750145 0.077276 0.773086 K\n0.985076 0.394118 0.172460 K\n0.014924 0.894118 0.327540 K\n0.014924 0.605882 0.827540 K\n0.985076 0.105882 0.672460 K\n0.810934 0.675769 0.963913 K\n0.189066 0.175769 0.536087 K\n0.189066 0.324231 0.036087 K\n0.810934 0.824231 0.463913 K\n0.558720 0.247299 0.152405 K\n0.441280 0.747299 0.347595 K\n0.441280 0.752701 0.847595 K\n0.558720 0.252701 0.652405 K\n0.490360 0.802173 0.052398 K\n0.509640 0.302173 0.447602 K\n0.509640 0.197827 0.947602 K\n0.490360 0.697827 0.552398 K\n0.432446 0.292420 0.264361 H\n0.567554 0.792420 0.235639 H\n0.567554 0.707580 0.735639 H\n0.432446 0.207580 0.764361 H\n0.392026 0.400803 0.218646 H\n0.607974 0.900803 0.281354 H\n0.607974 0.599197 0.781354 H\n0.392026 0.099197 0.718646 H\n0.264358 0.961128 0.120455 S\n0.735642 0.461128 0.379545 S\n0.735642 0.038872 0.879545 S\n0.264358 0.538872 0.620455 S\n0.835972 0.182306 0.009695 S\n0.164028 0.682306 0.490305 S\n0.164028 0.817694 0.990305 S\n0.835972 0.317694 0.509695 S\n0.678883 0.752194 0.169413 S\n0.321117 0.252194 0.330587 S\n0.321117 0.247806 0.830587 S\n0.678883 0.747806 0.669413 S\n0.258390 0.634224 0.126588 S\n0.741610 0.134224 0.373412 S\n0.741610 0.365776 0.873412 S\n0.258390 0.865776 0.626588 S\n0.719023 0.324191 0.051488 S\n0.280977 0.824191 0.448512 S\n0.280977 0.675809 0.948512 S\n0.719023 0.175809 0.551488 S\n0.841178 0.910765 0.205657 S\n0.158822 0.410765 0.294343 S\n0.158822 0.089235 0.794343 S\n0.841178 0.589235 0.705657 S\n0.282224 0.576513 0.173627 O\n0.717776 0.076513 0.326373 O\n0.717776 0.423487 0.826373 O\n0.282224 0.923487 0.673627 O\n0.117172 0.557303 0.105860 O\n0.882828 0.057303 0.394140 O\n0.882828 0.442697 0.894140 O\n0.117172 0.942697 0.605860 O\n0.367176 0.534652 0.103623 O\n0.632824 0.034652 0.396377 O\n0.632824 0.465348 0.896377 O\n0.367176 0.965348 0.603623 O\n0.774612 0.262073 0.097066 O\n0.225388 0.762073 0.402934 O\n0.225388 0.737927 0.902934 O\n0.774612 0.237927 0.597066 O\n0.727559 0.563294 0.045338 O\n0.272441 0.063294 0.454662 O\n0.272441 0.436706 0.954662 O\n0.727559 0.936706 0.545338 O\n0.571694 0.248450 0.039526 O\n0.428306 0.748450 0.460474 O\n0.428306 0.751550 0.960474 O\n0.571694 0.251550 0.539526 O\n0.872374 0.803211 0.248550 O\n0.127626 0.303211 0.251450 O\n0.127626 0.196789 0.751450 O\n0.872374 0.696789 0.748550 O\n0.964611 0.901338 0.182115 O\n0.035389 0.401338 0.317885 O\n0.035389 0.098662 0.817885 O\n0.964611 0.598662 0.682115 O\n0.797896 0.139781 0.209956 O\n0.202104 0.639781 0.290044 O\n0.202104 0.860219 0.790044 O\n0.797896 0.360219 0.709956 O\n0.457689 0.297082 0.234746 O\n0.542311 0.797082 0.265254 O\n0.542311 0.702918 0.765254 O\n0.457689 0.202918 0.734746 O\n",
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{
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"structure_string": "P4 Au4 Cl32\n1.0\n-6.078406 6.540201 8.039023\n6.078406 -6.540201 8.039023\n6.078406 6.540201 -8.039023\nP Au Cl\n4 4 32\ndirect\n0.252438 0.252438 0.500000 P\n0.247562 0.747562 0.000000 P\n0.747562 0.747562 0.500000 P\n0.752438 0.252438 0.000000 P\n0.750000 0.825874 0.075874 Au\n0.250000 0.174126 0.924126 Au\n0.750000 0.309966 0.559966 Au\n0.250000 0.690034 0.440034 Au\n0.917777 0.240714 0.011492 Cl\n0.582223 0.593715 0.322937 Cl\n0.770778 0.759286 0.677063 Cl\n0.729222 0.406285 0.988508 Cl\n0.082223 0.759286 0.988508 Cl\n0.417777 0.406285 0.677063 Cl\n0.229222 0.240714 0.322937 Cl\n0.270778 0.593715 0.011492 Cl\n0.605063 0.079388 0.820850 Cl\n0.894937 0.715787 0.474325 Cl\n0.741462 0.920612 0.525675 Cl\n0.758538 0.284213 0.179150 Cl\n0.394937 0.920612 0.179150 Cl\n0.105063 0.284213 0.525675 Cl\n0.258538 0.079388 0.474325 Cl\n0.241462 0.715787 0.820850 Cl\n0.394302 0.835567 0.441265 Cl\n0.105698 0.546963 0.441265 Cl\n0.605698 0.164433 0.558735 Cl\n0.894302 0.453037 0.558735 Cl\n0.072511 0.689988 0.262498 Cl\n0.427489 0.689988 0.617477 Cl\n0.572511 0.310012 0.382523 Cl\n0.927489 0.310012 0.737502 Cl\n0.394238 0.319379 0.925141 Cl\n0.105762 0.030902 0.925141 Cl\n0.605762 0.680621 0.074859 Cl\n0.894238 0.969098 0.074859 Cl\n0.250000 0.365644 0.115644 Cl\n0.750000 0.634356 0.884356 Cl\n0.250000 0.983661 0.733661 Cl\n0.750000 0.016339 0.266339 Cl\n",
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{
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"structure_string": "Ba1 Sr1 Sm1 Cu3 O7\n1.0\n3.793608 0.000000 0.000000\n0.000000 3.927891 0.000000\n0.000000 0.000000 11.726543\nBa Sr Sm Cu O\n1 1 1 3 7\ndirect\n0.500000 0.500000 0.177031 Ba\n0.500000 0.500000 0.820592 Sr\n0.500000 0.500000 0.503662 Sm\n0.000000 0.000000 0.349049 Cu\n0.000000 0.000000 0.658436 Cu\n0.000000 0.000000 0.995537 Cu\n0.000000 0.500000 0.374193 O\n0.500000 0.000000 0.377860 O\n0.000000 0.500000 0.635358 O\n0.500000 0.000000 0.629372 O\n0.000000 0.000000 0.155042 O\n0.000000 0.000000 0.837291 O\n0.000000 0.500000 0.986577 O\n",
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"structure_string": "K34 In82\n1.0\n0.000000 12.266201 12.266201\n12.266201 0.000000 12.266201\n12.266201 12.266201 0.000000\nK In\n34 82\ndirect\n0.402137 0.402137 0.402137 K\n0.878349 0.245523 0.630605 K\n0.245523 0.878349 0.630605 K\n0.878349 0.630605 0.245523 K\n0.371651 0.004477 0.619395 K\n0.878349 0.245523 0.245523 K\n0.402137 0.793590 0.402137 K\n0.245523 0.630605 0.878349 K\n0.750000 0.750000 0.750000 K\n0.402137 0.402137 0.793590 K\n0.456410 0.847863 0.847863 K\n0.004477 0.371651 0.619395 K\n0.004477 0.619395 0.004477 K\n0.245523 0.878349 0.245523 K\n0.847863 0.456410 0.847863 K\n0.004477 0.371651 0.004477 K\n0.847863 0.847863 0.847863 K\n0.371651 0.004477 0.004477 K\n0.630605 0.245523 0.245523 K\n0.847863 0.847863 0.456410 K\n0.371651 0.619395 0.004477 K\n0.004477 0.004477 0.619395 K\n0.630605 0.878349 0.245523 K\n0.004477 0.004477 0.371651 K\n0.245523 0.245523 0.630605 K\n0.619395 0.004477 0.371651 K\n0.619395 0.004477 0.004477 K\n0.245523 0.245523 0.878349 K\n0.630605 0.245523 0.878349 K\n0.619395 0.371651 0.004477 K\n0.245523 0.630605 0.245523 K\n0.500000 0.500000 0.500000 K\n0.004477 0.619395 0.371651 K\n0.793590 0.402137 0.402137 K\n0.617318 0.968085 0.797279 In\n0.047264 0.224468 0.864134 In\n0.086832 0.434069 0.739549 In\n0.510451 0.163168 0.510451 In\n0.025532 0.202736 0.385866 In\n0.086832 0.739549 0.739549 In\n0.452721 0.281915 0.632682 In\n0.452721 0.632682 0.632682 In\n0.086832 0.739549 0.434069 In\n0.385866 0.385866 0.025532 In\n0.864134 0.047264 0.864134 In\n0.224468 0.047264 0.864134 In\n0.632682 0.452721 0.281915 In\n0.617318 0.797279 0.617318 In\n0.047264 0.864134 0.864134 In\n0.864134 0.224468 0.864134 In\n0.617318 0.617318 0.797279 In\n0.434069 0.739549 0.739549 In\n0.797279 0.617318 0.968085 In\n0.169299 0.169299 0.492103 In\n0.968085 0.617318 0.797279 In\n0.815931 0.510451 0.163168 In\n0.815931 0.163168 0.510451 In\n0.739549 0.086832 0.434069 In\n0.632682 0.632682 0.281915 In\n0.224468 0.864134 0.047264 In\n0.797279 0.968085 0.617318 In\n0.202736 0.025532 0.385866 In\n0.385866 0.385866 0.202736 In\n0.968085 0.797279 0.617318 In\n0.047264 0.864134 0.224468 In\n0.202736 0.385866 0.025532 In\n0.000000 0.000000 0.000000 In\n0.385866 0.202736 0.025532 In\n0.385866 0.202736 0.385866 In\n0.510451 0.510451 0.815931 In\n0.281915 0.632682 0.632682 In\n0.434069 0.086832 0.739549 In\n0.739549 0.434069 0.739549 In\n0.510451 0.163168 0.815931 In\n0.163168 0.815931 0.510451 In\n0.385866 0.025532 0.202736 In\n0.281915 0.632682 0.452721 In\n0.864134 0.224468 0.047264 In\n0.617318 0.617318 0.968085 In\n0.632682 0.281915 0.452721 In\n0.510451 0.815931 0.163168 In\n0.224468 0.864134 0.864134 In\n0.163168 0.510451 0.510451 In\n0.080701 0.757897 0.080701 In\n0.739549 0.739549 0.434069 In\n0.739549 0.434069 0.086832 In\n0.510451 0.815931 0.510451 In\n0.492103 0.169299 0.169299 In\n0.025532 0.385866 0.202736 In\n0.617318 0.968085 0.617318 In\n0.434069 0.739549 0.086832 In\n0.250000 0.250000 0.250000 In\n0.202736 0.385866 0.385866 In\n0.169299 0.492103 0.169299 In\n0.739549 0.086832 0.739549 In\n0.452721 0.632682 0.281915 In\n0.163168 0.510451 0.815931 In\n0.815931 0.510451 0.510451 In\n0.025532 0.385866 0.385866 In\n0.757897 0.080701 0.080701 In\n0.080701 0.080701 0.080701 In\n0.169299 0.169299 0.169299 In\n0.632682 0.452721 0.632682 In\n0.080701 0.080701 0.757897 In\n0.739549 0.739549 0.086832 In\n0.968085 0.617318 0.617318 In\n0.864134 0.047264 0.224468 In\n0.864134 0.864134 0.224468 In\n0.510451 0.510451 0.163168 In\n0.281915 0.452721 0.632682 In\n0.864134 0.864134 0.047264 In\n0.632682 0.632682 0.452721 In\n0.797279 0.617318 0.617318 In\n0.385866 0.025532 0.385866 In\n0.617318 0.797279 0.968085 In\n0.632682 0.281915 0.632682 In\n",
"nsites": 116,
"nelements": 2,
"elements": [
"K",
"In"
],
"chemical_system": "In-K",
"density": 4.833611873099348,
"density_atomic": 0.03142662639780925,
"volume": 3691.1375256011047,
"volume_molar": 19.162542882489618,
"formula_full": "K34 In82",
"formula_reduced": "K17In41",
"formula_anonymous": "A17B41",
"energy": -281.20862749,
"energy_per_atom": -2.4242123059482763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.20862749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3674058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.769000Z",
"spacegroup": 227
}
]
}