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{
"id": "mp-1226335",
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"structure_string": "Cs12 Sn2 Sb6 O1\n1.0\n0.000000 -0.000533 -6.517464\n-6.644443 -11.513762 -0.000944\n-6.644443 11.513762 0.000944\nCs Sn Sb O\n12 2 6 1\ndirect\n0.750506 0.546432 0.092872 Cs\n0.750502 0.546440 0.453560 Cs\n0.750506 0.907128 0.453568 Cs\n0.249494 0.453568 0.907128 Cs\n0.249498 0.453560 0.546440 Cs\n0.249494 0.092872 0.546432 Cs\n0.728414 0.885187 0.770384 Cs\n0.728413 0.885198 0.114802 Cs\n0.728414 0.229616 0.114813 Cs\n0.271586 0.114813 0.229616 Cs\n0.271587 0.114802 0.885198 Cs\n0.271586 0.770384 0.885187 Cs\n0.250708 0.666656 0.333344 Sn\n0.749292 0.333344 0.666656 Sn\n0.749968 0.212616 0.425261 Sb\n0.749961 0.212510 0.787490 Sb\n0.749968 0.574739 0.787384 Sb\n0.250032 0.787384 0.574739 Sb\n0.250039 0.787490 0.212510 Sb\n0.250032 0.425261 0.212616 Sb\n0.500000 0.000000 0.000000 O\n",
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{
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"structure_string": "Ca22 Tl18 O48\n1.0\n6.757466 0.000000 0.000000\n0.000000 11.389911 0.000000\n0.000000 0.043765 16.842571\nCa Tl O\n22 18 48\ndirect\n0.750000 0.896402 0.141352 Ca\n0.250000 0.894496 0.144867 Ca\n0.250000 0.866013 0.541330 Ca\n0.750000 0.865406 0.540929 Ca\n0.750000 0.830990 0.775900 Ca\n0.250000 0.831149 0.776390 Ca\n0.750000 0.668901 0.275297 Ca\n0.750000 0.633569 0.040685 Ca\n0.250000 0.635172 0.039745 Ca\n0.750000 0.606849 0.647921 Ca\n0.250000 0.609149 0.647795 Ca\n0.750000 0.390851 0.352205 Ca\n0.250000 0.393151 0.352079 Ca\n0.750000 0.364828 0.960255 Ca\n0.250000 0.366431 0.959315 Ca\n0.250000 0.331099 0.724703 Ca\n0.750000 0.168851 0.223610 Ca\n0.250000 0.169010 0.224100 Ca\n0.750000 0.133987 0.458670 Ca\n0.250000 0.134594 0.459071 Ca\n0.750000 0.105504 0.855133 Ca\n0.250000 0.103598 0.858648 Ca\n0.999438 0.917043 0.353787 Tl\n0.500562 0.917043 0.353787 Tl\n0.500322 0.865100 0.954641 Tl\n0.999678 0.865100 0.954641 Tl\n0.250000 0.669909 0.273398 Tl\n0.999308 0.634878 0.456154 Tl\n0.500692 0.634878 0.456154 Tl\n0.001271 0.585797 0.852356 Tl\n0.498729 0.585797 0.852356 Tl\n0.998729 0.414203 0.147644 Tl\n0.501271 0.414203 0.147644 Tl\n0.000692 0.365122 0.543846 Tl\n0.499308 0.365122 0.543846 Tl\n0.750000 0.330091 0.726602 Tl\n0.000322 0.134900 0.045359 Tl\n0.499678 0.134900 0.045359 Tl\n0.000562 0.082957 0.646213 Tl\n0.499438 0.082957 0.646213 Tl\n0.750000 0.999713 0.000790 O\n0.250000 0.000287 0.999210 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.250000 0.955625 0.666228 O\n0.750000 0.956372 0.665917 O\n0.000005 0.950887 0.839494 O\n0.499995 0.950887 0.839494 O\n0.495959 0.805708 0.241154 O\n0.004041 0.805708 0.241154 O\n0.750000 0.780885 0.405603 O\n0.250000 0.778465 0.403641 O\n0.500637 0.780392 0.069581 O\n0.999363 0.780392 0.069581 O\n0.000706 0.720849 0.570562 O\n0.499294 0.720849 0.570562 O\n0.750000 0.717854 0.905696 O\n0.250000 0.720294 0.906416 O\n0.000249 0.693614 0.740008 O\n0.499751 0.693614 0.740008 O\n0.002434 0.551810 0.339196 O\n0.497566 0.551810 0.339196 O\n0.750000 0.543352 0.166537 O\n0.250000 0.546542 0.167244 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.750000 0.499526 0.498778 O\n0.250000 0.500474 0.501222 O\n0.750000 0.453458 0.832756 O\n0.250000 0.456648 0.833463 O\n0.997566 0.448190 0.660804 O\n0.502434 0.448190 0.660804 O\n0.999751 0.306386 0.259992 O\n0.500249 0.306386 0.259992 O\n0.750000 0.279706 0.093584 O\n0.250000 0.282146 0.094304 O\n0.999294 0.279151 0.429438 O\n0.500706 0.279151 0.429438 O\n0.000637 0.219608 0.930419 O\n0.499363 0.219608 0.930419 O\n0.750000 0.221535 0.596359 O\n0.250000 0.219115 0.594397 O\n0.995959 0.194292 0.758846 O\n0.504041 0.194292 0.758846 O\n0.999995 0.049113 0.160506 O\n0.500005 0.049113 0.160506 O\n0.750000 0.044375 0.333772 O\n0.250000 0.043628 0.334083 O\n",
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"elements": [
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],
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"volume": 1296.3210897151505,
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"formula_full": "Ca22 Tl18 O48",
"formula_reduced": "Ca11Tl9O24",
"formula_anonymous": "A9B11C24",
"energy": -518.25108355,
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"spacegroup": 11
},
{
"id": "mp-1177319",
"created_at": "2022-09-04T14:39:46.423855Z",
"structure_string": "Li4 Nb3 Cr3 Ni2 O16\n1.0\n3.055033 5.225925 0.000000\n-3.055033 5.225925 0.000000\n0.000000 0.021965 9.815672\nLi Nb Cr Ni O\n4 3 3 2 16\ndirect\n0.332466 0.332466 0.098948 Li\n0.992389 0.992389 0.994280 Li\n0.989160 0.989160 0.508607 Li\n0.664336 0.664336 0.627305 Li\n0.171514 0.171514 0.784892 Nb\n0.833539 0.338917 0.284716 Nb\n0.338917 0.833539 0.284716 Nb\n0.662301 0.169568 0.785226 Cr\n0.169568 0.662301 0.785226 Cr\n0.832065 0.832065 0.284754 Cr\n0.341367 0.341367 0.524130 Ni\n0.672623 0.672623 0.985615 Ni\n0.686397 0.161264 0.393726 O\n0.481993 0.481993 0.667488 O\n0.332404 0.332404 0.897743 O\n0.999824 0.999824 0.688490 O\n0.000305 0.000305 0.180984 O\n0.161264 0.686397 0.393726 O\n0.478043 0.034697 0.662984 O\n0.034697 0.478043 0.662984 O\n0.841232 0.841232 0.894534 O\n0.158365 0.158365 0.396158 O\n0.967766 0.512104 0.169617 O\n0.512104 0.967766 0.169617 O\n0.664942 0.664942 0.397430 O\n0.846116 0.320660 0.898050 O\n0.513645 0.513645 0.172168 O\n0.320660 0.846116 0.898050 O\n",
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],
"chemical_system": "Cr-Li-Nb-Ni-O",
"density": 4.428407992578895,
"density_atomic": 0.08933649708762888,
"volume": 313.421735939962,
"volume_molar": 6.7409636109785795,
"formula_full": "Li4 Nb3 Cr3 Ni2 O16",
"formula_reduced": "Li4Nb3Cr3(NiO8)2",
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"energy": -224.79536518,
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"updated_at": "2021-11-28T01:34:43.103000Z",
"spacegroup": 8
},
{
"id": "mp-1245861",
"created_at": "2022-09-04T14:39:46.425908Z",
"structure_string": "Mn4 Re4 N8\n1.0\n5.088050 0.000000 0.000000\n0.000000 6.072429 0.000000\n0.000000 0.000000 5.388413\nMn Re N\n4 4 8\ndirect\n0.572637 0.886402 0.945454 Mn\n0.427363 0.113598 0.445454 Mn\n0.927363 0.386402 0.445454 Mn\n0.072637 0.613598 0.945454 Mn\n0.619375 0.328352 0.058643 Re\n0.380625 0.671648 0.558643 Re\n0.880625 0.828352 0.558643 Re\n0.119375 0.171648 0.058643 Re\n0.580130 0.864733 0.306357 N\n0.419870 0.135267 0.806357 N\n0.919870 0.364733 0.806357 N\n0.080130 0.635267 0.306357 N\n0.559013 0.412667 0.411548 N\n0.440987 0.587333 0.911548 N\n0.940987 0.912667 0.911548 N\n0.059013 0.087333 0.411548 N\n",
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],
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"density": 10.738469996690638,
"density_atomic": 0.09610484692680675,
"volume": 166.48483933578882,
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"formula_full": "Mn4 Re4 N8",
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},
{
"id": "mp-1044950",
"created_at": "2022-09-04T14:39:46.429481Z",
"structure_string": "La2 Ti2 Zn2 Cr2 O12\n1.0\n5.564686 0.000000 0.000000\n0.000000 5.371624 0.000000\n0.000000 5.359652 7.724779\nLa Ti Zn Cr O\n2 2 2 2 12\ndirect\n0.204573 0.738524 0.251693 La\n0.795427 0.738524 0.751693 La\n0.274297 0.495358 0.004285 Ti\n0.725703 0.495358 0.504285 Ti\n0.767795 0.250386 0.252247 Zn\n0.232205 0.250386 0.752247 Zn\n0.254484 0.999267 0.500834 Cr\n0.745516 0.999267 0.000834 Cr\n0.725039 0.178212 0.745726 O\n0.460621 0.741393 0.043885 O\n0.471535 0.337365 0.448823 O\n0.944134 0.633740 0.056447 O\n0.945223 0.249131 0.444829 O\n0.229416 0.876625 0.751234 O\n0.274961 0.178212 0.245726 O\n0.539379 0.741393 0.543885 O\n0.528465 0.337365 0.948823 O\n0.055866 0.633740 0.556447 O\n0.054777 0.249131 0.944829 O\n0.770584 0.876625 0.251234 O\n",
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"formula_full": "La2 Ti2 Zn2 Cr2 O12",
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"spacegroup": 7
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{
"id": "mp-767798",
"created_at": "2022-09-04T14:39:45.225545Z",
"structure_string": "Ni17 As12 O48\n1.0\n9.269181 4.872213 0.000000\n-9.269181 4.872213 0.000000\n0.000000 0.079330 9.749642\nNi As O\n17 12 48\ndirect\n0.228032 0.273901 0.750939 Ni\n0.376645 0.628159 0.752875 Ni\n0.372253 0.122449 0.997371 Ni\n0.226610 0.773390 0.500000 Ni\n0.727171 0.272829 0.000000 Ni\n0.272228 0.727772 0.000000 Ni\n0.777156 0.728913 0.751329 Ni\n0.271087 0.222844 0.248671 Ni\n0.376021 0.125146 0.501750 Ni\n0.877551 0.627747 0.002629 Ni\n0.371841 0.623355 0.247125 Ni\n0.488161 0.511839 0.500000 Ni\n0.726099 0.771968 0.249061 Ni\n0.875996 0.125666 0.246107 Ni\n0.874854 0.623979 0.498250 Ni\n0.773083 0.226917 0.500000 Ni\n0.874334 0.124004 0.753893 Ni\n0.174355 0.923596 0.797202 As\n0.076404 0.825645 0.202798 As\n0.078095 0.328774 0.047682 As\n0.501406 0.498594 0.000000 As\n0.999987 0.500750 0.751112 As\n0.499250 0.000013 0.248888 As\n0.169621 0.423304 0.451195 As\n0.671226 0.921905 0.952318 As\n0.670753 0.418316 0.299361 As\n0.581684 0.329247 0.700639 As\n0.576696 0.830379 0.548805 As\n0.998548 0.001452 0.500000 As\n0.081697 0.697373 0.093547 O\n0.219286 0.101768 0.855113 O\n0.302627 0.918303 0.906453 O\n0.062648 0.268030 0.881380 O\n0.178187 0.590593 0.827764 O\n0.060235 0.767628 0.370385 O\n0.558846 0.270002 0.867595 O\n0.221204 0.014678 0.164075 O\n0.382168 0.467731 0.864378 O\n0.085093 0.202769 0.159635 O\n0.032901 0.619807 0.614152 O\n0.407588 0.317613 0.076331 O\n0.533034 0.124412 0.115468 O\n0.223706 0.517343 0.085044 O\n0.482657 0.776294 0.914956 O\n0.380193 0.967099 0.385848 O\n0.178902 0.092805 0.424569 O\n0.875588 0.466966 0.884532 O\n0.682387 0.592412 0.923669 O\n0.797231 0.914907 0.840365 O\n0.310841 0.416649 0.354502 O\n0.532269 0.617832 0.135622 O\n0.032817 0.122582 0.636416 O\n0.232372 0.939765 0.629615 O\n0.985322 0.778796 0.835925 O\n0.480372 0.275881 0.338182 O\n0.729998 0.441154 0.132405 O\n0.409407 0.821813 0.172236 O\n0.211342 0.596895 0.389370 O\n0.713535 0.098574 0.890507 O\n0.254303 0.445788 0.611348 O\n0.731970 0.937352 0.118620 O\n0.416446 0.312311 0.628218 O\n0.583417 0.197662 0.596013 O\n0.898232 0.780714 0.144887 O\n0.687689 0.583554 0.371782 O\n0.802338 0.416583 0.403987 O\n0.554212 0.745697 0.388652 O\n0.901426 0.286465 0.109493 O\n0.403105 0.788658 0.610630 O\n0.677795 0.084931 0.327265 O\n0.724119 0.519628 0.661818 O\n0.877418 0.967183 0.363584 O\n0.583351 0.689159 0.645498 O\n0.907195 0.821098 0.575431 O\n0.725578 0.015267 0.585009 O\n0.984733 0.274422 0.414991 O\n0.915069 0.322205 0.672735 O\n",
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"formula_full": "Ni17 As12 O48",
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"spacegroup": 5
},
{
"id": "mp-774775",
"created_at": "2022-09-04T14:39:45.227612Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.131296 0.000000 0.000000\n-1.507497 8.004849 0.000000\n-0.237787 -0.266768 9.154004\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.146090 0.600851 0.754513 Na\n0.850377 0.896032 0.754988 Na\n0.149623 0.103968 0.245012 Na\n0.853910 0.399149 0.245487 Na\n0.273724 0.021939 0.659595 Mn\n0.760768 0.512320 0.655428 Mn\n0.239232 0.487680 0.344572 Mn\n0.726276 0.978061 0.340405 Mn\n0.484846 0.737458 0.566785 P\n0.982951 0.231296 0.565970 P\n0.515154 0.262542 0.433215 P\n0.017049 0.768704 0.434030 P\n0.737001 0.491972 0.918427 C\n0.240115 0.986134 0.920524 C\n0.262999 0.508028 0.081573 C\n0.759885 0.013866 0.079476 C\n0.276313 0.518705 0.948780 O\n0.777774 0.034136 0.948021 O\n0.351777 0.099511 0.860159 O\n0.851693 0.602538 0.852589 O\n0.641326 0.396494 0.819017 O\n0.144478 0.892464 0.815748 O\n0.619386 0.677136 0.665410 O\n0.110503 0.167582 0.668493 O\n0.416920 0.858971 0.672402 O\n0.925315 0.368306 0.663116 O\n0.338569 0.588779 0.526500 O\n0.443060 0.184729 0.573117 O\n0.941158 0.694984 0.576912 O\n0.835675 0.084969 0.525053 O\n0.661431 0.411221 0.473500 O\n0.556940 0.815271 0.426883 O\n0.058842 0.305016 0.423088 O\n0.164325 0.915031 0.474947 O\n0.583080 0.141029 0.327598 O\n0.380614 0.322864 0.334590 O\n0.074685 0.631694 0.336884 O\n0.889497 0.832418 0.331507 O\n0.358674 0.603506 0.180983 O\n0.855522 0.107536 0.184252 O\n0.648223 0.900489 0.139841 O\n0.148307 0.397462 0.147411 O\n0.723687 0.481295 0.051220 O\n0.222226 0.965864 0.051979 O\n",
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