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{
"id": "mp-1030325",
"created_at": "2022-09-04T14:44:18.640098Z",
"structure_string": "Te6 Mo3 W1 Se2\n1.0\n1.749634 -3.030455 0.000000\n1.749634 3.030455 0.000000\n0.000000 0.000000 39.559892\nTe Mo W Se\n6 3 1 2\ndirect\n0.333333 0.666667 0.328114 Te\n0.333333 0.666667 0.704126 Te\n0.666667 0.333333 0.047617 Te\n0.666667 0.333333 0.140229 Te\n0.333333 0.666667 0.235500 Te\n0.333333 0.666667 0.610926 Te\n0.333333 0.666667 0.093901 Mo\n0.333333 0.666667 0.469661 Mo\n0.666667 0.333333 0.281826 Mo\n0.666667 0.333333 0.657531 W\n0.666667 0.333333 0.428738 Se\n0.666667 0.333333 0.510577 Se\n",
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{
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"structure_string": "Be1 Si1 Rh2\n1.0\n0.000000 2.872530 2.872530\n2.872530 0.000000 2.872530\n2.872530 2.872530 0.000000\nBe Si Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Yb8 Zr6 O24\n1.0\n6.390339 0.000000 0.000000\n-1.157841 6.372182 0.000000\n-1.912684 -2.431047 12.498540\nYb Zr O\n8 6 24\ndirect\n0.390505 0.858911 0.100387 Yb\n0.294998 0.605361 0.817662 Yb\n0.287776 0.607173 0.317921 Yb\n0.861376 0.714556 0.447012 Yb\n0.705002 0.394639 0.182338 Yb\n0.138624 0.285444 0.552988 Yb\n0.609495 0.141089 0.899613 Yb\n0.712224 0.392827 0.682079 Yb\n0.996707 0.989273 0.249548 Zr\n0.377934 0.860355 0.606614 Zr\n0.003293 0.010727 0.750452 Zr\n0.856385 0.708807 0.942153 Zr\n0.143615 0.291193 0.057847 Zr\n0.622066 0.139645 0.393386 Zr\n0.322270 0.942641 0.774343 O\n0.035726 0.920751 0.087373 O\n0.323123 0.968174 0.290293 O\n0.577397 0.812899 0.959722 O\n0.070277 0.929597 0.594347 O\n0.938549 0.697364 0.790732 O\n0.553489 0.847805 0.469652 O\n0.155782 0.558586 0.972756 O\n0.398621 0.540898 0.156948 O\n0.940713 0.686627 0.278107 O\n0.190052 0.596430 0.481998 O\n0.601379 0.459102 0.843052 O\n0.421226 0.573192 0.650638 O\n0.844218 0.441414 0.027244 O\n0.061451 0.302636 0.209268 O\n0.578774 0.426808 0.349362 O\n0.809948 0.403570 0.518002 O\n0.422603 0.187101 0.040278 O\n0.059287 0.313373 0.721893 O\n0.964274 0.079249 0.912627 O\n0.446511 0.152195 0.530348 O\n0.677730 0.057359 0.225657 O\n0.929723 0.070403 0.405653 O\n0.676877 0.031826 0.709707 O\n",
"nsites": 38,
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"elements": [
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],
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"formula_full": "Yb8 Zr6 O24",
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"spacegroup": 2
},
{
"id": "mp-1147711",
"created_at": "2022-09-04T14:44:18.652566Z",
"structure_string": "Ba4 Pd3 Br1 O6\n1.0\n-4.102744 4.102744 4.102744\n4.102744 -4.102744 4.102744\n4.102744 4.102744 -4.102744\nBa Pd Br O\n4 3 1 6\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Br\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
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"density": 6.278575979110546,
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"volume": 276.23789021581547,
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"formula_full": "Ba4 Pd3 Br1 O6",
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"energy": -81.24048351,
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"spacegroup": 229
},
{
"id": "mp-1212924",
"created_at": "2022-09-04T14:44:18.656863Z",
"structure_string": "Er16 Cd4 Ni4\n1.0\n0.000000 6.705680 6.705680\n6.705680 0.000000 6.705680\n6.705680 6.705680 0.000000\nEr Cd Ni\n16 4 4\ndirect\n0.349371 0.349371 0.349371 Er\n0.349371 0.349371 0.951888 Er\n0.349371 0.951888 0.349371 Er\n0.951888 0.349371 0.349371 Er\n0.810419 0.189581 0.189581 Er\n0.189581 0.810419 0.810419 Er\n0.189581 0.810419 0.189581 Er\n0.810419 0.189581 0.810419 Er\n0.189581 0.189581 0.810419 Er\n0.810419 0.810419 0.189581 Er\n0.937029 0.562971 0.562971 Er\n0.562971 0.937029 0.937029 Er\n0.562971 0.937029 0.562971 Er\n0.937029 0.562971 0.937029 Er\n0.562971 0.562971 0.937029 Er\n0.937029 0.937029 0.562971 Er\n0.581757 0.581757 0.581757 Cd\n0.581757 0.581757 0.254728 Cd\n0.581757 0.254728 0.581757 Cd\n0.254728 0.581757 0.581757 Cd\n0.142473 0.142473 0.142473 Ni\n0.142473 0.142473 0.572581 Ni\n0.142473 0.572581 0.142473 Ni\n0.572581 0.142473 0.142473 Ni\n",
"nsites": 24,
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],
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"density": 9.253424548995586,
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"volume": 603.0571485149809,
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"formula_full": "Er16 Cd4 Ni4",
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"spacegroup": 216
},
{
"id": "mp-1308819",
"created_at": "2022-09-04T14:44:18.660987Z",
"structure_string": "Li3 Cr2 Co2 O8\n1.0\n-2.966549 2.961702 -4.078736\n2.999206 3.032297 4.081698\n5.989154 0.060950 -0.019355\nLi Cr Co O\n3 2 2 8\ndirect\n0.500099 0.000062 0.500012 Li\n0.500014 0.499957 0.000118 Li\n0.000161 0.500050 0.500064 Li\n0.999764 0.000070 0.999795 Cr\n0.999915 0.500068 0.999670 Cr\n0.000069 0.000065 0.500019 Co\n0.499960 0.999827 0.000225 Co\n0.765097 0.240021 0.247543 O\n0.235063 0.759945 0.752532 O\n0.239844 0.214018 0.775886 O\n0.760172 0.785848 0.224215 O\n0.218238 0.226054 0.229694 O\n0.225222 0.758899 0.217442 O\n0.774688 0.241188 0.782515 O\n0.781696 0.773928 0.770269 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.192553400187304,
"density_atomic": 0.10217046525277361,
"volume": 146.8134647609701,
"volume_molar": 5.894209001692412,
"formula_full": "Li3 Cr2 Co2 O8",
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{
"id": "mp-1222818",
"created_at": "2022-09-04T14:44:18.730245Z",
"structure_string": "La1 Gd1 N2\n1.0\n3.648086 0.000000 0.000000\n0.000000 3.648086 0.000000\n0.000000 0.000000 5.154422\nLa Gd N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
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{
"id": "mp-1100009",
"created_at": "2022-09-04T14:44:18.757077Z",
"structure_string": "Sr16 Ca16 Fe4 Co28 O80\n1.0\n0.050726 -0.004110 10.766386\n11.186751 0.002935 0.052473\n-5.614578 15.590713 -5.414758\nSr Ca Fe Co O\n16 16 4 28 80\ndirect\n0.304944 0.561854 0.609318 Sr\n0.808327 0.060398 0.608945 Sr\n0.808282 0.562686 0.611349 Sr\n0.193068 0.435577 0.385139 Sr\n0.194020 0.438963 0.892719 Sr\n0.693788 0.435893 0.383879 Sr\n0.696680 0.936304 0.384394 Sr\n0.698995 0.938093 0.890889 Sr\n0.058945 0.293124 0.608392 Sr\n0.059458 0.801780 0.610449 Sr\n0.555473 0.295588 0.609688 Sr\n0.557168 0.799337 0.611108 Sr\n0.441848 0.198230 0.385064 Sr\n0.447798 0.203041 0.888950 Sr\n0.947556 0.198344 0.385696 Sr\n0.945108 0.200236 0.889653 Sr\n0.307948 0.065919 0.110405 Ca\n0.306158 0.063075 0.603672 Ca\n0.302770 0.570693 0.112442 Ca\n0.803294 0.067491 0.111008 Ca\n0.804281 0.569704 0.112957 Ca\n0.198956 0.933197 0.390422 Ca\n0.198568 0.932772 0.894202 Ca\n0.696600 0.433338 0.894417 Ca\n0.056076 0.290836 0.111474 Ca\n0.056374 0.793145 0.112161 Ca\n0.551377 0.292392 0.109902 Ca\n0.550521 0.794583 0.109266 Ca\n0.443376 0.705264 0.389096 Ca\n0.442445 0.713762 0.894273 Ca\n0.949232 0.709141 0.389531 Ca\n0.946346 0.709435 0.895001 Ca\n0.107424 0.596673 0.753469 Fe\n0.610919 0.592348 0.755151 Fe\n0.363159 0.412276 0.754857 Fe\n0.357766 0.909415 0.751834 Fe\n0.011433 0.001505 0.007412 Co\n0.004941 0.997798 0.496362 Co\n0.006805 0.504661 0.006277 Co\n0.002277 0.500326 0.498069 Co\n0.506715 0.000194 0.005279 Co\n0.502237 0.997375 0.496330 Co\n0.506207 0.504244 0.003627 Co\n0.502465 0.499640 0.499007 Co\n0.258512 0.253669 0.007399 Co\n0.252854 0.246859 0.498215 Co\n0.255926 0.752873 0.003913 Co\n0.253353 0.749789 0.498163 Co\n0.760418 0.257295 0.011776 Co\n0.752081 0.248455 0.496339 Co\n0.757253 0.750898 0.002840 Co\n0.751467 0.746536 0.492878 Co\n0.107218 0.086511 0.244967 Co\n0.114051 0.092906 0.752529 Co\n0.106778 0.596444 0.246967 Co\n0.606676 0.088824 0.244771 Co\n0.607629 0.097320 0.748616 Co\n0.605775 0.593574 0.245009 Co\n0.356432 0.409002 0.246249 Co\n0.355610 0.900266 0.247632 Co\n0.857349 0.409864 0.246884 Co\n0.858020 0.409539 0.755552 Co\n0.860135 0.900010 0.244667 Co\n0.865624 0.904988 0.752694 Co\n0.127345 0.116029 0.489090 O\n0.135615 0.129032 0.994622 O\n0.120348 0.624608 0.485911 O\n0.121901 0.631139 0.992867 O\n0.624338 0.122709 0.491222 O\n0.635262 0.136238 0.998419 O\n0.619980 0.623160 0.484876 O\n0.628302 0.633138 0.990310 O\n0.128766 0.389380 0.017731 O\n0.131866 0.374446 0.505771 O\n0.133147 0.886927 0.012362 O\n0.133190 0.878756 0.502576 O\n0.633323 0.392868 0.017437 O\n0.626238 0.381347 0.502630 O\n0.634212 0.890638 0.016339 O\n0.633217 0.866969 0.500414 O\n0.368107 0.114422 0.487489 O\n0.382596 0.111576 0.993251 O\n0.377712 0.616806 0.489059 O\n0.381269 0.616680 0.994574 O\n0.875651 0.118203 0.492040 O\n0.885020 0.113629 0.997700 O\n0.869093 0.627594 0.488992 O\n0.875238 0.607152 0.991450 O\n0.379535 0.377828 0.016034 O\n0.377922 0.375777 0.505653 O\n0.386403 0.880279 0.016381 O\n0.379798 0.876315 0.503645 O\n0.878525 0.376061 0.014832 O\n0.877301 0.378009 0.504244 O\n0.885703 0.873222 0.016568 O\n0.882709 0.875917 0.502514 O\n0.095677 0.100098 0.140416 O\n0.091378 0.086599 0.643851 O\n0.085672 0.605710 0.140406 O\n0.075952 0.594769 0.640618 O\n0.589849 0.105565 0.140906 O\n0.579756 0.087498 0.638926 O\n0.586845 0.606971 0.140181 O\n0.581525 0.590689 0.641790 O\n0.433241 0.405552 0.353365 O\n0.451489 0.407456 0.865888 O\n0.436765 0.899906 0.355883 O\n0.449104 0.900756 0.862476 O\n0.932462 0.406074 0.353530 O\n0.941838 0.402980 0.862191 O\n0.939556 0.900457 0.352906 O\n0.949032 0.901092 0.861661 O\n0.342327 0.287485 0.142242 O\n0.337718 0.290331 0.647056 O\n0.336466 0.786080 0.142257 O\n0.329495 0.794062 0.641198 O\n0.846521 0.288831 0.143172 O\n0.832182 0.305650 0.647621 O\n0.842161 0.782635 0.139861 O\n0.832593 0.798762 0.643600 O\n0.182546 0.198634 0.350269 O\n0.192238 0.207274 0.859895 O\n0.193232 0.704875 0.352711 O\n0.203552 0.714438 0.861188 O\n0.684201 0.194485 0.353007 O\n0.685252 0.210320 0.857057 O\n0.694956 0.697879 0.352574 O\n0.708025 0.710146 0.862659 O\n0.426057 0.054329 0.240427 O\n0.425337 0.062779 0.744070 O\n0.426027 0.569245 0.247146 O\n0.433116 0.574743 0.759764 O\n0.925691 0.056248 0.238887 O\n0.936208 0.061944 0.750895 O\n0.926611 0.569940 0.248173 O\n0.933255 0.573147 0.761258 O\n0.174336 0.433407 0.239560 O\n0.183703 0.439275 0.752409 O\n0.175234 0.926945 0.247756 O\n0.183778 0.934701 0.760675 O\n0.674061 0.430708 0.237785 O\n0.677713 0.434034 0.759398 O\n0.678368 0.928355 0.238838 O\n0.687981 0.943020 0.753010 O\n",
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"volume": 1877.6465493304524,
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"formula_full": "Sr16 Ca16 Fe4 Co28 O80",
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