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{
"id": "mp-569202",
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"nsites": 84,
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"elements": [
"Ca",
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],
"chemical_system": "Ca-Mg-Sb",
"density": 4.143336079449503,
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"volume": 2477.148590102528,
"volume_molar": 17.759211301229723,
"formula_full": "Ca40 Mg8 Sb36",
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"formula_anonymous": "A2B9C10",
"energy": -326.42701069,
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"updated_at": "2021-11-28T01:35:45.166000Z",
"spacegroup": 136
},
{
"id": "mp-1184018",
"created_at": "2022-09-04T14:42:10.322393Z",
"structure_string": "Cu1 Au3\n1.0\n-2.011343 2.011343 4.128371\n2.011343 -2.011343 4.128371\n2.011343 2.011343 -4.128371\nCu Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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"elements": [
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"density": 16.267159835275024,
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"volume": 66.80531048115715,
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"formula_full": "Cu1 Au3",
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},
{
"id": "mp-1097564",
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"structure_string": "Zr2 Co1 Re1\n1.0\n-4.660660 5.528775 7.597624\n4.660660 -5.528775 7.597624\n4.660660 5.528775 -7.597624\nZr Co Re\n2 1 1\ndirect\n0.000000 0.245806 0.245806 Zr\n0.000000 0.754194 0.754194 Zr\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Re\n",
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"elements": [
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"volume": 783.0944143359688,
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"formula_full": "Zr2 Co1 Re1",
"formula_reduced": "Zr2CoRe",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-676275",
"created_at": "2022-09-04T14:42:10.326821Z",
"structure_string": "Nd2 Pb5 F16\n1.0\n2.056154 3.683874 0.000000\n-2.056154 3.683874 0.000000\n0.000000 2.112957 24.710023\nNd Pb F\n2 5 16\ndirect\n0.053256 0.053256 0.308009 Nd\n0.644007 0.644007 0.159855 Nd\n0.034610 0.034610 0.016621 Pb\n0.429682 0.429682 0.871938 Pb\n0.810524 0.810524 0.731501 Pb\n0.676621 0.676621 0.450231 Pb\n0.306365 0.306365 0.587420 Pb\n0.776351 0.776351 0.834162 F\n0.084475 0.084475 0.907049 F\n0.182503 0.182503 0.698811 F\n0.486862 0.486862 0.769965 F\n0.659955 0.659955 0.622766 F\n0.015651 0.015651 0.549946 F\n0.022203 0.022203 0.406904 F\n0.343770 0.343770 0.480424 F\n0.678201 0.678201 0.253856 F\n0.372383 0.372383 0.309709 F\n0.702190 0.702190 0.353726 F\n0.000754 0.000754 0.115213 F\n0.017352 0.017352 0.214715 F\n0.325355 0.325355 0.158747 F\n0.375766 0.375766 0.982925 F\n0.686300 0.686300 0.059796 F\n",
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"elements": [
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"energy": -133.69112317,
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},
{
"id": "mp-540469",
"created_at": "2022-09-04T14:42:10.349735Z",
"structure_string": "Li2 Co3 P4 O14\n1.0\n5.524781 0.000000 0.000000\n2.653317 6.380649 0.000000\n0.983184 1.738915 7.128140\nLi Co P O\n2 3 4 14\ndirect\n0.641406 0.026411 0.688742 Li\n0.358594 0.973589 0.311258 Li\n0.808667 0.484466 0.683638 Co\n0.191333 0.515534 0.316362 Co\n0.000000 0.000000 0.000000 Co\n0.799826 0.268619 0.342571 P\n0.651285 0.689619 0.063005 P\n0.200174 0.731381 0.657429 P\n0.348715 0.310381 0.936995 P\n0.634912 0.222842 0.858021 O\n0.742450 0.434452 0.137607 O\n0.838610 0.763975 0.142392 O\n0.257550 0.565548 0.862393 O\n0.968218 0.059925 0.286497 O\n0.161390 0.236025 0.857608 O\n0.540004 0.271989 0.447063 O\n0.671600 0.726699 0.851216 O\n0.057618 0.643725 0.550271 O\n0.459996 0.728011 0.552937 O\n0.365088 0.777158 0.141979 O\n0.328400 0.273301 0.148784 O\n0.031782 0.940075 0.713503 O\n0.942382 0.356275 0.449729 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Co-Li-O-P",
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"formula_full": "Li2 Co3 P4 O14",
"formula_reduced": "Li2Co3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -170.15176752000002,
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{
"id": "mp-1210276",
"created_at": "2022-09-04T14:42:10.328492Z",
"structure_string": "Na12 Ni2 S8 O32\n1.0\n-0.004630 0.000000 -8.366720\n0.000000 -9.281979 0.000000\n-9.075910 0.000000 4.038466\nNa Ni S O\n12 2 8 32\ndirect\n0.910283 0.848695 0.553596 Na\n0.089717 0.151305 0.446404 Na\n0.589717 0.348695 0.446404 Na\n0.410283 0.651305 0.553596 Na\n0.532683 0.984657 0.689322 Na\n0.467317 0.015343 0.310678 Na\n0.967317 0.484657 0.310678 Na\n0.032683 0.515343 0.689322 Na\n0.815995 0.362243 0.889609 Na\n0.184005 0.637757 0.110391 Na\n0.684005 0.862243 0.110391 Na\n0.315995 0.137757 0.889609 Na\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.775399 0.694817 0.860313 S\n0.224601 0.305183 0.139687 S\n0.724601 0.194817 0.139687 S\n0.275399 0.805183 0.860313 S\n0.652170 0.646888 0.336831 S\n0.347830 0.353112 0.663169 S\n0.847830 0.146888 0.663169 S\n0.152170 0.853112 0.336831 S\n0.845150 0.816148 0.969731 O\n0.154850 0.183852 0.030269 O\n0.654850 0.316148 0.030269 O\n0.345150 0.683852 0.969731 O\n0.923098 0.603506 0.864681 O\n0.076902 0.396494 0.135319 O\n0.576902 0.103506 0.135319 O\n0.423098 0.896494 0.864681 O\n0.998963 0.915737 0.353201 O\n0.001037 0.084263 0.646799 O\n0.501037 0.415737 0.646799 O\n0.498963 0.584263 0.353201 O\n0.678520 0.755334 0.711269 O\n0.321480 0.244666 0.288731 O\n0.821480 0.255334 0.288731 O\n0.178520 0.744666 0.711269 O\n0.658634 0.606004 0.906387 O\n0.341366 0.393996 0.093613 O\n0.841366 0.106004 0.093613 O\n0.158634 0.893996 0.906387 O\n0.817321 0.602897 0.461471 O\n0.182679 0.397103 0.538529 O\n0.682679 0.102897 0.538529 O\n0.317321 0.897103 0.461471 O\n0.334817 0.406884 0.802143 O\n0.665183 0.593116 0.197857 O\n0.165183 0.906884 0.197857 O\n0.834817 0.093116 0.802143 O\n0.859383 0.306862 0.670003 O\n0.140617 0.693138 0.329997 O\n0.640617 0.806862 0.329997 O\n0.359383 0.193138 0.670003 O\n",
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],
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"formula_full": "Na12 Ni2 S8 O32",
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"spacegroup": 14
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{
"id": "mp-8607",
"created_at": "2022-09-04T14:42:10.331922Z",
"structure_string": "Na1 Cu4 Sb2\n1.0\n8.513932 -2.141485 0.000000\n8.513932 2.141485 0.000000\n7.975290 0.000000 3.669842\nNa Cu Sb\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.142509 0.142509 0.142509 Cu\n0.857491 0.857491 0.857491 Cu\n0.449433 0.449433 0.449433 Cu\n0.550567 0.550567 0.550567 Cu\n0.249370 0.249370 0.249370 Sb\n0.750630 0.750630 0.750630 Sb\n",
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],
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"formula_full": "Na1 Cu4 Sb2",
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{
"id": "mp-1234578",
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"structure_string": "Mg1 V4 Sb2 P6 O24\n1.0\n9.088937 0.167051 0.131839\n4.721383 7.770572 0.133153\n4.732178 2.721167 7.280212\nMg V Sb P O\n1 4 2 6 24\ndirect\n0.250107 0.249811 0.250057 Mg\n0.133651 0.134373 0.133817 V\n0.365627 0.366437 0.366062 V\n0.650126 0.648850 0.645723 V\n0.850488 0.850598 0.854331 V\n0.000961 0.997647 0.996949 Sb\n0.501549 0.499290 0.503619 Sb\n0.034166 0.750197 0.466287 P\n0.465335 0.034720 0.749955 P\n0.749810 0.466025 0.033503 P\n0.251044 0.548048 0.952767 P\n0.547412 0.952777 0.250304 P\n0.951771 0.248666 0.547141 P\n0.119260 0.288318 0.502631 O\n0.290635 0.502604 0.120166 O\n0.047668 0.902635 0.265164 O\n0.504656 0.122109 0.285313 O\n0.982477 0.833074 0.602061 O\n0.234080 0.596934 0.453324 O\n0.262749 0.048916 0.901916 O\n0.450709 0.237584 0.598238 O\n0.210450 0.381049 0.997732 O\n0.596991 0.452901 0.234018 O\n0.086004 0.736623 0.928529 O\n0.378110 0.995596 0.215039 O\n0.597623 0.983406 0.836552 O\n0.903382 0.266520 0.046303 O\n0.417926 0.570735 0.764609 O\n0.834210 0.601339 0.983640 O\n0.573060 0.765945 0.417689 O\n0.734399 0.926656 0.083291 O\n0.763435 0.413721 0.572168 O\n0.996708 0.210280 0.379224 O\n0.517304 0.902152 0.663641 O\n0.928996 0.081292 0.734907 O\n0.667431 0.517217 0.897239 O\n0.899691 0.664953 0.516089 O\n",
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{
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{
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}