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{
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{
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{
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{
"id": "mp-1204636",
"created_at": "2022-09-04T14:46:52.134560Z",
"structure_string": "H32 C4 N20 Cl4 O12\n1.0\n7.950752 0.000000 0.000000\n0.000000 12.889560 0.000000\n-3.970415 0.000000 6.932805\nH C N Cl O\n32 4 20 4 12\ndirect\n0.167237 0.343713 0.054427 H\n0.167237 0.156287 0.554427 H\n0.832763 0.656287 0.945573 H\n0.832763 0.843713 0.445573 H\n0.461484 0.382009 0.397801 H\n0.461484 0.117991 0.897801 H\n0.538516 0.617991 0.602199 H\n0.538516 0.882009 0.102199 H\n0.295569 0.465262 0.401628 H\n0.295569 0.034738 0.901628 H\n0.704431 0.534738 0.598372 H\n0.704431 0.965262 0.098372 H\n0.246437 0.336698 0.372532 H\n0.246437 0.163302 0.872532 H\n0.753563 0.663302 0.627468 H\n0.753563 0.836698 0.127468 H\n0.251776 0.556432 0.826182 H\n0.251776 0.943568 0.326182 H\n0.748224 0.443568 0.173818 H\n0.748224 0.056432 0.673818 H\n0.094656 0.450187 0.782258 H\n0.094656 0.049813 0.282258 H\n0.905344 0.549813 0.217742 H\n0.905344 0.950187 0.717742 H\n0.953376 0.216966 0.248107 H\n0.953376 0.283034 0.748107 H\n0.046624 0.783034 0.751893 H\n0.046624 0.716966 0.251893 H\n0.975403 0.297923 0.407669 H\n0.975403 0.202077 0.907669 H\n0.024597 0.702077 0.592331 H\n0.024597 0.797923 0.092331 H\n0.282110 0.490325 0.067801 C\n0.282110 0.009675 0.567801 C\n0.717890 0.509675 0.932199 C\n0.717890 0.990325 0.432199 C\n0.415604 0.552016 0.206651 N\n0.415604 0.947984 0.706651 N\n0.584396 0.447984 0.793349 N\n0.584396 0.052016 0.293349 N\n0.485200 0.635096 0.156622 N\n0.485200 0.864904 0.656622 N\n0.514800 0.364904 0.843378 N\n0.514800 0.135096 0.343378 N\n0.217391 0.411352 0.136339 N\n0.217391 0.088648 0.636339 N\n0.782609 0.588648 0.863661 N\n0.782609 0.911352 0.363661 N\n0.313799 0.397270 0.339525 N\n0.313799 0.102730 0.839525 N\n0.686201 0.602730 0.660475 N\n0.686201 0.897270 0.160475 N\n0.205813 0.497116 0.877720 N\n0.205813 0.002884 0.377720 N\n0.794187 0.502884 0.122280 N\n0.794187 0.997116 0.622280 N\n0.810374 0.106767 0.028514 Cl\n0.810374 0.393233 0.528514 Cl\n0.189626 0.893233 0.971486 Cl\n0.189626 0.606767 0.471486 Cl\n0.432742 0.659687 0.985324 O\n0.432742 0.840313 0.485324 O\n0.567258 0.340313 0.014676 O\n0.567258 0.159687 0.514676 O\n0.610852 0.686451 0.296262 O\n0.610852 0.813549 0.796262 O\n0.389148 0.313549 0.703738 O\n0.389148 0.186451 0.203738 O\n0.050408 0.254445 0.366277 O\n0.050408 0.245555 0.866277 O\n0.949592 0.745555 0.633723 O\n0.949592 0.754445 0.133723 O\n",
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{
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{
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{
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"elements": [
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],
"chemical_system": "C-Ca-O",
"density": 2.546901642574381,
"density_atomic": 0.07662241611418952,
"volume": 1174.5909952235652,
"volume_molar": 7.859502565183107,
"formula_full": "Ca18 C18 O54",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:42.845000Z",
"spacegroup": 179
},
{
"id": "mp-831077",
"created_at": "2022-09-04T14:46:41.979321Z",
"structure_string": "Li12 Mn4 B8 S2 O32\n1.0\n0.000000 6.632109 6.632109\n6.632109 0.000000 6.632109\n6.632109 6.632109 0.000000\nLi Mn B S O\n12 4 8 2 32\ndirect\n0.529993 0.970007 0.970007 Li\n0.529993 0.529993 0.970007 Li\n0.279993 0.279993 0.720007 Li\n0.970007 0.529993 0.529993 Li\n0.720007 0.279993 0.720007 Li\n0.279993 0.720007 0.279993 Li\n0.529993 0.970007 0.529993 Li\n0.970007 0.529993 0.970007 Li\n0.279993 0.720007 0.720007 Li\n0.720007 0.279993 0.279993 Li\n0.720007 0.720007 0.279993 Li\n0.970007 0.970007 0.529993 Li\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.274934 0.908355 0.908355 B\n0.341645 0.341645 0.975066 B\n0.341645 0.341645 0.341645 B\n0.908355 0.274934 0.908355 B\n0.341645 0.975066 0.341645 B\n0.908355 0.908355 0.908355 B\n0.975066 0.341645 0.341645 B\n0.908355 0.908355 0.274934 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.565209 0.565209 0.304372 O\n0.565209 0.565209 0.565209 O\n0.565209 0.304372 0.565209 O\n0.204963 0.497416 0.325581 O\n0.304372 0.565209 0.565209 O\n0.497416 0.204963 0.972040 O\n0.972040 0.325581 0.497416 O\n0.325581 0.497416 0.972040 O\n0.277960 0.045037 0.924419 O\n0.045037 0.277960 0.752584 O\n0.497416 0.325581 0.204963 O\n0.204963 0.325581 0.972040 O\n0.277960 0.752584 0.045037 O\n0.924419 0.045037 0.752584 O\n0.497416 0.972040 0.325581 O\n0.325581 0.972040 0.204963 O\n0.924419 0.277960 0.045037 O\n0.325581 0.204963 0.497416 O\n0.752584 0.277960 0.924419 O\n0.972040 0.497416 0.204963 O\n0.045037 0.924419 0.277960 O\n0.752584 0.924419 0.045037 O\n0.204963 0.972040 0.497416 O\n0.972040 0.204963 0.325581 O\n0.924419 0.752584 0.277960 O\n0.277960 0.924419 0.752584 O\n0.752584 0.045037 0.277960 O\n0.945628 0.684791 0.684791 O\n0.045037 0.752584 0.924419 O\n0.684791 0.945628 0.684791 O\n0.684791 0.684791 0.684791 O\n0.684791 0.684791 0.945628 O\n",
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}
]
}