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{
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{
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{
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{
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{
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"structure_string": "Sn1 H22 C6 N2 Cl4\n1.0\n6.600147 0.000000 0.000000\n-0.544324 7.402713 0.000000\n-1.107279 -2.830087 7.918743\nSn H C N Cl\n1 22 6 2 4\ndirect\n0.500000 0.500000 0.500000 Sn\n0.253407 0.707459 0.210455 H\n0.746593 0.292541 0.789545 H\n0.930547 0.822303 0.138322 H\n0.069453 0.177697 0.861678 H\n0.062536 0.062831 0.221317 H\n0.937464 0.937169 0.778683 H\n0.114366 0.374868 0.531183 H\n0.885634 0.625132 0.468817 H\n0.278898 0.457345 0.733242 H\n0.721102 0.542655 0.266758 H\n0.295061 0.225331 0.585176 H\n0.704939 0.774669 0.414824 H\n0.168929 0.728568 0.929105 H\n0.831071 0.271432 0.070895 H\n0.039411 0.925128 0.358769 H\n0.960589 0.074872 0.641231 H\n0.441294 0.761128 0.005113 H\n0.558706 0.238872 0.994887 H\n0.307980 0.965053 0.009977 H\n0.692020 0.034947 0.990023 H\n0.375598 0.933714 0.282654 H\n0.624402 0.066286 0.717346 H\n0.056882 0.918923 0.230568 C\n0.943118 0.081077 0.769432 C\n0.296077 0.822685 0.022203 C\n0.703923 0.177315 0.977797 C\n0.266121 0.372668 0.599557 C\n0.733879 0.627332 0.400443 C\n0.254627 0.841967 0.194997 N\n0.745373 0.158033 0.805003 N\n0.255119 0.410669 0.199936 Cl\n0.744881 0.589331 0.800064 Cl\n0.649436 0.165663 0.396051 Cl\n0.350564 0.834337 0.603949 Cl\n",
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"elements": [
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],
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"formula_full": "Sn1 H22 C6 N2 Cl4",
"formula_reduced": "SnH22C6(NCl2)2",
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},
{
"id": "mp-504211",
"created_at": "2022-09-04T14:47:39.459656Z",
"structure_string": "Li2 Sn2 P6 O18\n1.0\n6.862799 0.000000 0.000000\n0.960144 7.270658 0.000000\n1.405754 0.645019 7.360720\nLi Sn P O\n2 2 6 18\ndirect\n0.447642 0.826521 0.823516 Li\n0.552358 0.173479 0.176484 Li\n0.948734 0.766303 0.853852 Sn\n0.051266 0.233697 0.146148 Sn\n0.769281 0.839655 0.441845 P\n0.152437 0.719831 0.224455 P\n0.586842 0.614374 0.217123 P\n0.413158 0.385626 0.782877 P\n0.847563 0.280169 0.775545 P\n0.230719 0.160345 0.558155 P\n0.269065 0.989975 0.679405 O\n0.711912 0.839861 0.646046 O\n0.175871 0.887899 0.090466 O\n0.633321 0.748441 0.049569 O\n0.008957 0.771807 0.413171 O\n0.678840 0.667192 0.384431 O\n0.351992 0.654023 0.304192 O\n0.360351 0.587315 0.798274 O\n0.927180 0.437241 0.843396 O\n0.072820 0.562759 0.156604 O\n0.639649 0.412685 0.201726 O\n0.648008 0.345977 0.695808 O\n0.321160 0.332808 0.615569 O\n0.991043 0.228193 0.586829 O\n0.366679 0.251559 0.950431 O\n0.824129 0.112101 0.909534 O\n0.288088 0.160139 0.353954 O\n0.730935 0.010025 0.320595 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.2784754517864756,
"density_atomic": 0.07623646280250736,
"volume": 367.2783202512263,
"volume_molar": 7.899291938033014,
"formula_full": "Li2 Sn2 P6 O18",
"formula_reduced": "LiSn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -203.9717644,
"energy_per_atom": -7.284705871428572,
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"energy_uncorrected": -191.6057644,
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"updated_at": "2021-11-28T01:38:18.747000Z",
"spacegroup": 2
},
{
"id": "mp-998198",
"created_at": "2022-09-04T14:42:52.628182Z",
"structure_string": "Rb1 Ca1 Br3\n1.0\n4.061888 4.060041 0.000000\n-4.061888 4.060041 0.000000\n0.000000 0.008830 5.740419\nRb Ca Br\n1 1 3\ndirect\n0.001636 0.001636 0.998102 Rb\n0.504852 0.504852 0.483013 Ca\n0.504395 0.001539 0.485819 Br\n0.492299 0.492299 0.983957 Br\n0.001539 0.504395 0.485819 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.203440367813513,
"density_atomic": 0.02640815448418337,
"volume": 189.3354570837068,
"volume_molar": 22.80409546834043,
"formula_full": "Rb1 Ca1 Br3",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
"energy": -19.19678369,
"energy_per_atom": -3.839356738,
"energy_above_hull": null,
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"energy_uncorrected": -17.59478369,
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"total_magnetization": 2.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.562000Z",
"spacegroup": 8
},
{
"id": "mp-1199110",
"created_at": "2022-09-04T14:47:03.636360Z",
"structure_string": "Si4 H36 C12 N8 Cl12\n1.0\n11.739980 0.000000 0.000000\n0.000000 7.616994 0.000000\n0.000000 2.888331 10.535095\nSi H C N Cl\n4 36 12 8 12\ndirect\n0.304863 0.722378 0.254672 Si\n0.804863 0.277622 0.245328 Si\n0.695137 0.277622 0.745328 Si\n0.195137 0.722378 0.754672 Si\n0.419997 0.847715 0.458076 H\n0.919997 0.152285 0.041924 H\n0.580003 0.152285 0.541924 H\n0.080003 0.847715 0.958076 H\n0.319783 0.022401 0.456831 H\n0.819783 0.977599 0.043169 H\n0.680217 0.977599 0.543169 H\n0.180217 0.022401 0.956831 H\n0.447343 0.072656 0.363643 H\n0.947343 0.927344 0.136357 H\n0.552657 0.927344 0.636357 H\n0.052657 0.072656 0.863643 H\n0.109481 0.033893 0.295858 H\n0.609481 0.966107 0.204142 H\n0.890519 0.966107 0.704142 H\n0.390519 0.033893 0.795858 H\n0.196136 0.221629 0.309298 H\n0.696136 0.778371 0.190702 H\n0.803864 0.778371 0.690702 H\n0.303864 0.221629 0.809298 H\n0.125262 0.229774 0.163793 H\n0.625262 0.770226 0.336207 H\n0.874738 0.770226 0.836207 H\n0.374738 0.229774 0.663793 H\n0.383315 0.277275 0.178378 H\n0.883315 0.722725 0.321622 H\n0.616685 0.722725 0.821622 H\n0.116685 0.277275 0.678378 H\n0.412725 0.124607 0.081974 H\n0.912725 0.875393 0.418026 H\n0.587275 0.875393 0.918026 H\n0.087275 0.124607 0.581974 H\n0.298286 0.283636 0.042572 H\n0.798286 0.716364 0.457428 H\n0.701714 0.716364 0.957428 H\n0.201714 0.283636 0.542572 H\n0.379987 0.970780 0.397570 C\n0.879987 0.029220 0.102430 C\n0.620013 0.029220 0.602430 C\n0.120013 0.970780 0.897570 C\n0.169341 0.139316 0.244905 C\n0.669341 0.860684 0.255095 C\n0.830659 0.860684 0.755095 C\n0.330659 0.139316 0.744905 C\n0.344799 0.192545 0.121369 C\n0.844799 0.807455 0.378631 C\n0.655201 0.807455 0.878631 C\n0.155201 0.192545 0.621369 C\n0.323165 0.921474 0.292519 N\n0.823165 0.078526 0.207481 N\n0.676835 0.078526 0.707481 N\n0.176835 0.921474 0.792519 N\n0.265678 0.055901 0.195671 N\n0.765678 0.944099 0.304329 N\n0.734322 0.944099 0.804329 N\n0.234322 0.055901 0.695671 N\n0.374953 0.720065 0.082210 Cl\n0.874953 0.279935 0.417790 Cl\n0.625047 0.279935 0.917790 Cl\n0.125047 0.720065 0.582210 Cl\n0.137396 0.645904 0.247488 Cl\n0.637396 0.354096 0.252512 Cl\n0.862604 0.354096 0.752512 Cl\n0.362604 0.645904 0.747488 Cl\n0.384186 0.517749 0.389588 Cl\n0.884186 0.482251 0.110412 Cl\n0.615814 0.482251 0.610412 Cl\n0.115814 0.517749 0.889588 Cl\n",
"nsites": 72,
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],
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"density": 1.463411214852372,
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"volume_molar": 7.879666426774342,
"formula_full": "Si4 H36 C12 N8 Cl12",
"formula_reduced": "SiH9C3N2Cl3",
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"energy": -378.15463784,
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"updated_at": "2021-11-28T01:37:54.198000Z",
"spacegroup": 14
}
]
}