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{
"id": "mp-12436",
"created_at": "2022-09-04T14:48:22.569467Z",
"structure_string": "Rb8 Mn8 S12 O48\n1.0\n10.357462 0.000000 0.000000\n0.000000 10.357462 0.000000\n0.000000 0.000000 10.357462\nRb Mn S O\n8 8 12 48\ndirect\n0.799275 0.700725 0.299275 Rb\n0.700725 0.299275 0.799275 Rb\n0.299275 0.799275 0.700725 Rb\n0.200725 0.200725 0.200725 Rb\n0.433933 0.433933 0.433933 Rb\n0.933933 0.066067 0.566067 Rb\n0.066067 0.566067 0.933933 Rb\n0.566067 0.933933 0.066067 Rb\n0.914826 0.914826 0.914826 Mn\n0.585174 0.085174 0.414826 Mn\n0.085174 0.414826 0.585174 Mn\n0.414826 0.585174 0.085174 Mn\n0.654270 0.654270 0.654270 Mn\n0.154270 0.845730 0.345730 Mn\n0.845730 0.345730 0.154270 Mn\n0.345730 0.154270 0.845730 Mn\n0.626038 0.968018 0.731506 S\n0.126038 0.531982 0.268494 S\n0.373962 0.468018 0.768494 S\n0.531982 0.268494 0.126038 S\n0.768494 0.373962 0.468018 S\n0.268494 0.126038 0.531982 S\n0.968018 0.731506 0.626038 S\n0.731506 0.626038 0.968018 S\n0.468018 0.768494 0.373962 S\n0.031982 0.231506 0.873962 S\n0.231506 0.873962 0.031982 S\n0.873962 0.031982 0.231506 S\n0.651418 0.002639 0.594773 O\n0.151418 0.497361 0.405227 O\n0.348582 0.502639 0.905227 O\n0.497361 0.405227 0.151418 O\n0.905227 0.348582 0.502639 O\n0.405227 0.151418 0.497361 O\n0.002639 0.594773 0.651418 O\n0.594773 0.651418 0.002639 O\n0.502639 0.905227 0.348582 O\n0.997361 0.094773 0.848582 O\n0.094773 0.848582 0.997361 O\n0.848582 0.997361 0.094773 O\n0.582206 0.830849 0.741802 O\n0.082206 0.669151 0.258198 O\n0.417794 0.330849 0.758198 O\n0.669151 0.258198 0.082206 O\n0.758198 0.417794 0.330849 O\n0.258198 0.082206 0.669151 O\n0.711291 0.474929 0.552934 O\n0.830849 0.741802 0.582206 O\n0.330849 0.758198 0.417794 O\n0.169151 0.241802 0.917794 O\n0.241802 0.917794 0.169151 O\n0.917794 0.169151 0.241802 O\n0.525071 0.052934 0.788709 O\n0.025071 0.447066 0.211291 O\n0.474929 0.552934 0.711291 O\n0.447066 0.211291 0.025071 O\n0.752467 0.012137 0.306736 O\n0.306736 0.752467 0.012137 O\n0.012137 0.306736 0.752467 O\n0.487863 0.693264 0.252467 O\n0.806736 0.747533 0.987863 O\n0.987863 0.806736 0.747533 O\n0.193264 0.247533 0.512137 O\n0.693264 0.252467 0.487863 O\n0.512137 0.193264 0.247533 O\n0.252467 0.487863 0.693264 O\n0.247533 0.512137 0.193264 O\n0.747533 0.987863 0.806736 O\n0.974929 0.947066 0.288709 O\n0.288709 0.974929 0.947066 O\n0.947066 0.288709 0.974929 O\n0.552934 0.711291 0.474929 O\n0.788709 0.525071 0.052934 O\n0.052934 0.788709 0.525071 O\n0.211291 0.025071 0.447066 O\n0.741802 0.582206 0.830849 O\n",
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"volume": 1111.1176486093311,
"volume_molar": 8.804351159007382,
"formula_full": "Rb8 Mn8 S12 O48",
"formula_reduced": "Rb2Mn2(SO4)3",
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"energy": -531.50774077,
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"updated_at": "2021-11-28T01:38:49.028000Z",
"spacegroup": 198
},
{
"id": "mp-18347",
"created_at": "2022-09-04T14:39:06.405956Z",
"structure_string": "K8 Al8 Te16\n1.0\n5.983206 5.987430 0.000000\n-5.983206 5.987430 0.000000\n0.000000 2.995632 16.551979\nK Al Te\n8 8 16\ndirect\n0.220915 0.849025 0.108989 K\n0.849025 0.220915 0.608989 K\n0.779085 0.150975 0.891011 K\n0.220720 0.345840 0.117685 K\n0.654160 0.779280 0.382315 K\n0.779280 0.654160 0.882315 K\n0.150975 0.779085 0.391011 K\n0.345840 0.220720 0.617685 K\n0.912178 0.290181 0.338116 Al\n0.087822 0.709819 0.661884 Al\n0.290181 0.912178 0.838116 Al\n0.709398 0.581475 0.162604 Al\n0.418525 0.290602 0.337396 Al\n0.290602 0.418525 0.837396 Al\n0.581475 0.709398 0.662604 Al\n0.709819 0.087822 0.161884 Al\n0.359882 0.734898 0.564067 Te\n0.265102 0.640118 0.935933 Te\n0.640118 0.265102 0.435933 Te\n0.734898 0.359882 0.064067 Te\n0.571661 0.946509 0.750529 Te\n0.053491 0.428339 0.749471 Te\n0.428339 0.053491 0.249471 Te\n0.946509 0.571661 0.250529 Te\n0.265681 0.142248 0.933019 Te\n0.857752 0.734319 0.566981 Te\n0.734319 0.857752 0.066981 Te\n0.142248 0.265681 0.433019 Te\n0.053242 0.946758 0.750000 Te\n0.946758 0.053242 0.250000 Te\n0.572339 0.427661 0.750000 Te\n0.427661 0.572339 0.250000 Te\n",
"nsites": 32,
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"elements": [
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],
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"volume_molar": 22.31799886502431,
"formula_full": "K8 Al8 Te16",
"formula_reduced": "KAlTe2",
"formula_anonymous": "ABC2",
"energy": -121.28585908,
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"spacegroup": 15
},
{
"id": "mp-1199727",
"created_at": "2022-09-04T14:48:23.030687Z",
"structure_string": "Rb8 Ag8 Sn4 P12 Se36\n1.0\n7.857509 0.000000 0.000000\n0.000000 11.437844 0.000000\n0.000000 9.659288 22.215606\nRb Ag Sn P Se\n8 8 4 12 36\ndirect\n0.065481 0.078111 0.176830 Rb\n0.434519 0.078111 0.676830 Rb\n0.934519 0.921889 0.823170 Rb\n0.565481 0.921889 0.323170 Rb\n0.932256 0.258829 0.495769 Rb\n0.567744 0.258829 0.995769 Rb\n0.067744 0.741171 0.504231 Rb\n0.432256 0.741171 0.004231 Rb\n0.716931 0.556499 0.248279 Ag\n0.783069 0.556499 0.748279 Ag\n0.283069 0.443501 0.751721 Ag\n0.216931 0.443501 0.251721 Ag\n0.426473 0.571408 0.347413 Ag\n0.073527 0.571408 0.847413 Ag\n0.573527 0.428592 0.652587 Ag\n0.926473 0.428592 0.152587 Ag\n0.442100 0.294034 0.386550 Sn\n0.057900 0.294034 0.886550 Sn\n0.557900 0.705966 0.613450 Sn\n0.942100 0.705966 0.113450 Sn\n0.114224 0.102373 0.343333 P\n0.385776 0.102373 0.843333 P\n0.885776 0.897627 0.656667 P\n0.614224 0.897627 0.156667 P\n0.874813 0.230251 0.323334 P\n0.625187 0.230251 0.823334 P\n0.125187 0.769749 0.676666 P\n0.374813 0.769749 0.176666 P\n0.618807 0.564726 0.490798 P\n0.881193 0.564726 0.990798 P\n0.381193 0.435274 0.509202 P\n0.118807 0.435274 0.009202 P\n0.033487 0.918950 0.348196 Se\n0.466513 0.918950 0.848196 Se\n0.966513 0.081050 0.651804 Se\n0.533487 0.081050 0.151804 Se\n0.211974 0.097362 0.432117 Se\n0.288026 0.097362 0.932117 Se\n0.788026 0.902638 0.567883 Se\n0.711974 0.902638 0.067883 Se\n0.803985 0.797989 0.226875 Se\n0.696015 0.797989 0.726875 Se\n0.196015 0.202011 0.773125 Se\n0.303985 0.202011 0.273125 Se\n0.262483 0.758674 0.261185 Se\n0.237517 0.758674 0.761185 Se\n0.737517 0.241326 0.738815 Se\n0.762483 0.241326 0.238815 Se\n0.953504 0.419409 0.323180 Se\n0.546496 0.419409 0.823180 Se\n0.046496 0.580591 0.676820 Se\n0.453504 0.580591 0.176820 Se\n0.708871 0.121460 0.402936 Se\n0.791129 0.121460 0.902936 Se\n0.291129 0.878540 0.597064 Se\n0.208871 0.878540 0.097064 Se\n0.717040 0.589470 0.401700 Se\n0.782960 0.589470 0.901700 Se\n0.282960 0.410530 0.598300 Se\n0.217040 0.410530 0.098300 Se\n0.196896 0.527837 0.437364 Se\n0.303104 0.527837 0.937364 Se\n0.803104 0.472163 0.562636 Se\n0.696896 0.472163 0.062636 Se\n0.475836 0.248080 0.510144 Se\n0.024164 0.248080 0.010144 Se\n0.524164 0.751920 0.489856 Se\n0.975836 0.751920 0.989856 Se\n",
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],
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"density": 4.354544149106854,
"density_atomic": 0.03405820005485785,
"volume": 1996.5823176348658,
"volume_molar": 17.681911405476754,
"formula_full": "Rb8 Ag8 Sn4 P12 Se36",
"formula_reduced": "Rb2Ag2Sn(PSe3)3",
"formula_anonymous": "AB2C2D3E9",
"energy": -283.56698392000004,
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"updated_at": "2021-11-28T01:39:03.926000Z",
"spacegroup": 14
},
{
"id": "mp-5878",
"created_at": "2022-09-04T14:48:23.035553Z",
"structure_string": "K1 Zn1 F3\n1.0\n4.131580 0.000000 0.000000\n0.000000 4.131580 0.000000\n0.000000 0.000000 4.131580\nK Zn F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "K1 Zn1 F3",
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"updated_at": "2021-11-28T01:39:14.461000Z",
"spacegroup": 221
},
{
"id": "mp-1195839",
"created_at": "2022-09-04T14:39:07.606050Z",
"structure_string": "H24 C8 Se2 N4 O4\n1.0\n4.903526 4.519414 0.000000\n-4.903526 4.519414 0.000000\n0.000000 4.175425 10.555018\nH C Se N O\n24 8 2 4 4\ndirect\n0.545149 0.853712 0.222539 H\n0.146288 0.454851 0.277461 H\n0.454851 0.146288 0.777461 H\n0.853712 0.545149 0.722539 H\n0.463713 0.811227 0.391620 H\n0.188773 0.536287 0.108380 H\n0.536287 0.188773 0.608380 H\n0.811227 0.463713 0.891620 H\n0.574078 0.613645 0.325483 H\n0.386355 0.425922 0.174517 H\n0.425922 0.386355 0.674517 H\n0.613645 0.574078 0.825483 H\n0.008460 0.855018 0.416011 H\n0.144982 0.991540 0.083989 H\n0.991540 0.144982 0.583989 H\n0.855018 0.008460 0.916011 H\n0.844097 0.615130 0.438489 H\n0.384870 0.155903 0.061511 H\n0.155903 0.384870 0.561511 H\n0.615130 0.844097 0.938489 H\n0.737801 0.813609 0.505325 H\n0.186391 0.262199 0.994675 H\n0.262199 0.186391 0.494675 H\n0.813609 0.737801 0.005325 H\n0.580617 0.782987 0.311767 C\n0.217013 0.419383 0.188233 C\n0.419383 0.217013 0.688233 C\n0.782987 0.580617 0.811767 C\n0.849638 0.784952 0.423609 C\n0.215048 0.150362 0.076391 C\n0.150362 0.215048 0.576391 C\n0.784952 0.849638 0.923609 C\n0.841893 0.158107 0.250000 Se\n0.158107 0.841893 0.750000 Se\n0.797087 0.865481 0.303659 N\n0.134519 0.202913 0.196341 N\n0.202913 0.134519 0.696341 N\n0.865481 0.797087 0.803659 N\n0.735553 0.224249 0.132183 O\n0.775751 0.264447 0.367817 O\n0.264447 0.775751 0.867817 O\n0.224249 0.735553 0.632183 O\n",
"nsites": 42,
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],
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"formula_full": "H24 C8 Se2 N4 O4",
"formula_reduced": "H12C4Se(NO)2",
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"spacegroup": 15
},
{
"id": "mp-569282",
"created_at": "2022-09-04T14:48:23.103000Z",
"structure_string": "Li4 Ca40 Mg4 Sb36\n1.0\n11.964099 0.000000 0.000000\n0.000000 11.964099 0.000000\n0.000000 0.000000 17.184808\nLi Ca Mg Sb\n4 40 4 36\ndirect\n0.777772 0.222228 0.500000 Li\n0.222228 0.777772 0.500000 Li\n0.722228 0.722228 0.000000 Li\n0.277772 0.277772 0.000000 Li\n0.485103 0.838168 0.102995 Ca\n0.514897 0.161832 0.897005 Ca\n0.248420 0.511735 0.689898 Ca\n0.000000 0.000000 0.643645 Ca\n0.751580 0.488265 0.310102 Ca\n0.488265 0.751580 0.689898 Ca\n0.014897 0.338168 0.397005 Ca\n0.161832 0.514897 0.897005 Ca\n0.011735 0.251580 0.189898 Ca\n0.338168 0.014897 0.602995 Ca\n0.511735 0.248420 0.689898 Ca\n0.748420 0.988265 0.810102 Ca\n0.838168 0.485103 0.102995 Ca\n0.988265 0.748420 0.810102 Ca\n0.661832 0.985103 0.397005 Ca\n0.338168 0.014897 0.397005 Ca\n0.500000 0.500000 0.856355 Ca\n0.751580 0.488265 0.689898 Ca\n0.985103 0.661832 0.397005 Ca\n0.014897 0.338168 0.602995 Ca\n0.248420 0.511735 0.310102 Ca\n0.818334 0.181666 0.000000 Ca\n0.511735 0.248420 0.310102 Ca\n0.838168 0.485103 0.897005 Ca\n0.500000 0.500000 0.143645 Ca\n0.985103 0.661832 0.602995 Ca\n0.748420 0.988265 0.189898 Ca\n0.488265 0.751580 0.310102 Ca\n0.988265 0.748420 0.189898 Ca\n0.681666 0.681666 0.500000 Ca\n0.251580 0.011735 0.189898 Ca\n0.661832 0.985103 0.602995 Ca\n0.011735 0.251580 0.810102 Ca\n0.318334 0.318334 0.500000 Ca\n0.514897 0.161832 0.102995 Ca\n0.000000 0.000000 0.356355 Ca\n0.251580 0.011735 0.810102 Ca\n0.485103 0.838168 0.897005 Ca\n0.161832 0.514897 0.102995 Ca\n0.181666 0.818334 0.000000 Ca\n0.102412 0.102412 0.000000 Mg\n0.397588 0.602412 0.500000 Mg\n0.602412 0.397588 0.500000 Mg\n0.897588 0.897588 0.000000 Mg\n0.223539 0.223539 0.319373 Sb\n0.370837 0.629163 0.000000 Sb\n0.186125 0.813875 0.670987 Sb\n0.629163 0.370837 0.000000 Sb\n0.313875 0.313875 0.829013 Sb\n0.333720 0.031406 0.000000 Sb\n0.500000 0.000000 0.750000 Sb\n0.833720 0.468594 0.500000 Sb\n0.313875 0.313875 0.170987 Sb\n0.686125 0.686125 0.170987 Sb\n0.500000 0.000000 0.250000 Sb\n0.723539 0.276461 0.819373 Sb\n0.813875 0.186125 0.329013 Sb\n0.186125 0.813875 0.329013 Sb\n0.870837 0.870837 0.500000 Sb\n0.166280 0.531406 0.500000 Sb\n0.776461 0.776461 0.680627 Sb\n0.813875 0.186125 0.670987 Sb\n0.000000 0.000000 0.865468 Sb\n0.776461 0.776461 0.319373 Sb\n0.500000 0.500000 0.365468 Sb\n0.968594 0.666280 0.000000 Sb\n0.686125 0.686125 0.829013 Sb\n0.500000 0.500000 0.634532 Sb\n0.276461 0.723539 0.180627 Sb\n0.031406 0.333720 0.000000 Sb\n0.531406 0.166280 0.500000 Sb\n0.276461 0.723539 0.819373 Sb\n0.666280 0.968594 0.000000 Sb\n0.468594 0.833720 0.500000 Sb\n0.223539 0.223539 0.680627 Sb\n0.129163 0.129163 0.500000 Sb\n0.723539 0.276461 0.180627 Sb\n0.000000 0.000000 0.134532 Sb\n0.000000 0.500000 0.750000 Sb\n0.000000 0.500000 0.250000 Sb\n",
"nsites": 84,
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"elements": [
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"Sb"
],
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"volume": 2459.8276581780924,
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"formula_full": "Li4 Ca40 Mg4 Sb36",
"formula_reduced": "LiCa10MgSb9",
"formula_anonymous": "ABC9D10",
"energy": -330.68420632,
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"updated_at": "2021-11-28T01:39:08.538000Z",
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