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{
"id": "mp-1211266",
"created_at": "2022-09-04T14:43:20.759611Z",
"structure_string": "Li16 Mo12 O48\n1.0\n5.214835 0.000000 0.000000\n0.000000 10.533615 0.000000\n0.000000 0.000000 17.980781\nLi Mo O\n16 12 48\ndirect\n0.101002 0.250000 0.249360 Li\n0.898998 0.750000 0.750640 Li\n0.398998 0.750000 0.749360 Li\n0.601002 0.250000 0.250640 Li\n0.247236 0.075696 0.526635 Li\n0.752764 0.924304 0.473365 Li\n0.252764 0.924304 0.026635 Li\n0.752764 0.575696 0.473365 Li\n0.747236 0.075696 0.973365 Li\n0.247236 0.424304 0.526635 Li\n0.747236 0.424304 0.973365 Li\n0.252764 0.575696 0.026635 Li\n0.257792 0.250000 0.700423 Li\n0.742208 0.750000 0.299577 Li\n0.242208 0.750000 0.200423 Li\n0.757792 0.250000 0.799577 Li\n0.281591 0.250000 0.055963 Mo\n0.718409 0.750000 0.944037 Mo\n0.218409 0.750000 0.555963 Mo\n0.781591 0.250000 0.444037 Mo\n0.275288 0.527659 0.344347 Mo\n0.724712 0.472341 0.655653 Mo\n0.224712 0.472341 0.844347 Mo\n0.724712 0.027659 0.655653 Mo\n0.775288 0.527659 0.155653 Mo\n0.275288 0.972341 0.344347 Mo\n0.775288 0.972341 0.155653 Mo\n0.224712 0.027659 0.844347 Mo\n0.083844 0.009786 0.424391 O\n0.916156 0.990214 0.575609 O\n0.416156 0.990214 0.924391 O\n0.916156 0.509786 0.575609 O\n0.583844 0.009786 0.075609 O\n0.083844 0.490214 0.424391 O\n0.583844 0.490214 0.075609 O\n0.416156 0.509786 0.924391 O\n0.077576 0.629163 0.285810 O\n0.922424 0.370837 0.714190 O\n0.422424 0.370837 0.785810 O\n0.922424 0.129163 0.714190 O\n0.577576 0.629163 0.214190 O\n0.077576 0.870837 0.285810 O\n0.577576 0.870837 0.214190 O\n0.422424 0.129163 0.785810 O\n0.352252 0.114915 0.294866 O\n0.647748 0.885085 0.705134 O\n0.147748 0.885085 0.794866 O\n0.647748 0.614915 0.705134 O\n0.852252 0.114915 0.205134 O\n0.352252 0.385085 0.294866 O\n0.852252 0.385085 0.205134 O\n0.147748 0.614915 0.794866 O\n0.083771 0.113962 0.036134 O\n0.916229 0.886038 0.963866 O\n0.416229 0.886038 0.536134 O\n0.916229 0.613962 0.963866 O\n0.583771 0.113962 0.463866 O\n0.083771 0.386038 0.036134 O\n0.583771 0.386038 0.463866 O\n0.416229 0.613962 0.536134 O\n0.055391 0.250000 0.504766 O\n0.944609 0.750000 0.495234 O\n0.444609 0.750000 0.004766 O\n0.555391 0.250000 0.995234 O\n0.058180 0.614350 0.127364 O\n0.941820 0.385650 0.872636 O\n0.441820 0.385650 0.627364 O\n0.941820 0.114350 0.872636 O\n0.558180 0.614350 0.372636 O\n0.058180 0.885650 0.127364 O\n0.558180 0.885650 0.372636 O\n0.441820 0.114350 0.627364 O\n0.357627 0.250000 0.154685 O\n0.642373 0.750000 0.845315 O\n0.142373 0.750000 0.654685 O\n0.857627 0.250000 0.345315 O\n",
"nsites": 76,
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"elements": [
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],
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"density": 3.4133772375598066,
"density_atomic": 0.07694617361839759,
"volume": 987.7034350910029,
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"formula_full": "Li16 Mo12 O48",
"formula_reduced": "Li4(MoO4)3",
"formula_anonymous": "A3B4C12",
"energy": -547.666798,
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"updated_at": "2021-11-28T01:36:11.538000Z",
"spacegroup": 62
},
{
"id": "mp-779864",
"created_at": "2022-09-04T14:43:20.761926Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.714518 0.000000 0.000000\n-2.906253 8.225113 0.000000\n-2.903691 -4.102923 7.146083\nHf N O\n16 16 8\ndirect\n0.991267 0.992468 0.492785 Hf\n0.250932 0.714472 0.463382 Hf\n0.286561 0.035098 0.250477 Hf\n0.782528 0.539635 0.259719 Hf\n0.737795 0.787661 0.032209 Hf\n0.970322 0.744399 0.711322 Hf\n0.032853 0.251806 0.287598 Hf\n0.545947 0.255468 0.787292 Hf\n0.012395 0.502283 0.995707 Hf\n0.488402 0.491449 0.489800 Hf\n0.498486 0.000378 0.000851 Hf\n0.458682 0.740662 0.212829 Hf\n0.260225 0.215248 0.975174 Hf\n0.716831 0.969132 0.750723 Hf\n0.210571 0.462779 0.745324 Hf\n0.754092 0.290979 0.541333 Hf\n0.730634 0.762339 0.270815 N\n0.052155 0.778126 0.515934 N\n0.518695 0.746003 0.473188 N\n0.535899 0.273659 0.041773 N\n0.223962 0.772022 0.236097 N\n0.228140 0.954328 0.966430 N\n0.485019 0.259198 0.535663 N\n0.726638 0.489493 0.455882 N\n0.011173 0.543664 0.772339 N\n0.258275 0.271507 0.227321 N\n0.773249 0.045142 0.033515 N\n0.465198 0.728185 0.952859 N\n0.238209 0.462570 0.010382 N\n0.773553 0.228119 0.768408 N\n0.268910 0.512438 0.542911 N\n0.949665 0.219509 0.485876 N\n0.963668 0.009300 0.734893 O\n0.037241 0.992311 0.266525 O\n0.454293 0.966135 0.728039 O\n0.269103 0.231711 0.725063 O\n0.985246 0.455582 0.226606 O\n0.747619 0.730951 0.779275 O\n0.761069 0.537141 0.983276 O\n0.544502 0.036654 0.270406 O\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Hf-N-O",
"density": 10.399737050254242,
"density_atomic": 0.07809202609780197,
"volume": 512.2161890114651,
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"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -433.2872849,
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"updated_at": "2021-11-28T01:36:08.234000Z",
"spacegroup": 1
},
{
"id": "mp-1225934",
"created_at": "2022-09-04T14:43:20.766149Z",
"structure_string": "Cs2 Mn2 V2 F12\n1.0\n-3.781830 3.822637 5.428546\n3.781830 -3.822637 5.428546\n3.781830 3.822637 -5.428546\nCs Mn V F\n2 2 2 12\ndirect\n0.620899 0.870899 0.750000 Cs\n0.379101 0.129101 0.250000 Cs\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.058085 0.808085 0.250000 F\n0.672937 0.422937 0.250000 F\n0.064760 0.833101 0.639228 F\n0.693873 0.425532 0.860772 F\n0.693873 0.833101 0.268341 F\n0.064760 0.425532 0.231659 F\n0.941915 0.191915 0.750000 F\n0.327063 0.577063 0.750000 F\n0.935240 0.166899 0.360772 F\n0.306127 0.574468 0.139228 F\n0.306127 0.166899 0.731659 F\n0.935240 0.574468 0.768341 F\n",
"nsites": 18,
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"V",
"F"
],
"chemical_system": "Cs-F-Mn-V",
"density": 3.7322337050092123,
"density_atomic": 0.05734082402714833,
"volume": 313.9124751935515,
"volume_molar": 10.50236173297542,
"formula_full": "Cs2 Mn2 V2 F12",
"formula_reduced": "CsMnVF6",
"formula_anonymous": "ABCD6",
"energy": -117.9202669,
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"updated_at": "2021-11-28T01:36:14.809000Z",
"spacegroup": 74
},
{
"id": "mp-1183963",
"created_at": "2022-09-04T14:43:20.772679Z",
"structure_string": "Cs2 Rb6\n1.0\n5.192263 -8.993264 0.000000\n5.192263 8.993264 0.000000\n0.000000 0.000000 8.292874\nCs Rb\n2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.164453 0.328906 0.250000 Rb\n0.671094 0.835547 0.250000 Rb\n0.164453 0.835547 0.250000 Rb\n0.835547 0.671094 0.750000 Rb\n0.328906 0.164453 0.750000 Rb\n0.835547 0.164453 0.750000 Rb\n",
"nsites": 8,
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],
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"formula_full": "Cs2 Rb6",
"formula_reduced": "CsRb3",
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"updated_at": "2021-11-28T01:36:12.173000Z",
"spacegroup": 194
},
{
"id": "mp-1189041",
"created_at": "2022-09-04T14:43:20.776843Z",
"structure_string": "Al2 C10 N2 Cl2\n1.0\n-6.453941 0.000000 3.018877\n0.798134 0.000000 -6.085428\n0.000000 -8.369390 0.000000\nAl C N Cl\n2 10 2 2\ndirect\n0.698532 0.801612 0.750000 Al\n0.301468 0.198388 0.250000 Al\n0.771942 0.160973 0.750000 C\n0.228058 0.839027 0.250000 C\n0.729807 0.327581 0.649910 C\n0.270193 0.672419 0.149910 C\n0.270193 0.672419 0.350090 C\n0.729807 0.327581 0.850090 C\n0.830845 0.613976 0.665128 C\n0.169155 0.386024 0.165128 C\n0.169155 0.386024 0.334872 C\n0.830845 0.613976 0.834872 C\n0.537976 0.156535 0.750000 N\n0.462024 0.843465 0.250000 N\n0.343808 0.555452 0.750000 Cl\n0.656192 0.444548 0.250000 Cl\n",
"nsites": 16,
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"elements": [
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"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-N",
"density": 1.4691995163415923,
"density_atomic": 0.051856804947882876,
"volume": 308.54195541125836,
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"formula_full": "Al2 C10 N2 Cl2",
"formula_reduced": "AlC5NCl",
"formula_anonymous": "ABCD5",
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"spacegroup": 11
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{
"id": "mp-1018072",
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"structure_string": "K1 Ti1 S2\n1.0\n7.446702 -1.825032 0.000000\n7.446702 1.825032 0.000000\n6.999424 0.000000 3.129245\nK Ti S\n1 1 2\ndirect\n0.181669 0.181669 0.181669 K\n0.013199 0.013199 0.013199 Ti\n0.617812 0.617812 0.617812 S\n0.409321 0.409321 0.409321 S\n",
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"formula_full": "K1 Ti1 S2",
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"updated_at": "2021-11-28T01:36:13.137000Z",
"spacegroup": 160
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{
"id": "mp-1094302",
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"structure_string": "Sr1 Mg3\n1.0\n-1.813083 2.984066 5.582814\n1.813083 -2.984066 5.582814\n1.813083 2.984066 -5.582814\nSr Mg\n1 3\ndirect\n0.654092 0.000000 0.654092 Sr\n0.164032 0.500000 0.664032 Mg\n0.248725 0.241120 0.007605 Mg\n0.766485 0.758880 0.007605 Mg\n",
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"density": 2.2063762264184454,
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"formula_full": "Sr1 Mg3",
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{
"id": "mp-864900",
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"structure_string": "Hg29\n1.0\n-6.075040 6.075040 6.075040\n6.075040 -6.075040 6.075040\n6.075040 6.075040 -6.075040\nHg\n29\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.345721 Hg\n0.000000 0.308745 0.587768 Hg\n0.000000 0.345721 0.000000 Hg\n0.000000 0.587768 0.308745 Hg\n0.000000 0.621251 0.807056 Hg\n0.000000 0.807056 0.621251 Hg\n0.814195 0.192944 0.192944 Hg\n0.807056 0.000000 0.621251 Hg\n0.807056 0.621251 0.000000 Hg\n0.720977 0.412232 0.412232 Hg\n0.691255 0.691255 0.279023 Hg\n0.691255 0.279023 0.691255 Hg\n0.654279 0.654279 0.654279 Hg\n0.621251 0.807056 0.000000 Hg\n0.621251 0.000000 0.807056 Hg\n0.587768 0.000000 0.308745 Hg\n0.587768 0.308745 0.000000 Hg\n0.412232 0.412232 0.720977 Hg\n0.412232 0.720977 0.412232 Hg\n0.378749 0.378749 0.185805 Hg\n0.378749 0.185805 0.378749 Hg\n0.345721 0.000000 0.000000 Hg\n0.308745 0.587768 0.000000 Hg\n0.308745 0.000000 0.587768 Hg\n0.279023 0.691255 0.691255 Hg\n0.192944 0.192944 0.814195 Hg\n0.192944 0.814195 0.192944 Hg\n0.185805 0.378749 0.378749 Hg\n",
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{
"id": "mp-696490",
"created_at": "2022-09-04T14:43:21.126685Z",
"structure_string": "Ca8 H8 S8 O28\n1.0\n6.911104 0.000000 0.000000\n0.000000 9.519510 0.000000\n0.000000 0.000000 10.721020\nCa H S O\n8 8 8 28\ndirect\n0.497413 0.634599 0.146543 Ca\n0.002587 0.134599 0.353457 Ca\n0.002587 0.365401 0.646543 Ca\n0.497413 0.865401 0.853457 Ca\n0.502587 0.365401 0.853457 Ca\n0.997413 0.865401 0.646543 Ca\n0.997413 0.634599 0.353457 Ca\n0.502587 0.134599 0.146543 Ca\n0.639067 0.773712 0.568214 H\n0.860933 0.273712 0.931786 H\n0.860933 0.226288 0.068214 H\n0.639067 0.726288 0.431786 H\n0.360933 0.226288 0.431786 H\n0.139067 0.726288 0.068214 H\n0.139067 0.773712 0.931786 H\n0.360933 0.273712 0.568214 H\n0.818511 0.887406 0.116938 S\n0.681489 0.387406 0.383062 S\n0.681489 0.112594 0.616938 S\n0.818511 0.612594 0.883062 S\n0.181489 0.112594 0.883062 S\n0.318511 0.612594 0.616938 S\n0.318511 0.887406 0.383062 S\n0.181489 0.387406 0.116938 S\n0.610113 0.892948 0.061502 O\n0.889887 0.392948 0.438498 O\n0.889887 0.107052 0.561502 O\n0.610113 0.607052 0.938498 O\n0.389887 0.107052 0.938498 O\n0.110113 0.607052 0.561502 O\n0.110113 0.892948 0.438498 O\n0.389887 0.392948 0.061502 O\n0.805517 0.761313 0.206734 O\n0.694483 0.261313 0.293266 O\n0.694483 0.238687 0.706734 O\n0.805517 0.738687 0.793266 O\n0.194483 0.238687 0.793266 O\n0.305517 0.738687 0.706734 O\n0.305517 0.761313 0.293266 O\n0.194483 0.261313 0.206734 O\n0.821145 0.020778 0.198328 O\n0.678855 0.520778 0.301672 O\n0.678855 0.979222 0.698328 O\n0.821145 0.479222 0.801672 O\n0.178855 0.979222 0.801672 O\n0.321145 0.479222 0.698328 O\n0.321145 0.020778 0.301672 O\n0.178855 0.520778 0.198328 O\n0.727118 0.750000 0.500000 O\n0.772882 0.250000 0.000000 O\n0.272882 0.250000 0.500000 O\n0.227118 0.750000 0.000000 O\n",
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