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{
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{
"id": "mp-567279",
"created_at": "2022-09-04T14:43:59.047060Z",
"structure_string": "Zn2 Cl4\n1.0\n3.715615 0.000000 0.000000\n0.000000 3.715615 0.000000\n0.000000 0.000000 11.931236\nZn Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.114882 Cl\n0.000000 0.500000 0.385118 Cl\n0.000000 0.500000 0.885118 Cl\n0.500000 0.000000 0.614882 Cl\n",
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{
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"created_at": "2022-09-04T14:45:58.929531Z",
"structure_string": "Ti2 Cr2 P6 O24\n1.0\n7.642437 -4.309872 0.000000\n7.642437 4.309872 0.000000\n5.211930 0.000000 7.058160\nTi Cr P O\n2 2 6 24\ndirect\n0.860637 0.860637 0.860637 Ti\n0.360637 0.360637 0.360637 Ti\n0.642370 0.642370 0.642370 Cr\n0.142370 0.142370 0.142370 Cr\n0.257413 0.964329 0.528946 P\n0.964329 0.528946 0.257413 P\n0.528946 0.257413 0.964329 P\n0.464329 0.757413 0.028946 P\n0.028946 0.464329 0.757413 P\n0.757413 0.028946 0.464329 P\n0.723099 0.859508 0.492046 O\n0.492046 0.723099 0.859508 O\n0.085009 0.935156 0.710973 O\n0.859508 0.492046 0.723099 O\n0.223099 0.992046 0.359508 O\n0.428758 0.780769 0.555166 O\n0.935156 0.710973 0.085009 O\n0.780769 0.555166 0.428758 O\n0.633936 0.792438 0.997705 O\n0.555166 0.428758 0.780769 O\n0.280769 0.928758 0.055166 O\n0.997705 0.633936 0.792438 O\n0.992046 0.359508 0.223099 O\n0.710973 0.085009 0.935156 O\n0.435156 0.585009 0.210973 O\n0.359508 0.223099 0.992046 O\n0.210973 0.435156 0.585009 O\n0.055166 0.280769 0.928758 O\n0.585009 0.210973 0.435156 O\n0.792438 0.997705 0.633936 O\n0.133936 0.497705 0.292438 O\n0.928758 0.055166 0.280769 O\n0.497705 0.292438 0.133936 O\n0.292438 0.133936 0.497705 O\n",
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"elements": [
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"density_atomic": 0.07312420926759833,
"volume": 464.96229279658763,
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"formula_full": "Ti2 Cr2 P6 O24",
"formula_reduced": "TiCr(PO4)3",
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"energy": -275.05137687,
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"updated_at": "2021-11-28T01:37:10.674000Z",
"spacegroup": 161
},
{
"id": "mp-766505",
"created_at": "2022-09-04T14:44:10.271030Z",
"structure_string": "Rb8 H16 O16 F8\n1.0\n12.207908 0.000000 0.000000\n0.000000 12.207908 0.000000\n0.000000 0.000000 4.491383\nRb H O F\n8 16 16 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.734114 Rb\n0.736434 0.236434 0.752186 Rb\n0.236434 0.263566 0.247814 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.265886 Rb\n0.763566 0.736434 0.247814 Rb\n0.263566 0.763566 0.752186 Rb\n0.715037 0.040364 0.271548 H\n0.257893 0.069698 0.693773 H\n0.540364 0.215037 0.271548 H\n0.430302 0.242107 0.693773 H\n0.930302 0.257893 0.306227 H\n0.040364 0.284963 0.728452 H\n0.757893 0.430302 0.306227 H\n0.215037 0.459636 0.728452 H\n0.784963 0.540364 0.728452 H\n0.242107 0.569698 0.306227 H\n0.959636 0.715037 0.728452 H\n0.069698 0.742107 0.306227 H\n0.569698 0.757893 0.693773 H\n0.459636 0.784963 0.271548 H\n0.742107 0.930302 0.693773 H\n0.284963 0.959636 0.271548 H\n0.212154 0.002985 0.638944 O\n0.217502 0.007014 0.310943 O\n0.997015 0.212154 0.361056 O\n0.992986 0.217502 0.689057 O\n0.492986 0.282498 0.310943 O\n0.497015 0.287846 0.638944 O\n0.717502 0.492986 0.689057 O\n0.712154 0.497015 0.361056 O\n0.287846 0.502985 0.361056 O\n0.282498 0.507014 0.689057 O\n0.502985 0.712154 0.638944 O\n0.507014 0.717502 0.310943 O\n0.007014 0.782498 0.689057 O\n0.002985 0.787846 0.361056 O\n0.782498 0.992986 0.310943 O\n0.787846 0.997015 0.638944 O\n0.613560 0.113560 0.227482 F\n0.333390 0.166610 0.758191 F\n0.833390 0.333390 0.241809 F\n0.113560 0.386440 0.772518 F\n0.886440 0.613560 0.772518 F\n0.166610 0.666610 0.241809 F\n0.666610 0.833390 0.758191 F\n0.386440 0.886440 0.227482 F\n",
"nsites": 48,
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"elements": [
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"H",
"O",
"F"
],
"chemical_system": "F-H-O-Rb",
"density": 2.7483138270540066,
"density_atomic": 0.07170982308506726,
"volume": 669.3643623002529,
"volume_molar": 8.397930019791167,
"formula_full": "Rb8 H16 O16 F8",
"formula_reduced": "RbH2O2F",
"formula_anonymous": "ABC2D2",
"energy": -233.37001175999995,
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"updated_at": "2021-11-28T01:36:33.788000Z",
"spacegroup": 113
},
{
"id": "mp-1102232",
"created_at": "2022-09-04T14:41:30.736394Z",
"structure_string": "H4 C4 N4\n1.0\n4.027221 0.000000 0.000000\n0.000000 4.027221 0.000000\n0.000000 0.000000 4.027221\nH C N\n4 4 4\ndirect\n0.082260 0.582260 0.917740 H\n0.582260 0.917740 0.082260 H\n0.917740 0.082260 0.582260 H\n0.417740 0.417740 0.417740 H\n0.925209 0.425209 0.074791 C\n0.425209 0.074791 0.925209 C\n0.074791 0.925209 0.425209 C\n0.574791 0.574791 0.574791 C\n0.388173 0.888173 0.611827 N\n0.888173 0.611827 0.388173 N\n0.611827 0.388173 0.888173 N\n0.111827 0.111827 0.111827 N\n",
"nsites": 12,
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"elements": [
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"N"
],
"chemical_system": "C-H-N",
"density": 2.7482982839372436,
"density_atomic": 0.18372356227957995,
"volume": 65.3155199643859,
"volume_molar": 3.2778271253176836,
"formula_full": "H4 C4 N4",
"formula_reduced": "HCN",
"formula_anonymous": "ABC",
"energy": -82.46050892000001,
"energy_per_atom": -6.871709076666668,
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"updated_at": "2021-11-28T01:35:25.302000Z",
"spacegroup": 198
},
{
"id": "mp-1247447",
"created_at": "2022-09-04T14:43:12.252031Z",
"structure_string": "Mg2 Sc3 Mn1 S8\n1.0\n6.515150 -0.012248 3.772313\n2.166616 6.089745 3.761257\n0.006909 -0.008714 7.532666\nMg Sc Mn S\n2 3 1 8\ndirect\n0.875127 0.874440 0.875337 Mg\n0.124889 0.125567 0.124634 Mg\n0.500056 0.499948 0.500003 Sc\n0.500051 0.499994 0.000033 Sc\n0.999997 0.500006 0.499956 Sc\n0.499883 0.999986 0.500145 Mn\n0.736518 0.750528 0.736373 S\n0.264336 0.248286 0.722673 S\n0.258091 0.726632 0.257794 S\n0.722279 0.247703 0.264872 S\n0.741901 0.273373 0.742177 S\n0.277726 0.752309 0.735091 S\n0.263492 0.249490 0.263595 S\n0.735660 0.751732 0.277319 S\n",
"nsites": 14,
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"density": 2.7482713611703296,
"density_atomic": 0.046815503494805163,
"volume": 299.04623372369576,
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"formula_full": "Mg2 Sc3 Mn1 S8",
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"updated_at": "2021-11-28T01:36:01.761000Z",
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{
"id": "mp-1200245",
"created_at": "2022-09-04T14:39:25.058197Z",
"structure_string": "Hg2 H8 C4 S4 O16 F12\n1.0\n8.001978 0.000000 0.000000\n-0.905510 8.083997 0.000000\n-1.501507 -1.577504 9.989835\nHg H C S O F\n2 8 4 4 16 12\ndirect\n0.718561 0.737607 0.505560 Hg\n0.281439 0.262393 0.494440 Hg\n0.447623 0.757873 0.321339 H\n0.552377 0.242127 0.678661 H\n0.550055 0.943495 0.355548 H\n0.449945 0.056505 0.644452 H\n0.821785 0.524593 0.673756 H\n0.178215 0.475407 0.326244 H\n0.984988 0.658206 0.668173 H\n0.015012 0.341794 0.331827 H\n0.563826 0.292776 0.128342 C\n0.436174 0.707224 0.871658 C\n0.024234 0.842498 0.159767 C\n0.975766 0.157502 0.840233 C\n0.620459 0.299903 0.313950 S\n0.379541 0.700097 0.686050 S\n0.099636 0.791096 0.330297 S\n0.900364 0.208904 0.669703 S\n0.564542 0.822442 0.340302 O\n0.435458 0.177558 0.659698 O\n0.860331 0.645764 0.671549 O\n0.139669 0.354236 0.328451 O\n0.802343 0.291592 0.337475 O\n0.197657 0.708408 0.662525 O\n0.514047 0.153652 0.344048 O\n0.485953 0.846348 0.655952 O\n0.565898 0.457498 0.370036 O\n0.434102 0.542502 0.629964 O\n0.232240 0.681044 0.308223 O\n0.767760 0.318956 0.691777 O\n0.949232 0.700284 0.365403 O\n0.050768 0.299716 0.634597 O\n0.165927 0.952597 0.412221 O\n0.834073 0.047403 0.587779 O\n0.600600 0.149082 0.062950 F\n0.399400 0.850918 0.937050 F\n0.655503 0.423369 0.091212 F\n0.344497 0.576631 0.908788 F\n0.396169 0.302405 0.093712 F\n0.603831 0.697595 0.906288 F\n0.151417 0.936509 0.119134 F\n0.848583 0.063491 0.880866 F\n0.974126 0.701376 0.069965 F\n0.025874 0.298624 0.930035 F\n0.891239 0.930456 0.166464 F\n0.108761 0.069544 0.833536 F\n",
"nsites": 46,
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"elements": [
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"density": 2.748243468258421,
"density_atomic": 0.07118295615433842,
"volume": 646.2221082847851,
"volume_molar": 8.460088039815084,
"formula_full": "Hg2 H8 C4 S4 O16 F12",
"formula_reduced": "HgH4C2S2(O4F3)2",
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{
"id": "mp-555155",
"created_at": "2022-09-04T14:40:58.293502Z",
"structure_string": "K2 Na4 Y2 Si12 O30\n1.0\n-4.326775 5.375211 7.566465\n4.326775 -5.375211 7.566465\n4.326775 5.375211 -7.566465\nK Na Y Si O\n2 4 2 12 30\ndirect\n0.430013 0.250000 0.180013 K\n0.569987 0.750000 0.819987 K\n0.756563 0.756563 0.500000 Na\n0.243437 0.243437 0.500000 Na\n0.756563 0.256563 0.000000 Na\n0.243437 0.743437 0.000000 Na\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.383967 0.026129 0.701915 Si\n0.065915 0.350012 0.715903 Si\n0.175786 0.817948 0.701915 Si\n0.134109 0.850012 0.284097 Si\n0.865891 0.149988 0.715903 Si\n0.616033 0.317948 0.642162 Si\n0.616033 0.973871 0.298085 Si\n0.934085 0.649988 0.284097 Si\n0.824214 0.526129 0.642162 Si\n0.824214 0.182052 0.298085 Si\n0.383967 0.682052 0.357838 Si\n0.175786 0.473871 0.357838 Si\n0.830359 0.722503 0.725656 O\n0.238360 0.013551 0.529749 O\n0.169641 0.277497 0.274344 O\n0.755883 0.572554 0.183329 O\n0.238360 0.708611 0.224809 O\n0.503153 0.395297 0.725656 O\n0.319259 0.955868 0.775128 O\n0.503153 0.777497 0.107856 O\n0.889225 0.072554 0.816671 O\n0.016198 0.486449 0.224809 O\n0.680741 0.044132 0.224872 O\n0.244117 0.427446 0.816671 O\n0.830359 0.104703 0.107856 O\n0.761640 0.291389 0.775191 O\n0.496847 0.604703 0.274344 O\n0.530146 0.121182 0.408964 O\n0.761640 0.986449 0.470251 O\n0.212218 0.621182 0.591036 O\n0.496847 0.222503 0.892144 O\n0.680741 0.455868 0.636609 O\n0.024990 0.250000 0.774990 O\n0.169641 0.895297 0.892144 O\n0.319259 0.544132 0.363391 O\n0.975010 0.750000 0.225010 O\n0.983802 0.208611 0.470251 O\n0.016198 0.791389 0.529749 O\n0.983802 0.513551 0.775191 O\n0.787782 0.378818 0.408964 O\n0.110775 0.927446 0.183329 O\n0.469854 0.878818 0.591036 O\n",
"nsites": 50,
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"formula_full": "K2 Na4 Y2 Si12 O30",
"formula_reduced": "KNa2Y(Si2O5)3",
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},
{
"id": "mp-1112230",
"created_at": "2022-09-04T14:46:25.539484Z",
"structure_string": "K2 La1 Cu1 Cl6\n1.0\n0.000000 5.302171 5.302171\n5.302171 0.000000 5.302171\n5.302171 5.302171 0.000000\nK La Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cu\n0.739440 0.260560 0.260560 Cl\n0.260560 0.260560 0.739440 Cl\n0.260560 0.739440 0.739440 Cl\n0.260560 0.739440 0.260560 Cl\n0.739440 0.260560 0.739440 Cl\n0.739440 0.739440 0.260560 Cl\n",
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{
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}