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{
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{
"id": "mp-1219553",
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"structure_string": "Rb1 B1 H4\n1.0\n0.000000 3.533900 3.533900\n3.533900 0.000000 3.533900\n3.533900 3.533900 0.000000\nRb B H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 B\n0.399348 0.399348 0.801957 H\n0.399348 0.801957 0.399348 H\n0.801957 0.399348 0.399348 H\n0.399348 0.399348 0.399348 H\n",
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"formula_full": "Rb1 B1 H4",
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{
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"structure_string": "Hg3 Te3\n1.0\n2.357628 -4.083532 0.000000\n2.357628 4.083532 0.000000\n0.000000 0.000000 10.413739\nHg Te\n3 3\ndirect\n0.329171 0.329171 0.000000 Hg\n0.000000 0.670829 0.666667 Hg\n0.670829 0.000000 0.333333 Hg\n0.482087 0.482087 0.500000 Te\n0.000000 0.517913 0.166667 Te\n0.517913 0.000000 0.833333 Te\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:23.009000Z",
"spacegroup": 152
},
{
"id": "mp-555888",
"created_at": "2022-09-04T14:44:55.243382Z",
"structure_string": "C8 S4 O16 F16\n1.0\n6.635484 0.000000 0.000000\n0.000000 9.174351 0.000000\n0.000000 2.968794 10.908725\nC S O F\n8 4 16 16\ndirect\n0.380743 0.258550 0.162362 C\n0.272927 0.338393 0.569789 C\n0.619257 0.741450 0.837638 C\n0.227073 0.838393 0.569789 C\n0.119257 0.758550 0.162362 C\n0.727073 0.661607 0.430211 C\n0.880743 0.241450 0.837638 C\n0.772927 0.161607 0.430211 C\n0.383806 0.674695 0.773095 S\n0.616194 0.325305 0.226905 S\n0.116194 0.174695 0.773095 S\n0.883806 0.825305 0.226905 S\n0.065194 0.046104 0.730198 O\n0.623206 0.170908 0.345879 O\n0.094288 0.750679 0.569010 O\n0.934806 0.953896 0.269802 O\n0.376794 0.829092 0.654121 O\n0.565194 0.453896 0.269802 O\n0.718773 0.822503 0.146497 O\n0.218773 0.677497 0.853503 O\n0.905712 0.249321 0.430990 O\n0.123206 0.329092 0.654121 O\n0.281227 0.177497 0.853503 O\n0.405712 0.250679 0.569010 O\n0.876794 0.670908 0.345879 O\n0.434806 0.546104 0.730198 O\n0.594288 0.749321 0.430990 O\n0.781227 0.322503 0.146497 O\n0.161801 0.865637 0.058559 F\n0.254952 0.968926 0.484487 F\n0.745048 0.031074 0.515513 F\n0.754952 0.531074 0.515513 F\n0.085161 0.626162 0.136711 F\n0.838199 0.134363 0.941441 F\n0.245048 0.468926 0.484487 F\n0.338199 0.365637 0.058559 F\n0.228850 0.246070 0.242083 F\n0.585161 0.873838 0.863289 F\n0.771150 0.753930 0.757917 F\n0.914839 0.373838 0.863289 F\n0.661801 0.634363 0.941441 F\n0.271150 0.746070 0.242083 F\n0.728850 0.253930 0.757917 F\n0.414839 0.126162 0.136711 F\n",
"nsites": 44,
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"elements": [
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-S",
"density": 1.9611695786859404,
"density_atomic": 0.06625684085885541,
"volume": 664.0823714147741,
"volume_molar": 9.089085265669024,
"formula_full": "C8 S4 O16 F16",
"formula_reduced": "C2S(OF)4",
"formula_anonymous": "AB2C4D4",
"energy": -275.77781262,
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"updated_at": "2021-11-28T01:36:45.237000Z",
"spacegroup": 14
},
{
"id": "mp-2168",
"created_at": "2022-09-04T14:44:52.947799Z",
"structure_string": "Sn2 Se2\n1.0\n2.144740 -6.006044 0.000000\n2.144740 6.006044 0.000000\n0.000000 0.000000 4.300997\nSn Se\n2 2\ndirect\n0.127194 0.872806 0.750000 Sn\n0.872806 0.127194 0.250000 Sn\n0.355413 0.644587 0.750000 Se\n0.644587 0.355413 0.250000 Se\n",
"nsites": 4,
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"elements": [
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"Se"
],
"chemical_system": "Se-Sn",
"density": 5.924579875502122,
"density_atomic": 0.03609920976017285,
"volume": 110.80574967081627,
"volume_molar": 16.68219553837448,
"formula_full": "Sn2 Se2",
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"formula_anonymous": "AB",
"energy": -17.62667579,
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"updated_at": "2021-11-28T01:36:45.343000Z",
"spacegroup": 63
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{
"id": "mp-758925",
"created_at": "2022-09-04T14:46:12.500254Z",
"structure_string": "Na24 Zn12 As16 H24 O76\n1.0\n12.373284 0.000000 0.000000\n0.000000 12.373284 0.000000\n0.000000 0.000000 12.373284\nNa Zn As H O\n24 12 16 24 76\ndirect\n0.002645 0.252865 0.578776 Na\n0.004507 0.742375 0.326142 Na\n0.078776 0.497355 0.747135 Na\n0.173858 0.995493 0.242375 Na\n0.242375 0.173858 0.995493 Na\n0.247135 0.421224 0.502645 Na\n0.252865 0.578776 0.002645 Na\n0.257625 0.826142 0.495493 Na\n0.326142 0.004507 0.742375 Na\n0.421224 0.502645 0.247135 Na\n0.495493 0.257625 0.826142 Na\n0.497355 0.747135 0.078776 Na\n0.502645 0.247135 0.421224 Na\n0.504507 0.757625 0.673858 Na\n0.578776 0.002645 0.252865 Na\n0.673858 0.504507 0.757625 Na\n0.742375 0.326142 0.004507 Na\n0.747135 0.078776 0.497355 Na\n0.752865 0.921224 0.997355 Na\n0.757625 0.673858 0.504507 Na\n0.826142 0.495493 0.257625 Na\n0.921224 0.997355 0.752865 Na\n0.995493 0.242375 0.173858 Na\n0.997355 0.752865 0.921224 Na\n0.010234 0.752246 0.625017 Zn\n0.125017 0.489766 0.247754 Zn\n0.247754 0.125017 0.489766 Zn\n0.252246 0.874983 0.989766 Zn\n0.374983 0.510234 0.747754 Zn\n0.489766 0.247754 0.125017 Zn\n0.510234 0.747754 0.374983 Zn\n0.625017 0.010234 0.752246 Zn\n0.747754 0.374983 0.510234 Zn\n0.752246 0.625017 0.010234 Zn\n0.874983 0.989766 0.252246 Zn\n0.989766 0.252246 0.874983 Zn\n0.017245 0.982755 0.482755 As\n0.031738 0.031738 0.031738 As\n0.220993 0.279007 0.720993 As\n0.230942 0.730942 0.769058 As\n0.269058 0.269058 0.269058 As\n0.279007 0.720993 0.220993 As\n0.468262 0.968262 0.531738 As\n0.482755 0.017245 0.982755 As\n0.517245 0.517245 0.517245 As\n0.531738 0.468262 0.968262 As\n0.720993 0.220993 0.279007 As\n0.730942 0.769058 0.230942 As\n0.769058 0.230942 0.730942 As\n0.779007 0.779007 0.779007 As\n0.968262 0.531738 0.468262 As\n0.982755 0.482755 0.017245 As\n0.040289 0.178745 0.380287 H\n0.067840 0.301329 0.375974 H\n0.124026 0.932160 0.801329 H\n0.119713 0.959711 0.678745 H\n0.178745 0.380287 0.040289 H\n0.198671 0.624026 0.567840 H\n0.301329 0.375974 0.067840 H\n0.321255 0.619713 0.540289 H\n0.380287 0.040289 0.178745 H\n0.375974 0.067840 0.301329 H\n0.432160 0.698671 0.875974 H\n0.459711 0.821255 0.880287 H\n0.540289 0.321255 0.619713 H\n0.567840 0.198671 0.624026 H\n0.624026 0.567840 0.198671 H\n0.619713 0.540289 0.321255 H\n0.678745 0.119713 0.959711 H\n0.698671 0.875974 0.432160 H\n0.801329 0.124026 0.932160 H\n0.821255 0.880287 0.459711 H\n0.880287 0.459711 0.821255 H\n0.875974 0.432160 0.698671 H\n0.932160 0.801329 0.124026 H\n0.959711 0.678745 0.119713 H\n0.005255 0.251064 0.379159 O\n0.008528 0.546305 0.334431 O\n0.046305 0.165569 0.991472 O\n0.047310 0.452690 0.547310 O\n0.057349 0.416193 0.116828 O\n0.061832 0.561832 0.938168 O\n0.083807 0.883172 0.557349 O\n0.092490 0.308693 0.770555 O\n0.116828 0.057349 0.416193 O\n0.120841 0.994745 0.751064 O\n0.128242 0.668768 0.695662 O\n0.165569 0.991472 0.046305 O\n0.168768 0.804338 0.871758 O\n0.190461 0.190461 0.190461 O\n0.191307 0.229445 0.592490 O\n0.195662 0.371758 0.331232 O\n0.199816 0.800184 0.300184 O\n0.229445 0.592490 0.191307 O\n0.248936 0.620841 0.505255 O\n0.251064 0.379159 0.005255 O\n0.270555 0.407510 0.691307 O\n0.300184 0.199816 0.800184 O\n0.304338 0.628242 0.831232 O\n0.308693 0.770555 0.092490 O\n0.309539 0.809539 0.690461 O\n0.331232 0.195662 0.371758 O\n0.334431 0.008528 0.546305 O\n0.371758 0.331232 0.195662 O\n0.379159 0.005255 0.251064 O\n0.383172 0.942651 0.916193 O\n0.407510 0.691307 0.270555 O\n0.416193 0.116828 0.057349 O\n0.438168 0.438168 0.438168 O\n0.442651 0.583807 0.616828 O\n0.452690 0.547310 0.047310 O\n0.453695 0.834431 0.491472 O\n0.491472 0.453695 0.834431 O\n0.494745 0.748936 0.879159 O\n0.505255 0.248936 0.620841 O\n0.508528 0.953695 0.665569 O\n0.546305 0.334431 0.008528 O\n0.547310 0.047310 0.452690 O\n0.557349 0.083807 0.883172 O\n0.561832 0.938168 0.061832 O\n0.583807 0.616828 0.442651 O\n0.592490 0.191307 0.229445 O\n0.616828 0.442651 0.583807 O\n0.620841 0.505255 0.248936 O\n0.628242 0.831232 0.304338 O\n0.665569 0.508528 0.953695 O\n0.668768 0.695662 0.128242 O\n0.690461 0.309539 0.809539 O\n0.691307 0.270555 0.407510 O\n0.695662 0.128242 0.668768 O\n0.699816 0.699816 0.699816 O\n0.729445 0.907510 0.808693 O\n0.748936 0.879159 0.494745 O\n0.751064 0.120841 0.994745 O\n0.770555 0.092490 0.308693 O\n0.800184 0.300184 0.199816 O\n0.804338 0.871758 0.168768 O\n0.808693 0.729445 0.907510 O\n0.809539 0.690461 0.309539 O\n0.831232 0.304338 0.628242 O\n0.834431 0.491472 0.453695 O\n0.871758 0.168768 0.804338 O\n0.879159 0.494745 0.748936 O\n0.883172 0.557349 0.083807 O\n0.907510 0.808693 0.729445 O\n0.916193 0.383172 0.942651 O\n0.938168 0.061832 0.561832 O\n0.942651 0.916193 0.383172 O\n0.952690 0.952690 0.952690 O\n0.953695 0.665569 0.508528 O\n0.991472 0.046305 0.165569 O\n0.994745 0.751064 0.120841 O\n",
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"formula_full": "Na24 Zn12 As16 H24 O76",
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{
"id": "mp-1521459",
"created_at": "2022-09-04T14:46:23.703063Z",
"structure_string": "Na1 Sr1 Pr1 Se1 O6\n1.0\n0.000000 -4.128091 -4.128091\n4.128091 0.000000 -4.128091\n4.128091 -4.128091 0.000000\nNa Sr Pr Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Se\n0.720970 0.279030 0.279030 O\n0.279030 0.720970 0.720970 O\n0.720970 0.279030 0.720970 O\n0.279030 0.720970 0.279030 O\n0.720970 0.720970 0.279030 O\n0.279030 0.279030 0.720970 O\n",
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"spacegroup": 216
},
{
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