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{
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{
"id": "mp-866020",
"created_at": "2022-09-04T14:46:55.188389Z",
"structure_string": "Yb1 Sm1 Hg2\n1.0\n0.000000 3.766563 3.766563\n3.766563 0.000000 3.766563\n3.766563 3.766563 0.000000\nYb Sm Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"density": 11.258220140726168,
"density_atomic": 0.03742779895550511,
"volume": 106.87243470435644,
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"formula_full": "Yb1 Sm1 Hg2",
"formula_reduced": "YbSmHg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:47.462000Z",
"spacegroup": 225
},
{
"id": "mp-1223791",
"created_at": "2022-09-04T14:47:43.992946Z",
"structure_string": "In1 Ga1 As2\n1.0\n7.007660 -2.114415 0.000000\n7.007660 2.114415 0.000000\n6.369679 0.000000 3.606277\nIn Ga As\n1 1 2\ndirect\n0.375142 0.375142 0.375142 In\n0.875211 0.875211 0.875211 Ga\n0.995250 0.995250 0.995250 As\n0.504396 0.504396 0.504396 As\n",
"nsites": 4,
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"density": 5.195681428835323,
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"volume": 106.86914410729287,
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"formula_full": "In1 Ga1 As2",
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"updated_at": "2021-11-28T01:38:16.809000Z",
"spacegroup": 160
},
{
"id": "mp-1217392",
"created_at": "2022-09-04T14:40:54.370681Z",
"structure_string": "Tl10 Re12 S16 Cl14\n1.0\n17.660419 -4.795142 0.000000\n17.660419 4.795142 0.000000\n16.358446 0.000000 8.202745\nTl Re S Cl\n10 12 16 14\ndirect\n0.749053 0.449600 0.050014 Tl\n0.449600 0.050014 0.749053 Tl\n0.050014 0.749053 0.449600 Tl\n0.550014 0.949600 0.249053 Tl\n0.949600 0.249053 0.550014 Tl\n0.249053 0.550014 0.949600 Tl\n0.843828 0.843828 0.843828 Tl\n0.343828 0.343828 0.343828 Tl\n0.157658 0.157658 0.157658 Tl\n0.657658 0.657658 0.657658 Tl\n0.349257 0.660092 0.552011 Re\n0.660092 0.552011 0.349257 Re\n0.552011 0.349257 0.660092 Re\n0.052011 0.160092 0.849257 Re\n0.160092 0.849257 0.052011 Re\n0.849257 0.052011 0.160092 Re\n0.650501 0.339676 0.448253 Re\n0.339676 0.448253 0.650501 Re\n0.448253 0.650501 0.339676 Re\n0.948253 0.839676 0.150501 Re\n0.839676 0.150501 0.948253 Re\n0.150501 0.948253 0.839676 Re\n0.556846 0.556846 0.556846 S\n0.056846 0.056846 0.056846 S\n0.443128 0.443128 0.443128 S\n0.943128 0.943128 0.943128 S\n0.261172 0.459550 0.836446 S\n0.459550 0.836446 0.261172 S\n0.836446 0.261172 0.459550 S\n0.336446 0.959550 0.761172 S\n0.959550 0.761172 0.336446 S\n0.761172 0.336446 0.959550 S\n0.739407 0.539622 0.163672 S\n0.539622 0.163672 0.739407 S\n0.163672 0.739407 0.539622 S\n0.663672 0.039622 0.239407 S\n0.039622 0.239407 0.663672 S\n0.239407 0.663672 0.039622 S\n0.145891 0.865973 0.631245 Cl\n0.865973 0.631245 0.145891 Cl\n0.631245 0.145891 0.865973 Cl\n0.131245 0.365973 0.645891 Cl\n0.365973 0.645891 0.131245 Cl\n0.645891 0.131245 0.365973 Cl\n0.852537 0.129773 0.374713 Cl\n0.129773 0.374713 0.852537 Cl\n0.374713 0.852537 0.129773 Cl\n0.874713 0.629773 0.352537 Cl\n0.629773 0.352537 0.874713 Cl\n0.352537 0.874713 0.629773 Cl\n0.236396 0.236396 0.236396 Cl\n0.736396 0.736396 0.736396 Cl\n",
"nsites": 52,
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"elements": [
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"Re",
"S",
"Cl"
],
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"density": 6.320102771447618,
"density_atomic": 0.03742929624142339,
"volume": 1389.2860732564634,
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"formula_full": "Tl10 Re12 S16 Cl14",
"formula_reduced": "Tl5Re6S8Cl7",
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"updated_at": "2021-11-28T01:35:02.233000Z",
"spacegroup": 161
},
{
"id": "mp-31495",
"created_at": "2022-09-04T14:41:03.857171Z",
"structure_string": "Ag2 Te4 Au2\n1.0\n4.775791 0.000000 0.000000\n0.000000 4.990799 0.000000\n0.000000 0.000000 8.967253\nAg Te Au\n2 4 2\ndirect\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.823080 0.500000 0.750000 Te\n0.176920 0.500000 0.250000 Te\n0.682333 0.000000 0.250000 Te\n0.317667 0.000000 0.750000 Te\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 8,
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],
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"volume": 213.73459135410528,
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"formula_full": "Ag2 Te4 Au2",
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"updated_at": "2021-11-28T01:35:16.774000Z",
"spacegroup": 51
},
{
"id": "mp-1232294",
"created_at": "2022-09-04T14:41:58.044398Z",
"structure_string": "Pm4 Mg2 S8\n1.0\n0.000000 5.718657 5.718657\n5.718657 0.000000 5.718657\n5.718657 5.718657 0.000000\nPm Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Pm\n0.625000 0.625000 0.125000 Pm\n0.125000 0.625000 0.625000 Pm\n0.625000 0.625000 0.625000 Pm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.377746 0.377746 0.377746 S\n0.866762 0.377746 0.377746 S\n0.377746 0.866762 0.377746 S\n0.377746 0.377746 0.866762 S\n0.872254 0.872254 0.383238 S\n0.872254 0.383238 0.872254 S\n0.383238 0.872254 0.872254 S\n0.872254 0.872254 0.872254 S\n",
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],
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"density": 3.929560831945539,
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"volume": 374.0349130291891,
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"formula_full": "Pm4 Mg2 S8",
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"formula_anonymous": "AB2C4",
"energy": -84.64856878,
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"spacegroup": 227
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{
"id": "mp-1208790",
"created_at": "2022-09-04T14:47:10.901481Z",
"structure_string": "Tb46 Cd8 Rh14\n1.0\n4.882533 -8.456795 0.000000\n4.882533 8.456795 0.000000\n0.000000 0.000000 21.999251\nTb Cd Rh\n46 8 14\ndirect\n0.208219 0.416438 0.720570 Tb\n0.208219 0.791781 0.720570 Tb\n0.791781 0.583562 0.220570 Tb\n0.583562 0.791781 0.720570 Tb\n0.791781 0.208219 0.220570 Tb\n0.416438 0.208219 0.220570 Tb\n0.792110 0.584221 0.947221 Tb\n0.792110 0.207890 0.947221 Tb\n0.207890 0.415779 0.447221 Tb\n0.415779 0.207890 0.947221 Tb\n0.207890 0.792110 0.447221 Tb\n0.584221 0.792110 0.447221 Tb\n0.210319 0.420639 0.990217 Tb\n0.210319 0.789681 0.990217 Tb\n0.789681 0.579361 0.490217 Tb\n0.579361 0.789681 0.990217 Tb\n0.789681 0.210319 0.490217 Tb\n0.420639 0.210319 0.490217 Tb\n0.872580 0.745160 0.636154 Tb\n0.872580 0.127420 0.636154 Tb\n0.127420 0.254840 0.136154 Tb\n0.254840 0.127420 0.636154 Tb\n0.127420 0.872580 0.136154 Tb\n0.745160 0.872580 0.136154 Tb\n0.457960 0.915921 0.856512 Tb\n0.457960 0.542040 0.856512 Tb\n0.542040 0.084079 0.356512 Tb\n0.084079 0.542040 0.856512 Tb\n0.542040 0.457960 0.356512 Tb\n0.915921 0.457960 0.356512 Tb\n0.000000 0.000000 0.996752 Tb\n0.000000 0.000000 0.496752 Tb\n0.459831 0.919662 0.584486 Tb\n0.459831 0.540169 0.584486 Tb\n0.540169 0.080338 0.084486 Tb\n0.080338 0.540169 0.584486 Tb\n0.540169 0.459831 0.084486 Tb\n0.919662 0.459831 0.084486 Tb\n0.798252 0.596503 0.782896 Tb\n0.798252 0.201748 0.782896 Tb\n0.201748 0.403497 0.282896 Tb\n0.403497 0.201748 0.782896 Tb\n0.201748 0.798252 0.282896 Tb\n0.596503 0.798252 0.282896 Tb\n0.666667 0.333333 0.643717 Tb\n0.333333 0.666667 0.143717 Tb\n0.000000 0.000000 0.749731 Cd\n0.000000 0.000000 0.249731 Cd\n0.107662 0.215325 0.863505 Cd\n0.107662 0.892338 0.863505 Cd\n0.892338 0.784675 0.363505 Cd\n0.784675 0.892338 0.863505 Cd\n0.892338 0.107662 0.363505 Cd\n0.215325 0.107662 0.363505 Cd\n0.521869 0.043739 0.709287 Rh\n0.521869 0.478131 0.709287 Rh\n0.478131 0.956261 0.209287 Rh\n0.956261 0.478131 0.709287 Rh\n0.478131 0.521869 0.209287 Rh\n0.043739 0.521869 0.209287 Rh\n0.666667 0.333333 0.862552 Rh\n0.333333 0.666667 0.362552 Rh\n0.143112 0.286224 0.563808 Rh\n0.143112 0.856888 0.563808 Rh\n0.856888 0.713776 0.063808 Rh\n0.713776 0.856888 0.563808 Rh\n0.856888 0.143112 0.063808 Rh\n0.286224 0.143112 0.063808 Rh\n",
"nsites": 68,
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"elements": [
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"Cd",
"Rh"
],
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"density": 8.820870197158818,
"density_atomic": 0.037430017650022324,
"volume": 1816.7236958265084,
"volume_molar": 16.089067379845083,
"formula_full": "Tb46 Cd8 Rh14",
"formula_reduced": "Tb23Cd4Rh7",
"formula_anonymous": "A4B7C23",
"energy": -358.64727003,
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"updated_at": "2021-11-28T01:37:58.178000Z",
"spacegroup": 186
},
{
"id": "mp-733489",
"created_at": "2022-09-04T14:44:16.617498Z",
"structure_string": "Sb4 H4 C8 N4 Cl44\n1.0\n10.471633 0.000000 0.000000\n0.000000 11.422784 0.000000\n0.000000 7.242034 14.294541\nSb H C N Cl\n4 4 8 4 44\ndirect\n0.286640 0.295362 0.697107 Sb\n0.213360 0.295362 0.197107 Sb\n0.713360 0.704638 0.302893 Sb\n0.786640 0.704638 0.802893 Sb\n0.183197 0.631044 0.681358 H\n0.316803 0.631044 0.181358 H\n0.816803 0.368956 0.318642 H\n0.683197 0.368956 0.818642 H\n0.239459 0.823452 0.578250 C\n0.260541 0.823452 0.078250 C\n0.760541 0.176548 0.421750 C\n0.739459 0.176548 0.921750 C\n0.269363 0.716237 0.753144 C\n0.230637 0.716237 0.253144 C\n0.730637 0.283763 0.246856 C\n0.769363 0.283763 0.746856 C\n0.227716 0.716207 0.675848 N\n0.272284 0.716207 0.175848 N\n0.772284 0.283793 0.324152 N\n0.727716 0.283793 0.824152 N\n0.107390 0.420545 0.714879 Cl\n0.392610 0.420545 0.214879 Cl\n0.892610 0.579455 0.285121 Cl\n0.607390 0.579455 0.785121 Cl\n0.463058 0.173449 0.679635 Cl\n0.036942 0.173449 0.179635 Cl\n0.536942 0.826551 0.320365 Cl\n0.963058 0.826551 0.820365 Cl\n0.386030 0.296625 0.832336 Cl\n0.113970 0.296625 0.332336 Cl\n0.613970 0.703375 0.167664 Cl\n0.886030 0.703375 0.667664 Cl\n0.391888 0.497921 0.597560 Cl\n0.108112 0.497921 0.097560 Cl\n0.608112 0.502079 0.402440 Cl\n0.891888 0.502079 0.902440 Cl\n0.177173 0.096123 0.797607 Cl\n0.322827 0.096123 0.297607 Cl\n0.822827 0.903877 0.202393 Cl\n0.677173 0.903877 0.702393 Cl\n0.178168 0.296380 0.564138 Cl\n0.321832 0.296380 0.064138 Cl\n0.821832 0.703620 0.435862 Cl\n0.678168 0.703620 0.935862 Cl\n0.173182 0.971593 0.568320 Cl\n0.326818 0.971593 0.068320 Cl\n0.826818 0.028407 0.431680 Cl\n0.673182 0.028407 0.931680 Cl\n0.402991 0.844661 0.545596 Cl\n0.097009 0.844661 0.045596 Cl\n0.597009 0.155339 0.454404 Cl\n0.902991 0.155339 0.954404 Cl\n0.151345 0.768565 0.508087 Cl\n0.348655 0.768565 0.008087 Cl\n0.848655 0.231435 0.491913 Cl\n0.651345 0.231435 0.991913 Cl\n0.245227 0.583261 0.855123 Cl\n0.254773 0.583261 0.355123 Cl\n0.754773 0.416739 0.144877 Cl\n0.745227 0.416739 0.644877 Cl\n0.346065 0.843475 0.753860 Cl\n0.153935 0.843475 0.253860 Cl\n0.653935 0.156525 0.246140 Cl\n0.846065 0.156525 0.746140 Cl\n",
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