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{
"id": "mp-884085",
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"structure_string": "Li4 Cu2 S4\n1.0\n3.947216 -3.971014 0.000000\n3.947216 3.971014 0.000000\n0.000000 0.000000 5.805958\nLi Cu S\n4 2 4\ndirect\n0.503278 0.003192 0.751686 Li\n0.003192 0.503278 0.751686 Li\n0.503278 0.003192 0.248314 Li\n0.003192 0.503278 0.248314 Li\n0.999197 0.999197 0.251421 Cu\n0.999197 0.999197 0.748579 Cu\n0.772597 0.772597 0.000000 S\n0.232628 0.775964 0.500000 S\n0.775964 0.232628 0.500000 S\n0.228144 0.228144 0.000000 S\n",
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{
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{
"id": "mp-21991",
"created_at": "2022-09-04T14:48:16.811874Z",
"structure_string": "Rh34 S30\n1.0\n10.019205 0.000000 0.000000\n0.000000 10.019205 0.000000\n0.000000 0.000000 10.019205\nRh S\n34 30\ndirect\n0.357299 0.357299 0.142369 Rh\n0.357299 0.857631 0.357299 Rh\n0.357299 0.142369 0.642701 Rh\n0.142369 0.357299 0.642701 Rh\n0.857631 0.357299 0.357299 Rh\n0.642701 0.357299 0.142369 Rh\n0.357299 0.642701 0.142369 Rh\n0.142369 0.357299 0.357299 Rh\n0.357299 0.142369 0.357299 Rh\n0.642701 0.857631 0.357299 Rh\n0.142369 0.642701 0.642701 Rh\n0.642701 0.142369 0.642701 Rh\n0.857631 0.642701 0.357299 Rh\n0.857631 0.357299 0.642701 Rh\n0.357299 0.857631 0.642701 Rh\n0.357299 0.642701 0.857631 Rh\n0.642701 0.357299 0.857631 Rh\n0.642701 0.642701 0.142369 Rh\n0.357299 0.357299 0.857631 Rh\n0.642701 0.642701 0.857631 Rh\n0.142369 0.642701 0.357299 Rh\n0.857631 0.642701 0.642701 Rh\n0.642701 0.142369 0.357299 Rh\n0.642701 0.857631 0.642701 Rh\n0.000000 0.238578 0.000000 Rh\n0.000000 0.000000 0.238578 Rh\n0.000000 0.000000 0.761422 Rh\n0.761422 0.000000 0.000000 Rh\n0.238578 0.000000 0.000000 Rh\n0.000000 0.761422 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.169608 0.500000 0.169608 S\n0.169608 0.830392 0.500000 S\n0.169608 0.169608 0.500000 S\n0.169608 0.500000 0.830392 S\n0.830392 0.500000 0.169608 S\n0.500000 0.169608 0.169608 S\n0.500000 0.830392 0.169608 S\n0.500000 0.169608 0.830392 S\n0.830392 0.830392 0.500000 S\n0.830392 0.169608 0.500000 S\n0.500000 0.830392 0.830392 S\n0.830392 0.500000 0.830392 S\n0.229337 0.229337 0.000000 S\n0.229337 0.000000 0.229337 S\n0.229337 0.000000 0.770663 S\n0.000000 0.229337 0.770663 S\n0.000000 0.229337 0.229337 S\n0.770663 0.229337 0.000000 S\n0.229337 0.770663 0.000000 S\n0.770663 0.000000 0.229337 S\n0.000000 0.770663 0.770663 S\n0.770663 0.000000 0.770663 S\n0.000000 0.770663 0.229337 S\n0.770663 0.770663 0.000000 S\n0.500000 0.500000 0.262797 S\n0.500000 0.737203 0.500000 S\n0.500000 0.262797 0.500000 S\n0.262797 0.500000 0.500000 S\n0.737203 0.500000 0.500000 S\n0.500000 0.500000 0.737203 S\n",
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"elements": [
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"volume": 1005.7725720441689,
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"formula_full": "Rh34 S30",
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"energy": -416.33826726,
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"updated_at": "2021-11-28T01:40:05.614000Z",
"spacegroup": 221
},
{
"id": "mp-753243",
"created_at": "2022-09-04T14:48:16.567699Z",
"structure_string": "Li6 Fe5 Ni1 O12\n1.0\n4.364774 2.511715 0.000000\n-4.364774 2.511715 0.000000\n0.000000 1.484181 9.890780\nLi Fe Ni O\n6 5 1 12\ndirect\n0.112457 0.113845 0.746142 Li\n0.561781 0.231400 0.258169 Li\n0.226004 0.556699 0.260924 Li\n0.768600 0.438219 0.741831 Li\n0.443301 0.773996 0.739076 Li\n0.886155 0.887543 0.253858 Li\n0.499581 0.500419 0.500000 Fe\n0.833887 0.166113 0.500000 Fe\n0.166003 0.833997 0.500000 Fe\n0.667315 0.332685 0.000000 Fe\n0.332633 0.667367 0.000000 Fe\n0.999379 0.000621 0.000000 Ni\n0.216173 0.216484 0.384207 O\n0.709585 0.055946 0.888452 O\n0.016473 0.689017 0.890845 O\n0.467433 0.150489 0.616130 O\n0.152470 0.468797 0.616768 O\n0.382666 0.362969 0.891437 O\n0.637031 0.617334 0.108563 O\n0.849511 0.532567 0.383870 O\n0.531203 0.847530 0.383232 O\n0.944054 0.290415 0.111548 O\n0.310983 0.983527 0.109155 O\n0.783516 0.783827 0.615793 O\n",
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"density": 4.37639122889562,
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{
"id": "mp-669421",
"created_at": "2022-09-04T14:48:16.861258Z",
"structure_string": "Al4 Tl4 Si4 O16\n1.0\n5.579793 0.000000 0.000000\n0.000000 7.368093 0.000000\n0.000000 0.000000 9.128100\nAl Tl Si O\n4 4 4 16\ndirect\n0.250000 0.999317 0.567769 Al\n0.250000 0.500683 0.067769 Al\n0.750000 0.499317 0.932231 Al\n0.750000 0.000683 0.432231 Al\n0.250000 0.626214 0.748179 Tl\n0.750000 0.126214 0.751821 Tl\n0.750000 0.373786 0.251821 Tl\n0.250000 0.873786 0.248179 Tl\n0.750000 0.813437 0.086706 Si\n0.750000 0.686563 0.586706 Si\n0.250000 0.313437 0.413294 Si\n0.250000 0.186563 0.913294 Si\n0.031311 0.148095 0.442468 O\n0.250000 0.107641 0.744141 O\n0.750000 0.607641 0.755859 O\n0.750000 0.541117 0.462719 O\n0.250000 0.041117 0.037281 O\n0.968689 0.648095 0.057532 O\n0.468689 0.351905 0.942468 O\n0.468689 0.148095 0.442468 O\n0.250000 0.392359 0.244141 O\n0.750000 0.958883 0.962719 O\n0.250000 0.458883 0.537281 O\n0.531311 0.648095 0.057532 O\n0.531311 0.851905 0.557532 O\n0.031311 0.351905 0.942468 O\n0.750000 0.892359 0.255859 O\n0.968689 0.851905 0.557532 O\n",
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"formula_full": "Al4 Tl4 Si4 O16",
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"spacegroup": 62
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{
"id": "mp-1227780",
"created_at": "2022-09-04T14:48:16.469026Z",
"structure_string": "Ce2 Ti2 Fe22 H1\n1.0\n2.365971 6.050582 0.000000\n-2.365971 6.050582 0.000000\n0.000000 0.078709 11.991771\nCe Ti Fe H\n2 2 22 1\ndirect\n0.996214 0.996214 0.003841 Ce\n0.496224 0.496224 0.503471 Ce\n0.684252 0.684252 0.315517 Ti\n0.183841 0.183841 0.816061 Ti\n0.612227 0.612227 0.110632 Fe\n0.112344 0.112344 0.610974 Fe\n0.888452 0.888452 0.387709 Fe\n0.389230 0.389230 0.887597 Fe\n0.113452 0.113452 0.386987 Fe\n0.612993 0.612993 0.887168 Fe\n0.385477 0.385477 0.114529 Fe\n0.884456 0.884456 0.615193 Fe\n0.248378 0.749525 0.250267 Fe\n0.748869 0.248907 0.749523 Fe\n0.749525 0.248378 0.250267 Fe\n0.248907 0.748869 0.749523 Fe\n0.500600 0.999952 0.001182 Fe\n0.000632 0.499807 0.501141 Fe\n0.999952 0.500600 0.001182 Fe\n0.499807 0.000632 0.501141 Fe\n0.321265 0.321265 0.321005 Fe\n0.821339 0.821339 0.821698 Fe\n0.178413 0.178413 0.178583 Fe\n0.678286 0.678286 0.679046 Fe\n0.822831 0.822831 0.177317 Fe\n0.322702 0.322702 0.677847 Fe\n0.499331 0.499331 0.000599 H\n",
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{
"id": "mp-769468",
"created_at": "2022-09-04T14:48:15.651482Z",
"structure_string": "Rb4 Fe12 O20\n1.0\n3.113237 0.000000 0.000000\n0.000000 9.579263 0.000000\n0.000000 0.000000 15.532961\nRb Fe O\n4 12 20\ndirect\n0.000000 0.721016 0.377943 Rb\n0.500000 0.278984 0.877943 Rb\n0.000000 0.219241 0.120494 Rb\n0.500000 0.780759 0.620494 Rb\n0.000000 0.641367 0.835561 Fe\n0.500000 0.607097 0.010276 Fe\n0.000000 0.572262 0.179917 Fe\n0.500000 0.427738 0.679917 Fe\n0.000000 0.392903 0.510276 Fe\n0.500000 0.358633 0.335561 Fe\n0.000000 0.140216 0.664218 Fe\n0.500000 0.104575 0.489558 Fe\n0.000000 0.071130 0.319873 Fe\n0.500000 0.928870 0.819873 Fe\n0.000000 0.895425 0.989558 Fe\n0.500000 0.859784 0.164218 Fe\n0.000000 0.732122 0.075297 O\n0.500000 0.686578 0.226945 O\n0.500000 0.556545 0.780348 O\n0.000000 0.528575 0.944397 O\n0.000000 0.519384 0.610654 O\n0.500000 0.480616 0.110654 O\n0.500000 0.471425 0.444397 O\n0.000000 0.443455 0.280348 O\n0.000000 0.313422 0.726945 O\n0.500000 0.267878 0.575297 O\n0.000000 0.227860 0.422926 O\n0.500000 0.185380 0.271468 O\n0.500000 0.056963 0.721078 O\n0.000000 0.025516 0.555453 O\n0.000000 0.015925 0.893153 O\n0.500000 0.984075 0.393153 O\n0.500000 0.974484 0.055453 O\n0.000000 0.943037 0.221078 O\n0.000000 0.814620 0.771468 O\n0.500000 0.772140 0.922926 O\n",
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"formula_full": "Rb4 Fe12 O20",
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{
"id": "mp-1098533",
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"structure_string": "Cs1 Mg30 B1 O31\n1.0\n8.581378 0.000000 0.000000\n0.000000 8.651702 0.000000\n0.000000 0.000000 8.772006\nCs Mg B O\n1 30 1 31\ndirect\n0.000000 0.000000 0.009369 Cs\n0.500000 0.000000 0.014341 Mg\n0.000000 0.500000 0.999411 Mg\n0.000000 0.000000 0.505430 Mg\n0.500000 0.000000 0.501547 Mg\n0.000000 0.500000 0.501039 Mg\n0.500000 0.500000 0.502929 Mg\n0.741754 0.742435 0.997158 Mg\n0.258246 0.742435 0.997158 Mg\n0.741754 0.257565 0.997158 Mg\n0.258246 0.257565 0.997158 Mg\n0.749220 0.748984 0.501012 Mg\n0.250780 0.748984 0.501012 Mg\n0.749220 0.251016 0.501012 Mg\n0.250780 0.251016 0.501012 Mg\n0.745646 0.000000 0.745172 Mg\n0.254354 0.000000 0.745172 Mg\n0.742635 0.500000 0.748509 Mg\n0.257365 0.500000 0.748509 Mg\n0.750028 0.000000 0.261846 Mg\n0.249972 0.000000 0.261846 Mg\n0.753463 0.500000 0.250020 Mg\n0.246537 0.500000 0.250020 Mg\n0.000000 0.744003 0.745719 Mg\n0.500000 0.736450 0.751934 Mg\n0.000000 0.255997 0.745719 Mg\n0.500000 0.263550 0.751934 Mg\n0.000000 0.746362 0.257260 Mg\n0.500000 0.751369 0.250644 Mg\n0.000000 0.253638 0.257260 Mg\n0.500000 0.248631 0.250644 Mg\n0.500000 0.500000 0.049105 B\n0.000000 0.000000 0.720337 O\n0.000000 0.500000 0.745374 O\n0.500000 0.500000 0.728805 O\n0.000000 0.000000 0.291196 O\n0.500000 0.000000 0.251938 O\n0.000000 0.500000 0.251332 O\n0.500000 0.500000 0.219431 O\n0.749528 0.745002 0.749684 O\n0.250472 0.745002 0.749684 O\n0.749528 0.254998 0.749684 O\n0.250472 0.254998 0.749684 O\n0.750400 0.751366 0.247272 O\n0.249600 0.751366 0.247272 O\n0.750400 0.248634 0.247272 O\n0.249600 0.248634 0.247272 O\n0.711504 0.000000 0.984500 O\n0.288496 0.000000 0.984500 O\n0.704630 0.500000 0.006017 O\n0.295370 0.500000 0.006017 O\n0.742803 0.000000 0.500862 O\n0.257197 0.000000 0.500862 O\n0.746600 0.500000 0.491870 O\n0.253400 0.500000 0.491870 O\n0.000000 0.712622 0.996261 O\n0.500000 0.708824 0.007677 O\n0.000000 0.287378 0.996261 O\n0.500000 0.291176 0.007677 O\n0.000000 0.741524 0.500484 O\n0.500000 0.743740 0.490182 O\n0.000000 0.258476 0.500484 O\n0.500000 0.256260 0.490182 O\n",
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