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{
"id": "mp-760921",
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"structure_string": "Co8 O4 F12\n1.0\n3.262369 -3.432344 0.000000\n3.262369 3.432344 0.000000\n0.000000 0.000000 12.236696\nCo O F\n8 4 12\ndirect\n0.959764 0.959764 0.000000 Co\n0.022558 0.022558 0.249469 Co\n0.024170 0.024170 0.500000 Co\n0.022558 0.022558 0.750531 Co\n0.492269 0.492269 0.124877 Co\n0.488736 0.488736 0.625564 Co\n0.488736 0.488736 0.374436 Co\n0.492269 0.492269 0.875123 Co\n0.318547 0.318547 0.248494 O\n0.318547 0.318547 0.751506 O\n0.316533 0.316533 0.500000 O\n0.663394 0.663394 0.000000 O\n0.789808 0.193668 0.125298 F\n0.812991 0.204424 0.621839 F\n0.812991 0.204424 0.378161 F\n0.789808 0.193668 0.874702 F\n0.277676 0.277676 0.000000 F\n0.706166 0.706166 0.251479 F\n0.700126 0.700126 0.500000 F\n0.706166 0.706166 0.748521 F\n0.193668 0.789808 0.125298 F\n0.204424 0.812991 0.621839 F\n0.204424 0.812991 0.378161 F\n0.193668 0.789808 0.874702 F\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.968178 0.000000 0.000000\n-0.007601 -9.982580 0.000000\n1.424161 4.458678 9.694598\nLi Mn Co O\n9 2 5 16\ndirect\n0.387651 0.313919 0.264053 Li\n0.111792 0.429757 0.736041 Li\n0.888208 0.570243 0.263959 Li\n0.872537 0.067025 0.254744 Li\n0.624083 0.181269 0.746510 Li\n0.375917 0.818731 0.253490 Li\n0.127463 0.932975 0.745256 Li\n0.612349 0.686081 0.735947 Li\n0.000000 0.500000 0.500000 Li\n0.262516 0.371920 0.001938 Mn\n0.737484 0.628080 0.998062 Mn\n0.503763 0.740868 0.501020 Co\n0.222567 0.885187 0.998476 Co\n0.000000 0.000000 0.500000 Co\n0.777433 0.114813 0.001524 Co\n0.496237 0.259132 0.498980 Co\n0.819792 0.350186 0.112778 O\n0.559754 0.447372 0.619010 O\n0.297531 0.588862 0.105999 O\n0.321340 0.095639 0.122321 O\n0.081660 0.206932 0.616549 O\n0.785431 0.831303 0.111530 O\n0.560478 0.955957 0.611793 O\n0.077361 0.719428 0.615589 O\n0.922639 0.280572 0.384411 O\n0.702469 0.411138 0.894001 O\n0.440246 0.552628 0.380990 O\n0.439522 0.044043 0.388207 O\n0.214569 0.168697 0.888470 O\n0.918340 0.793068 0.383451 O\n0.678660 0.904361 0.877679 O\n0.180208 0.649814 0.887222 O\n",
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"elements": [
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"density": 4.179513462960794,
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:34:25.972000Z",
"spacegroup": 2
},
{
"id": "mp-1223625",
"created_at": "2022-09-04T14:39:06.862771Z",
"structure_string": "K1 Ba3 Fe8 As8\n1.0\n2.806638 -0.001615 6.589319\n-2.806376 -8.256051 0.001918\n5.610212 -5.503153 0.002745\nK Ba Fe As\n1 3 8 8\ndirect\n-0.000000 -0.000000 -0.000000 K\n-0.000045 0.493560 0.753385 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000045 0.506440 0.246615 Ba\n0.500309 0.625244 0.313074 Fe\n0.500541 0.625329 0.813522 Fe\n0.499761 0.124789 0.062336 Fe\n0.499701 0.124817 0.562456 Fe\n0.499691 0.374756 0.686926 Fe\n0.499459 0.374671 0.186478 Fe\n0.500299 0.875183 0.437544 Fe\n0.500239 0.875211 0.937664 Fe\n0.302800 0.327076 0.509596 As\n0.302118 0.327587 0.011251 As\n0.300525 0.823643 0.263955 As\n0.300956 0.823853 0.762739 As\n0.697200 0.672924 0.490404 As\n0.697882 0.672413 0.988749 As\n0.699044 0.176147 0.237261 As\n0.699475 0.176357 0.736045 As\n",
"nsites": 20,
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"elements": [
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"chemical_system": "As-Ba-Fe-K",
"density": 6.109505288097315,
"density_atomic": 0.04914774711158295,
"volume": 406.9362519220434,
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"formula_full": "K1 Ba3 Fe8 As8",
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"energy": -121.58751246,
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{
"id": "mp-1238872",
"created_at": "2022-09-04T14:39:15.625335Z",
"structure_string": "Cu1 Cl2\n1.0\n6.662224 -1.768523 0.000000\n6.662224 1.768523 0.000000\n6.192760 0.000000 3.026983\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.734732 0.734732 0.734732 Cl\n0.265268 0.265268 0.265268 Cl\n",
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"elements": [
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"density": 3.1300151801702505,
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"volume": 71.32962165709345,
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"formula_full": "Cu1 Cl2",
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"spacegroup": 166
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{
"id": "mp-1177679",
"created_at": "2022-09-04T14:39:07.843626Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n5.132060 0.000000 0.000000\n0.000000 6.559984 0.000000\n0.000000 0.156140 10.663580\nLi Fe Si O\n6 4 4 16\ndirect\n0.430101 0.883905 0.156459 Li\n0.936646 0.376425 0.336658 Li\n0.527301 0.626406 0.423736 Li\n0.569899 0.883905 0.656459 Li\n0.063354 0.376425 0.836658 Li\n0.472699 0.626406 0.923736 Li\n0.427120 0.369248 0.160356 Fe\n0.936909 0.890750 0.337091 Fe\n0.572880 0.369248 0.660356 Fe\n0.063091 0.890750 0.837091 Fe\n0.931800 0.631983 0.093829 Si\n0.439201 0.135291 0.411692 Si\n0.068200 0.631983 0.593829 Si\n0.560799 0.135291 0.911692 Si\n0.484857 0.124446 0.058638 O\n0.610397 0.634592 0.092758 O\n0.044346 0.829973 0.172876 O\n0.040432 0.427462 0.163196 O\n0.563327 0.929186 0.339795 O\n0.543718 0.349978 0.345947 O\n0.121131 0.122377 0.386249 O\n0.962197 0.651563 0.444824 O\n0.515143 0.124446 0.558638 O\n0.389603 0.634592 0.592758 O\n0.955654 0.829973 0.672876 O\n0.959568 0.427462 0.663196 O\n0.436673 0.929186 0.839795 O\n0.456282 0.349978 0.845947 O\n0.878869 0.122377 0.886249 O\n0.037803 0.651563 0.944824 O\n",
"nsites": 30,
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"elements": [
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],
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"volume": 359.00255276057,
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"formula_full": "Li6 Fe4 Si4 O16",
"formula_reduced": "Li3Fe2(SiO4)2",
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"updated_at": "2021-11-28T01:34:34.216000Z",
"spacegroup": 7
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{
"id": "mp-1184644",
"created_at": "2022-09-04T14:39:07.295768Z",
"structure_string": "Ho2 Tl1 In1\n1.0\n0.000000 3.772012 3.772012\n3.772012 0.000000 3.772012\n3.772012 3.772012 0.000000\nHo Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"density": 10.041209960417506,
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"formula_full": "Ho2 Tl1 In1",
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"updated_at": "2021-11-28T01:34:32.111000Z",
"spacegroup": 225
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{
"id": "mp-1073876",
"created_at": "2022-09-04T14:39:07.853402Z",
"structure_string": "Mg12 Si10\n1.0\n1.984391 15.406664 0.000000\n-1.984391 15.406664 0.000000\n0.000000 0.162456 7.024034\nMg Si\n12 10\ndirect\n0.721089 0.721089 0.950473 Mg\n0.993922 0.993922 0.517323 Mg\n0.565648 0.565648 0.698561 Mg\n0.419354 0.419354 0.329369 Mg\n0.836428 0.836428 0.385966 Mg\n0.158370 0.158370 0.708311 Mg\n0.528466 0.528466 0.207758 Mg\n0.456994 0.456994 0.832913 Mg\n0.276958 0.276958 0.718113 Mg\n0.173616 0.173616 0.223054 Mg\n0.724706 0.724706 0.485222 Mg\n0.272654 0.272654 0.215074 Mg\n0.966046 0.966046 0.143373 Si\n0.019296 0.019296 0.893634 Si\n0.632217 0.632217 0.989577 Si\n0.349726 0.349726 0.016129 Si\n0.908180 0.908180 0.644450 Si\n0.084211 0.084211 0.400703 Si\n0.633763 0.633763 0.432322 Si\n0.361257 0.361257 0.650622 Si\n0.894707 0.894707 0.006827 Si\n0.087930 0.087930 0.046547 Si\n",
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{
"id": "mp-974774",
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"structure_string": "Rb3 Tc1\n1.0\n-3.082435 3.082435 5.619647\n3.082435 -3.082435 5.619647\n3.082435 3.082435 -5.619647\nRb Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tc\n",
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"formula_full": "Rb3 Tc1",
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"spacegroup": 139
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{
"id": "mp-1223941",
"created_at": "2022-09-04T14:39:07.866041Z",
"structure_string": "K1 Co2 O4\n1.0\n-1.612424 -2.518611 0.000000\n-1.612424 2.518611 0.000000\n0.000000 0.000000 -12.089650\nK Co O\n1 2 4\ndirect\n0.332883 0.667117 0.750000 K\n0.997906 0.002094 0.496462 Co\n0.997906 0.002094 0.003538 Co\n0.689450 0.310550 0.589085 O\n0.312853 0.687147 0.425844 O\n0.312853 0.687147 0.074156 O\n0.689450 0.310550 0.910915 O\n",
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"formula_full": "K1 Co2 O4",
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{
"id": "mp-1212440",
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"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
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"formula_full": "Ho6 Co16 Sn8",
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{
"id": "mp-1025280",
"created_at": "2022-09-04T14:39:07.231418Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n-2.002986 2.002986 6.479237\n2.002986 -2.002986 6.479237\n2.002986 2.002986 -6.479237\nSr Cu O F\n2 1 2 2\ndirect\n0.365458 0.365458 0.000000 Sr\n0.634542 0.634542 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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"formula_full": "Sr2 Cu1 O2 F2",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -39.71814041,
"band_gap": 0.0,
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"total_magnetization": 0.0007221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.848000Z",
"spacegroup": 139
},
{
"id": "mp-1183887",
"created_at": "2022-09-04T14:39:08.617733Z",
"structure_string": "Eu2 Bi1 Au1\n1.0\n0.000000 3.907496 3.907496\n3.907496 0.000000 3.907496\n3.907496 3.907496 0.000000\nEu Bi Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n",
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"nelements": 3,
"elements": [
"Eu",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Eu",
"density": 9.878826047672352,
"density_atomic": 0.03352234329772314,
"volume": 119.32340064877513,
"volume_molar": 17.96455786671998,
"formula_full": "Eu2 Bi1 Au1",
"formula_reduced": "Eu2BiAu",
"formula_anonymous": "ABC2",
"energy": -31.11140137,
"energy_per_atom": -7.7778503425,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -31.11140137,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.9669186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.492000Z",
"spacegroup": 225
}
]
}