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{
"id": "mp-720216",
"created_at": "2022-09-04T14:47:05.131927Z",
"structure_string": "Ca3 Y9 Al18 Cr1 Si1 O48\n1.0\n10.499296 0.000000 0.000000\n-3.515298 9.895958 0.000000\n-3.474121 -4.923355 8.603483\nCa Y Al Cr Si O\n3 9 18 1 1 48\ndirect\n0.117974 0.870943 0.242291 Ca\n0.627923 0.252410 0.878030 Ca\n0.245053 0.617792 0.373065 Ca\n0.368536 0.742920 0.119292 Y\n0.754581 0.380775 0.627850 Y\n0.881449 0.130575 0.758585 Y\n0.748082 0.875435 0.121062 Y\n0.624749 0.372335 0.247954 Y\n0.874928 0.754114 0.629298 Y\n0.126652 0.248756 0.371612 Y\n0.373803 0.624513 0.747197 Y\n0.253598 0.127345 0.876580 Y\n0.373447 0.128047 0.251093 Al\n0.251295 0.377498 0.127053 Al\n0.498961 0.499539 0.498754 Al\n0.123731 0.748504 0.873611 Al\n0.750520 0.125697 0.371952 Al\n0.629499 0.750819 0.374061 Al\n0.001853 0.000746 0.002573 Al\n0.125458 0.374797 0.749744 Al\n0.001230 0.001038 0.502840 Al\n0.499244 0.501441 0.998986 Al\n0.004125 0.498364 0.498973 Al\n0.371172 0.249754 0.627970 Al\n0.873205 0.250290 0.124218 Al\n0.248973 0.872130 0.629853 Al\n0.500331 0.001815 0.000531 Al\n0.749960 0.625316 0.874736 Al\n0.626174 0.871070 0.749775 Al\n0.997397 0.497834 0.998175 Al\n0.495689 0.998663 0.499240 Cr\n0.874853 0.626518 0.249919 Si\n0.116220 0.694403 0.015702 O\n0.522679 0.320806 0.402751 O\n0.700069 0.581355 0.678958 O\n0.387422 0.982876 0.303749 O\n0.198751 0.520359 0.116129 O\n0.487579 0.809538 0.383388 O\n0.697668 0.119180 0.518556 O\n0.597494 0.981108 0.179576 O\n0.979194 0.600225 0.675161 O\n0.802499 0.322728 0.421201 O\n0.822322 0.921572 0.801255 O\n0.404416 0.383531 0.082209 O\n0.978680 0.380688 0.796969 O\n0.621022 0.599971 0.419009 O\n0.577784 0.699418 0.178178 O\n0.418255 0.119188 0.100171 O\n0.821350 0.903509 0.521594 O\n0.101556 0.180555 0.981030 O\n0.898305 0.075477 0.379321 O\n0.320275 0.799912 0.920259 O\n0.119264 0.418223 0.598911 O\n0.080634 0.179797 0.701237 O\n0.691068 0.497478 0.112001 O\n0.080404 0.900607 0.881918 O\n0.918223 0.098449 0.117151 O\n0.319962 0.519674 0.900372 O\n0.911033 0.807546 0.301565 O\n0.885436 0.584508 0.392176 O\n0.679540 0.201787 0.085863 O\n0.098594 0.918598 0.618891 O\n0.895943 0.821287 0.015938 O\n0.177322 0.099367 0.484514 O\n0.581560 0.882896 0.901229 O\n0.420783 0.303390 0.823618 O\n0.382542 0.399874 0.581344 O\n0.002044 0.610921 0.196283 O\n0.598291 0.618668 0.919380 O\n0.179976 0.082557 0.199802 O\n0.198978 0.678759 0.583135 O\n0.015546 0.395002 0.320735 O\n0.398226 0.015317 0.821744 O\n0.310884 0.890252 0.490442 O\n0.513894 0.193838 0.609629 O\n0.802645 0.482248 0.879008 O\n0.616472 0.012658 0.690480 O\n0.302617 0.415030 0.319811 O\n0.484883 0.678486 0.601425 O\n0.885250 0.298589 0.979354 O\n",
"nsites": 80,
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"elements": [
"Ca",
"Y",
"Al",
"Cr",
"Si",
"O"
],
"chemical_system": "Al-Ca-Cr-O-Si-Y",
"density": 4.1872734656542985,
"density_atomic": 0.0894947705664091,
"volume": 893.9069790746761,
"volume_molar": 6.729042067917593,
"formula_full": "Ca3 Y9 Al18 Cr1 Si1 O48",
"formula_reduced": "Ca3Y9Al18CrSiO48",
"formula_anonymous": "ABC3D9E18F48",
"energy": -667.70971234,
"energy_per_atom": -8.34637140425,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -632.73471234,
"band_gap": 0.5981999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0141181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.445000Z",
"spacegroup": 1
},
{
"id": "mp-1233645",
"created_at": "2022-09-04T14:47:03.908865Z",
"structure_string": "Ba2 Mg1 Fe2 B2 P4 O18\n1.0\n5.302864 -0.129178 0.965545\n0.209399 9.121886 -0.255104\n-0.051311 -0.384961 8.337660\nBa Mg Fe B P O\n2 1 2 2 4 18\ndirect\n0.260181 0.718175 0.905467 Ba\n0.750548 0.302289 0.128524 Ba\n0.287773 0.456485 0.568305 Mg\n0.715064 0.843389 0.207420 Fe\n0.308956 0.152912 0.802048 Fe\n0.940904 0.773935 0.509365 B\n0.059258 0.220823 0.495169 B\n0.751540 0.415124 0.707616 P\n0.234624 0.583528 0.275870 P\n0.787998 0.930759 0.811904 P\n0.240006 0.068699 0.189389 P\n0.603648 0.321716 0.835472 O\n0.441762 0.675633 0.184087 O\n0.023091 0.556026 0.177373 O\n0.992750 0.482269 0.757106 O\n0.839324 0.312091 0.540035 O\n0.132260 0.660992 0.458199 O\n0.577001 0.531818 0.660608 O\n0.344705 0.440638 0.327148 O\n0.938762 0.067158 0.848163 O\n0.105969 0.929687 0.142166 O\n0.529601 0.962695 0.768509 O\n0.503991 0.046794 0.227878 O\n0.752079 0.822815 0.949797 O\n0.249773 0.186776 0.062556 O\n0.966011 0.832867 0.667908 O\n0.051401 0.142750 0.347071 O\n0.775324 0.815096 0.425939 O\n0.248197 0.230436 0.581409 O\n",
"nsites": 29,
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"elements": [
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"Mg",
"Fe",
"B",
"P",
"O"
],
"chemical_system": "B-Ba-Fe-Mg-O-P",
"density": 3.4749537248916353,
"density_atomic": 0.07189117821103103,
"volume": 403.38746313035415,
"volume_molar": 8.376745116518286,
"formula_full": "Ba2 Mg1 Fe2 B2 P4 O18",
"formula_reduced": "Ba2MgFe2B2(P2O9)2",
"formula_anonymous": "AB2C2D2E4F18",
"energy": -227.19933842,
"energy_per_atom": -7.834459945517241,
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"energy_uncorrected": -210.32133842,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:58.036000Z",
"spacegroup": 1
},
{
"id": "mp-1209043",
"created_at": "2022-09-04T14:47:06.227976Z",
"structure_string": "Sr2 Al4 Fe3 P4 H4 O26\n1.0\n5.372111 -0.027985 -0.141408\n-1.312565 8.652606 -3.047836\n0.044764 -0.133983 9.877823\nSr Al Fe P H O\n2 4 3 4 4 26\ndirect\n0.123871 0.264421 0.411464 Sr\n0.876129 0.735580 0.588536 Sr\n0.512424 0.071677 0.158883 Al\n0.487576 0.928323 0.841117 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.240450 0.631839 0.281787 Fe\n0.759550 0.368161 0.718213 Fe\n0.693620 0.428064 0.269760 P\n0.306380 0.571936 0.730240 P\n0.223192 0.177666 0.761853 P\n0.776808 0.822334 0.238147 P\n0.238716 0.932796 0.277164 H\n0.761284 0.067204 0.722836 H\n0.052323 0.407803 0.038823 H\n0.947677 0.592197 0.961177 H\n0.690321 0.419163 0.112615 O\n0.309679 0.580837 0.887385 O\n0.539436 0.699144 0.165992 O\n0.460564 0.300856 0.834008 O\n0.216085 0.460159 0.089966 O\n0.783915 0.539841 0.910034 O\n0.717565 0.190566 0.545322 O\n0.282435 0.809434 0.454678 O\n0.047140 0.483149 0.646504 O\n0.952860 0.516851 0.353496 O\n0.212834 0.038930 0.820547 O\n0.787166 0.961070 0.179453 O\n0.305192 0.910388 0.006437 O\n0.694808 0.089612 0.993563 O\n0.680569 0.263094 0.281561 O\n0.319431 0.736906 0.718439 O\n0.018568 0.751930 0.198295 O\n0.981432 0.248070 0.801705 O\n0.484032 0.511965 0.354152 O\n0.515968 0.488035 0.645848 O\n0.222334 0.159003 0.135544 O\n0.777666 0.840997 0.864456 O\n0.370154 0.024610 0.320671 O\n0.629846 0.975390 0.679329 O\n0.242492 0.116147 0.597127 O\n0.757508 0.883853 0.402873 O\n",
"nsites": 43,
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"elements": [
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"Fe",
"P",
"H",
"O"
],
"chemical_system": "Al-Fe-H-O-P-Sr",
"density": 3.6169514484084315,
"density_atomic": 0.09416904894213061,
"volume": 456.62561619821224,
"volume_molar": 6.395031942714814,
"formula_full": "Sr2 Al4 Fe3 P4 H4 O26",
"formula_reduced": "Sr2Al4Fe3P4(H2O13)2",
"formula_anonymous": "A2B3C4D4E4F26",
"energy": -314.75551089,
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},
{
"id": "mp-684785",
"created_at": "2022-09-04T14:46:58.289962Z",
"structure_string": "Ba2 Yb2 Al4 Si4 N10 O4\n1.0\n6.069501 0.000000 0.000000\n-2.769756 6.992467 0.000000\n-0.507642 -0.560745 8.077177\nBa Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.350185 0.592647 0.752020 Ba\n0.696629 0.338471 0.193507 Ba\n0.334673 0.748765 0.388866 Yb\n0.770793 0.414694 0.787042 Yb\n0.730337 0.916399 0.067808 Al\n0.152384 0.290122 0.029028 Al\n0.099555 0.763086 0.065013 Al\n0.800332 0.693258 0.467990 Al\n0.377525 0.019149 0.704275 Si\n0.771436 0.085300 0.471602 Si\n0.319639 0.269994 0.439158 Si\n0.877087 0.950054 0.782888 Si\n0.700917 0.876409 0.590163 N\n0.842513 0.756327 0.901776 N\n0.131753 0.074868 0.688525 N\n0.083935 0.202736 0.576109 N\n0.846187 0.123602 0.923093 N\n0.025761 0.969679 0.187718 N\n0.993728 0.795642 0.286865 N\n0.520136 0.162111 0.543634 N\n0.486068 0.504814 0.426513 N\n0.186401 0.172331 0.238277 N\n0.429721 0.353246 0.941509 O\n0.424991 0.837991 0.108141 O\n0.063895 0.504528 0.018551 O\n0.983420 0.583775 0.561129 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.062326091688118,
"density_atomic": 0.0758455902135478,
"volume": 342.80173609033096,
"volume_molar": 7.940001182724405,
"formula_full": "Ba2 Yb2 Al4 Si4 N10 O4",
"formula_reduced": "BaYbAl2Si2N5O2",
"formula_anonymous": "ABC2D2E2F5",
"energy": -183.40271086,
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"band_gap": 1.6482,
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"updated_at": "2021-11-28T01:37:47.313000Z",
"spacegroup": 1
},
{
"id": "mp-707953",
"created_at": "2022-09-04T14:47:02.875379Z",
"structure_string": "Zn4 P8 H44 C8 N4 O32\n1.0\n5.635319 6.378964 0.000000\n-5.635319 6.378964 0.000000\n0.000000 2.368586 14.483784\nZn P H C N O\n4 8 44 8 4 32\ndirect\n0.226582 0.988231 0.928166 Zn\n0.988231 0.226582 0.428166 Zn\n0.478538 0.211661 0.492974 Zn\n0.211661 0.478538 0.992974 Zn\n0.970276 0.762348 0.887165 P\n0.762348 0.970276 0.387165 P\n0.704331 0.458985 0.539132 P\n0.458985 0.704331 0.039132 P\n0.343563 0.302265 0.813376 P\n0.302265 0.343563 0.313376 P\n0.165836 0.095334 0.612997 P\n0.095334 0.165836 0.112997 P\n0.803875 0.853403 0.677448 H\n0.639339 0.965600 0.624407 H\n0.853403 0.803875 0.177448 H\n0.965600 0.639339 0.124407 H\n0.620956 0.650134 0.739724 H\n0.801842 0.379095 0.929115 H\n0.457124 0.770215 0.692325 H\n0.445218 0.706742 0.814159 H\n0.899453 0.236819 0.853343 H\n0.650134 0.620956 0.239724 H\n0.379095 0.801842 0.429115 H\n0.770215 0.457124 0.192325 H\n0.686555 0.286025 0.861369 H\n0.706742 0.445218 0.314159 H\n0.236819 0.899453 0.353343 H\n0.286025 0.686555 0.361369 H\n0.281180 0.638930 0.574225 H\n0.746403 0.055808 0.698643 H\n0.638930 0.281180 0.074225 H\n0.072495 0.621355 0.597268 H\n0.189994 0.524020 0.505405 H\n0.055808 0.746403 0.198643 H\n0.621355 0.072495 0.097268 H\n0.524020 0.189994 0.005405 H\n0.930589 0.579941 0.802624 H\n0.654842 0.867836 0.825148 H\n0.500867 0.981540 0.782358 H\n0.579941 0.930589 0.302624 H\n0.867836 0.654842 0.325148 H\n0.712314 0.701916 0.471607 H\n0.981540 0.500867 0.282358 H\n0.755568 0.393696 0.680257 H\n0.701916 0.712314 0.971607 H\n0.126253 0.918357 0.736047 H\n0.393696 0.755568 0.180257 H\n0.123325 0.877363 0.508818 H\n0.770328 0.030197 0.950711 H\n0.918357 0.126253 0.236047 H\n0.503864 0.333222 0.682230 H\n0.877363 0.123325 0.008818 H\n0.030197 0.770328 0.450711 H\n0.333222 0.503864 0.182230 H\n0.134975 0.291325 0.712063 H\n0.291325 0.134975 0.212063 H\n0.703068 0.945425 0.685939 C\n0.945425 0.703068 0.185939 C\n0.523587 0.743874 0.752739 C\n0.791675 0.269171 0.899209 C\n0.743874 0.523587 0.252739 C\n0.269171 0.791675 0.399209 C\n0.172586 0.629079 0.543258 C\n0.629079 0.172586 0.043258 C\n0.592606 0.890546 0.767099 N\n0.890546 0.592606 0.267099 N\n0.772603 0.139858 0.976429 N\n0.139858 0.772603 0.476429 N\n0.799146 0.833630 0.919969 O\n0.958429 0.688946 0.791873 O\n0.833630 0.799146 0.419969 O\n0.688946 0.958429 0.291873 O\n0.404911 0.834289 0.965858 O\n0.779367 0.479910 0.631987 O\n0.627491 0.629901 0.505681 O\n0.834289 0.404911 0.465858 O\n0.479910 0.779367 0.131987 O\n0.146365 0.923627 0.667381 O\n0.629901 0.627491 0.005681 O\n0.080155 0.894746 0.856761 O\n0.923627 0.146365 0.167381 O\n0.574010 0.348560 0.568122 O\n0.894746 0.080155 0.356761 O\n0.505454 0.338900 0.749753 O\n0.356880 0.378198 0.900958 O\n0.031811 0.630331 0.958062 O\n0.348560 0.574010 0.068122 O\n0.338900 0.505454 0.249753 O\n0.378198 0.356880 0.400958 O\n0.199170 0.373207 0.763096 O\n0.630331 0.031811 0.458062 O\n0.353179 0.117477 0.832877 O\n0.343034 0.115093 0.596327 O\n0.373207 0.199170 0.263096 O\n0.117477 0.353179 0.332877 O\n0.068254 0.224154 0.669304 O\n0.115093 0.343034 0.096327 O\n0.092224 0.084848 0.522799 O\n0.224154 0.068254 0.169304 O\n0.084848 0.092224 0.022799 O\n",
"nsites": 100,
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"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.9420877957787173,
"density_atomic": 0.0960327373635872,
"volume": 1041.3115646323029,
"volume_molar": 6.270924817231565,
"formula_full": "Zn4 P8 H44 C8 N4 O32",
"formula_reduced": "ZnP2H11C2NO8",
"formula_anonymous": "ABC2D2E8F11",
"energy": -595.17204693,
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"updated_at": "2021-11-28T01:37:51.641000Z",
"spacegroup": 9
},
{
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"updated_at": "2021-11-28T01:36:08.509000Z",
"spacegroup": 11
},
{
"id": "mp-1223621",
"created_at": "2022-09-04T14:43:20.452879Z",
"structure_string": "K1 Al1 Si3 Ni3 H2 O12\n1.0\n-5.330736 0.000000 0.000000\n2.662265 4.624728 0.000000\n-0.877085 -1.545444 -10.382445\nK Al Si Ni H O\n1 1 3 3 2 12\ndirect\n0.999808 0.008088 0.024338 K\n0.666182 0.409867 0.231196 Al\n0.333847 0.742179 0.225963 Si\n0.332194 0.588248 0.765243 Si\n0.665873 0.253012 0.765157 Si\n0.336833 0.165077 0.496149 Ni\n0.663749 0.827371 0.495957 Ni\n0.999248 0.503256 0.496034 Ni\n0.000156 0.107729 0.310689 H\n0.005562 0.899275 0.693432 H\n0.999406 0.136259 0.404398 O\n0.003311 0.869563 0.599720 O\n0.664175 0.464437 0.400351 O\n0.334589 0.795362 0.386670 O\n0.330927 0.538820 0.609818 O\n0.665887 0.199270 0.609758 O\n0.570675 0.639898 0.170637 O\n0.417025 0.043988 0.170769 O\n0.473823 0.414673 0.822973 O\n0.525014 0.940617 0.824966 O\n0.012762 0.487025 0.171384 O\n0.998957 0.465985 0.824400 O\n",
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}
]
}