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{
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{
"id": "mp-698670",
"created_at": "2022-09-04T14:47:58.478503Z",
"structure_string": "Sr14 Fe14 O39\n1.0\n4.589098 0.001704 3.162811\n-1.595397 12.617710 36.767981\n0.036775 0.007100 14.706441\nSr Fe O\n14 14 39\ndirect\n0.247382 0.115887 0.230111 Sr\n0.255751 0.256381 0.226971 Sr\n0.254286 0.393655 0.240850 Sr\n0.770475 0.037096 0.736170 Sr\n0.734846 0.182072 0.747624 Sr\n0.240857 0.537232 0.255245 Sr\n0.735159 0.317513 0.765070 Sr\n0.254756 0.668202 0.271874 Sr\n0.752869 0.466030 0.743552 Sr\n0.254379 0.821146 0.248956 Sr\n0.245185 0.958227 0.270613 Sr\n0.770940 0.611575 0.729799 Sr\n0.744579 0.745452 0.764574 Sr\n0.749872 0.892300 0.751985 Sr\n0.981833 0.992313 0.013545 Fe\n0.507397 0.072456 0.494243 Fe\n0.001253 0.139738 0.008422 Fe\n0.002333 0.429943 0.996966 Fe\n0.518188 0.220707 0.486292 Fe\n0.994520 0.286463 0.998385 Fe\n0.522979 0.351146 0.512411 Fe\n0.504920 0.498973 0.500853 Fe\n0.976111 0.580562 0.978315 Fe\n0.984145 0.854526 0.017297 Fe\n0.509554 0.643249 0.496161 Fe\n0.996087 0.714447 0.001792 Fe\n0.480557 0.785655 0.504093 Fe\n0.524562 0.932855 0.476349 Fe\n0.245352 0.031916 0.269673 O\n0.249385 0.180914 0.241235 O\n0.714529 0.025160 0.292904 O\n0.753525 0.109781 0.243606 O\n0.266827 0.039511 0.740858 O\n0.226751 0.308228 0.289383 O\n0.757606 0.180421 0.242138 O\n0.710391 0.237788 0.287689 O\n0.239306 0.161578 0.786309 O\n0.757243 0.108551 0.743029 O\n0.250875 0.261428 0.716896 O\n0.746414 0.325009 0.246285 O\n0.242068 0.334629 0.709442 O\n0.721523 0.403890 0.230624 O\n0.757993 0.245129 0.756941 O\n0.757865 0.464211 0.246550 O\n0.266622 0.608771 0.239039 O\n0.240360 0.390842 0.757570 O\n0.253734 0.463222 0.752024 O\n0.781605 0.525073 0.268055 O\n0.744790 0.390820 0.757735 O\n0.258526 0.754122 0.232159 O\n0.754731 0.606663 0.248651 O\n0.251162 0.532259 0.759515 O\n0.264896 0.604907 0.757400 O\n0.755640 0.675779 0.254712 O\n0.756672 0.538585 0.741620 O\n0.254673 0.901998 0.227709 O\n0.783369 0.757858 0.217490 O\n0.248277 0.672356 0.766680 O\n0.232544 0.755339 0.741627 O\n0.733722 0.819522 0.258432 O\n0.732752 0.681354 0.747806 O\n0.250570 0.827350 0.741416 O\n0.737726 0.890142 0.257400 O\n0.792083 0.981020 0.200810 O\n0.720538 0.822393 0.760020 O\n0.254842 0.962124 0.747370 O\n0.781061 0.963240 0.738870 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Sr",
"density": 5.149417255693195,
"density_atomic": 0.07892555055299244,
"volume": 848.9012687344468,
"volume_molar": 7.630153629345411,
"formula_full": "Sr14 Fe14 O39",
"formula_reduced": "Sr14Fe14O39",
"formula_anonymous": "A14B14C39",
"energy": -487.83831018,
"energy_per_atom": -7.281168808656717,
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"updated_at": "2021-11-28T01:38:23.986000Z",
"spacegroup": 1
},
{
"id": "mp-757832",
"created_at": "2022-09-04T14:47:58.488094Z",
"structure_string": "K2 Mn12 O24\n1.0\n-4.996920 4.996920 4.430784\n4.996920 -4.996920 4.430784\n4.996920 4.996920 -4.430784\nK Mn O\n2 12 24\ndirect\n0.289577 0.289577 0.000000 K\n0.710423 0.710423 0.000000 K\n0.666376 0.849326 0.515702 Mn\n0.484664 0.999159 0.816677 Mn\n0.817518 0.332013 0.816677 Mn\n0.515336 0.000841 0.183323 Mn\n0.667987 0.484664 0.485505 Mn\n0.333624 0.150674 0.484298 Mn\n0.332013 0.515336 0.514495 Mn\n0.999159 0.182482 0.514495 Mn\n0.150674 0.666376 0.817050 Mn\n0.182482 0.667987 0.183323 Mn\n0.849326 0.333624 0.182950 Mn\n0.000841 0.817518 0.485505 Mn\n0.665131 0.042583 0.707714 O\n0.322516 0.963037 0.951241 O\n0.654631 0.297244 0.951875 O\n0.709391 0.999427 0.375080 O\n0.624347 0.334311 0.624920 O\n0.290609 0.000573 0.624920 O\n0.677483 0.036963 0.048759 O\n0.334869 0.957417 0.292286 O\n0.665689 0.290609 0.290036 O\n0.297244 0.345369 0.642613 O\n0.963037 0.011796 0.640520 O\n0.628725 0.677484 0.640520 O\n0.036963 0.988204 0.359480 O\n0.702756 0.654631 0.357387 O\n0.371275 0.322517 0.359480 O\n0.000573 0.375653 0.709964 O\n0.334311 0.709391 0.709964 O\n0.988204 0.628725 0.951241 O\n0.375653 0.665689 0.375080 O\n0.042583 0.334869 0.377452 O\n0.957417 0.665131 0.622548 O\n0.011796 0.371275 0.048759 O\n0.345369 0.702756 0.048125 O\n0.999427 0.624347 0.290036 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 4.208034473693567,
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"formula_full": "K2 Mn12 O24",
"formula_reduced": "KMn6O12",
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"energy": -303.93545763000003,
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"updated_at": "2021-11-28T01:38:25.712000Z",
"spacegroup": 87
},
{
"id": "mp-1096042",
"created_at": "2022-09-04T14:47:58.841279Z",
"structure_string": "Mn1 Al2 Tc1\n1.0\n-5.062616 5.212184 7.356616\n5.062616 -5.212184 7.356616\n5.062616 5.212184 -7.356616\nMn Al Tc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.257993 0.257993 Al\n0.000000 0.742007 0.742007 Al\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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"Al",
"Tc"
],
"chemical_system": "Al-Mn-Tc",
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"density_atomic": 0.005151422690180843,
"volume": 776.4845248720171,
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"formula_full": "Mn1 Al2 Tc1",
"formula_reduced": "MnAl2Tc",
"formula_anonymous": "ABC2",
"energy": -16.32809552,
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"updated_at": "2021-11-28T01:38:26.191000Z",
"spacegroup": 71
},
{
"id": "mp-8263",
"created_at": "2022-09-04T14:47:58.473112Z",
"structure_string": "K2 Na4 B2 O6\n1.0\n5.644138 0.000000 0.000000\n0.000000 5.651614 0.000000\n0.000000 0.000000 6.106328\nK Na B O\n2 4 2 6\ndirect\n0.924034 0.500000 0.500000 K\n0.075966 0.000000 0.000000 K\n0.373298 0.500000 0.770648 Na\n0.373298 0.500000 0.229352 Na\n0.626702 0.000000 0.729352 Na\n0.626702 0.000000 0.270648 Na\n0.795942 0.500000 0.000000 B\n0.204058 0.000000 0.500000 B\n0.665781 0.287856 0.000000 O\n0.334219 0.212144 0.500000 O\n0.042386 0.500000 0.000000 O\n0.957614 0.000000 0.500000 O\n0.334219 0.787856 0.500000 O\n0.665781 0.712144 0.000000 O\n",
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],
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"density": 2.453299230518982,
"density_atomic": 0.07187498896275449,
"volume": 194.78263860680073,
"volume_molar": 8.37863190924546,
"formula_full": "K2 Na4 B2 O6",
"formula_reduced": "KNa2BO3",
"formula_anonymous": "ABC2D3",
"energy": -82.27769291,
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"spacegroup": 59
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{
"id": "mp-557880",
"created_at": "2022-09-04T14:47:58.474553Z",
"structure_string": "K12 P12 O36\n1.0\n12.183133 0.000000 0.000000\n0.000000 7.497840 0.000000\n0.000000 5.122349 11.010276\nK P O\n12 12 36\ndirect\n0.756268 0.698457 0.398904 K\n0.581345 0.231431 0.621393 K\n0.358780 0.922488 0.919449 K\n0.918655 0.231431 0.121393 K\n0.641220 0.077512 0.080551 K\n0.141220 0.922488 0.419449 K\n0.081345 0.768569 0.878607 K\n0.243732 0.301543 0.601096 K\n0.256268 0.301543 0.101096 K\n0.418655 0.768569 0.378607 K\n0.743732 0.698457 0.898904 K\n0.858780 0.077512 0.580551 K\n0.554667 0.607486 0.164637 P\n0.429986 0.281832 0.345642 P\n0.445333 0.392514 0.835363 P\n0.328750 0.747907 0.675836 P\n0.945333 0.607486 0.664637 P\n0.054667 0.392514 0.335363 P\n0.929986 0.718168 0.154358 P\n0.570014 0.718168 0.654358 P\n0.828750 0.252093 0.824164 P\n0.070014 0.281832 0.845642 P\n0.171250 0.747907 0.175836 P\n0.671250 0.252093 0.324164 P\n0.572064 0.718574 0.241164 O\n0.762461 0.108270 0.795943 O\n0.342068 0.151846 0.333768 O\n0.790180 0.317845 0.918460 O\n0.451837 0.279260 0.970375 O\n0.657932 0.848154 0.666232 O\n0.951837 0.720740 0.529625 O\n0.737539 0.108270 0.295943 O\n0.290180 0.682155 0.581540 O\n0.237539 0.891730 0.204057 O\n0.150799 0.559273 0.306812 O\n0.548163 0.720740 0.029625 O\n0.077455 0.357552 0.941570 O\n0.349201 0.559273 0.806812 O\n0.650799 0.440727 0.193188 O\n0.427936 0.281426 0.758836 O\n0.709820 0.317845 0.418460 O\n0.927936 0.718574 0.741164 O\n0.554064 0.533456 0.788723 O\n0.953627 0.163626 0.856905 O\n0.577455 0.642448 0.558430 O\n0.054064 0.466544 0.711277 O\n0.546373 0.163626 0.356905 O\n0.849201 0.440727 0.693188 O\n0.046373 0.836374 0.143095 O\n0.922545 0.642448 0.058430 O\n0.945936 0.533456 0.288723 O\n0.445936 0.466544 0.211277 O\n0.048163 0.279260 0.470375 O\n0.842068 0.848154 0.166232 O\n0.072064 0.281426 0.258836 O\n0.262461 0.891730 0.704057 O\n0.157932 0.151846 0.833768 O\n0.422545 0.357552 0.441570 O\n0.453627 0.836374 0.643095 O\n0.209820 0.682155 0.081540 O\n",
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{
"id": "mp-1186223",
"created_at": "2022-09-04T14:47:58.493460Z",
"structure_string": "Nb1 Fe1 Ru2\n1.0\n0.000000 3.068673 3.068673\n3.068673 0.000000 3.068673\n3.068673 3.068673 0.000000\nNb Fe Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Ce4 Cd2 Se8\n1.0\n-4.415504 4.415504 4.650815\n4.415504 -4.415504 4.650815\n4.415504 4.415504 -4.650815\nCe Cd Se\n4 2 8\ndirect\n0.738008 0.125000 0.113008 Ce\n0.375000 0.261992 0.386992 Ce\n0.011992 0.625000 0.886992 Ce\n0.875000 0.988008 0.613008 Ce\n0.500000 0.500000 0.000000 Cd\n0.250000 0.750000 0.500000 Cd\n0.258223 0.995864 0.877959 Se\n0.745864 0.508223 0.377959 Se\n0.491777 0.869736 0.237641 Se\n0.619736 0.741777 0.737641 Se\n0.130264 0.367904 0.622041 Se\n0.632096 0.254136 0.762359 Se\n0.004136 0.882096 0.262359 Se\n0.117904 0.380264 0.122041 Se\n",
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"formula_full": "Ce4 Cd2 Se8",
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{
"id": "mp-1185293",
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"structure_string": "Li1 Ac2 Tl1\n1.0\n0.000000 4.099768 4.099768\n4.099768 0.000000 4.099768\n4.099768 4.099768 0.000000\nLi Ac Tl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Tl\n",
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{
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"structure_string": "Nd2 Si4 Ru1 Rh3\n1.0\n4.140390 0.000000 0.000000\n0.000000 4.140390 0.000000\n0.000000 0.000000 10.115121\nNd Si Ru Rh\n2 4 1 3\ndirect\n0.000000 0.000000 0.002835 Nd\n0.500000 0.500000 0.497165 Nd\n0.500000 0.500000 0.131041 Si\n0.000000 0.000000 0.625920 Si\n0.000000 0.000000 0.368959 Si\n0.500000 0.500000 0.874080 Si\n0.000000 0.500000 0.250000 Ru\n0.500000 0.000000 0.750000 Rh\n0.500000 0.000000 0.250000 Rh\n0.000000 0.500000 0.750000 Rh\n",
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"formula_full": "Nd2 Si4 Ru1 Rh3",
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{
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],
"chemical_system": "Ba-Ho-O-U",
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"density_atomic": 0.05887576392265715,
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"formula_full": "Ba2 Ho1 U1 O6",
"formula_reduced": "Ba2HoUO6",
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{
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"formula_full": "Ce2 Mg4",
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{
"id": "mp-1113893",
"created_at": "2022-09-04T14:47:58.561621Z",
"structure_string": "K1 Rb2 Au1 F6\n1.0\n0.000000 4.672643 4.672643\n4.672643 0.000000 4.672643\n4.672643 4.672643 0.000000\nK Rb Au F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Au\n0.770068 0.229932 0.229932 F\n0.229932 0.229932 0.770068 F\n0.229932 0.770068 0.770068 F\n0.229932 0.770068 0.229932 F\n0.770068 0.229932 0.770068 F\n0.770068 0.770068 0.229932 F\n",
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"formula_full": "K1 Rb2 Au1 F6",
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"formula_anonymous": "ABC2D6",
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]
}