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{
"id": "jvasp-103968",
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"structure_string": "Cd1 H8 C6 O4\n1.0\n3.890062 -0.125520 -0.338017\n-0.786156 4.170664 -0.237144\n-0.012827 0.096139 10.065311\nCd H C O\n1 8 6 4\ndirect\n0.955196 0.634045 0.185836 Cd\n0.847911 0.410677 0.525398 H\n0.428693 0.500329 0.514467 H\n0.657093 0.950421 0.661917 H\n0.710756 0.468095 0.803585 H\n0.511978 0.950201 0.909865 H\n0.076346 0.923686 0.842233 H\n0.211078 0.945031 0.615382 H\n0.272622 0.475029 0.746664 H\n0.251106 0.264796 0.006039 C\n0.321444 0.096011 0.879471 C\n0.452165 0.312615 0.768982 C\n0.456394 0.109099 0.386218 C\n0.566181 0.299413 0.520434 C\n0.470013 0.107235 0.641696 C\n0.001284 0.129102 0.071315 O\n0.204102 0.857916 0.382102 O\n0.601473 0.204228 0.283365 O\n0.427609 0.550011 0.044702 O\n",
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{
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{
"id": "jvasp-15826",
"created_at": "2022-09-04T14:36:32.114423Z",
"updated_at": "2022-09-04T14:36:32.114448Z",
"structure_string": "Li1 Mg1 Sn1 Au1\n1.0\n4.094284 0.000000 2.363837\n1.364761 3.860128 2.363837\n-0.000000 -0.000000 4.727672\nLi Mg Sn Au\n1 1 1 1\ndirect\n0.749999 0.750000 0.750001 Li\n0.499999 0.500000 0.500001 Mg\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "jvasp-97873",
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"updated_at": "2022-09-04T14:36:15.010614Z",
"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.734508 0.000000 0.000000\n0.000000 8.243789 -3.863289\n0.000000 -0.049310 9.335910\nCa Mg Si O\n8 4 8 28\ndirect\n0.441402 0.715584 0.800044 Ca\n0.283248 0.454426 0.025557 Ca\n0.216752 0.954426 0.525557 Ca\n0.941402 0.784416 0.699956 Ca\n0.558598 0.284416 0.199956 Ca\n0.058598 0.215584 0.300044 Ca\n0.783249 0.045574 0.474443 Ca\n0.716752 0.545574 0.974442 Ca\n0.102959 0.824730 0.110799 Mg\n0.397041 0.324729 0.610799 Mg\n0.897041 0.175271 0.889201 Mg\n0.602959 0.675271 0.389201 Mg\n0.456728 0.875464 0.211975 Si\n0.769643 0.968263 0.081380 Si\n0.956728 0.624536 0.288025 Si\n0.230358 0.031737 0.918620 Si\n0.269643 0.531738 0.418620 Si\n0.043272 0.375464 0.711975 Si\n0.730358 0.468263 0.581380 Si\n0.543272 0.124536 0.788025 Si\n0.060560 0.632800 0.140035 O\n0.728122 0.296564 0.423796 O\n0.053200 0.198677 0.555734 O\n0.228122 0.203436 0.076204 O\n0.732466 0.042571 0.724583 O\n0.068111 0.497024 0.342017 O\n0.318040 0.363378 0.432438 O\n0.767534 0.542571 0.224583 O\n0.560560 0.867200 0.359965 O\n0.181960 0.863379 0.932438 O\n0.818040 0.136622 0.067562 O\n0.771879 0.796564 0.923796 O\n0.232466 0.457429 0.775417 O\n0.568111 0.002976 0.157983 O\n0.446800 0.698677 0.055734 O\n0.402896 0.535642 0.283270 O\n0.681960 0.636622 0.567562 O\n0.553200 0.301323 0.944266 O\n0.902896 0.964358 0.216730 O\n0.939441 0.367200 0.859965 O\n0.946800 0.801323 0.444266 O\n0.431889 -0.002976 0.842017 O\n0.271879 0.703436 0.576204 O\n0.931889 0.502976 0.657983 O\n0.439441 0.132800 0.640035 O\n0.267534 0.957429 0.275417 O\n0.097104 0.035642 0.783270 O\n0.597104 0.464358 0.716730 O\n",
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{
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"created_at": "2022-09-04T14:36:11.777151Z",
"updated_at": "2022-09-04T14:36:11.777175Z",
"structure_string": "B4 H8 O4 F12\n1.0\n7.430240 0.000000 -0.666834\n0.000000 7.841339 0.000000\n-0.143333 0.000000 4.645876\nB H O F\n4 8 4 12\ndirect\n0.128911 0.797517 0.021100 B\n0.628911 0.702484 0.521101 B\n0.871090 0.202484 0.978902 B\n0.371089 0.297516 0.478901 B\n0.236764 0.541476 0.062951 H\n0.736764 0.958524 0.562952 H\n0.763236 0.458524 0.937051 H\n0.263236 0.041476 0.437050 H\n0.330791 0.658870 0.828586 H\n0.830791 0.841130 0.328586 H\n0.669209 0.341130 0.171416 H\n0.169210 0.158870 0.671416 H\n0.281812 0.137645 0.580011 O\n0.781812 0.362355 0.080011 O\n0.718188 0.862355 0.419991 O\n0.218188 0.637645 0.919991 O\n0.060966 0.889040 0.777134 F\n0.560966 0.610960 0.277134 F\n0.939034 0.110960 0.222868 F\n0.439035 0.389040 0.722868 F\n0.261070 0.894480 0.194652 F\n0.761070 0.605520 0.694653 F\n0.738931 0.105520 0.805350 F\n0.238930 0.394480 0.305349 F\n0.994440 0.740345 0.185164 F\n0.494441 0.759655 0.685164 F\n0.005560 0.259655 0.814838 F\n0.505560 0.240345 0.314838 F\n",
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{
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"structure_string": "Fe1 Cu2 Ge1 S4\n1.0\n5.327152 0.000000 -0.000000\n0.000000 5.327152 -0.000000\n-2.663576 -2.663576 5.290423\nFe Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.749999 0.249999 0.500000 Cu\n0.249999 0.749999 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.877887 0.877887 0.251017 S\n0.373129 0.373129 0.251017 S\n0.122112 0.626869 0.748982 S\n0.626869 0.122112 0.748982 S\n",
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{
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"created_at": "2022-09-04T14:36:16.131491Z",
"updated_at": "2022-09-04T14:36:16.131506Z",
"structure_string": "K12 Na6 Al2 Sb8\n1.0\n10.155147 0.000000 0.000000\n-5.077573 8.794615 -0.000000\n0.000000 -0.000000 10.475884\nK Na Al Sb\n12 6 2 8\ndirect\n0.207489 0.414977 0.540945 K\n0.792512 0.207489 0.040946 K\n0.414978 0.207489 0.040946 K\n0.585023 0.792511 0.540945 K\n0.207489 0.792511 0.540945 K\n0.792512 0.585022 0.459054 K\n0.792512 0.207489 0.459054 K\n0.792512 0.585022 0.040946 K\n0.414978 0.207489 0.459054 K\n0.585023 0.792511 0.959054 K\n0.207489 0.414977 0.959054 K\n0.207489 0.792511 0.959054 K\n0.768761 0.884380 0.250000 Na\n0.231239 0.115619 0.750000 Na\n0.884381 0.115619 0.750000 Na\n0.115620 0.231239 0.250000 Na\n0.884381 0.768761 0.750000 Na\n0.115620 0.884380 0.250000 Na\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.483053 0.966105 0.250000 Sb\n0.033895 0.516947 0.250000 Sb\n0.516948 0.483052 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.966105 0.483052 0.750000 Sb\n0.483053 0.516947 0.250000 Sb\n0.516948 0.033895 0.750000 Sb\n",
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{
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"structure_string": "Li2 Mn3 Co1 O8\n1.0\n5.772030 0.016363 0.011571\n2.900186 4.990544 0.011571\n2.900186 1.674422 4.701272\nLi Mn Co O\n2 3 1 8\ndirect\n0.118754 0.118754 0.118754 Li\n0.498395 0.498393 0.498394 Li\n0.005433 0.499082 0.499082 Mn\n0.499083 0.005431 0.499082 Mn\n0.499083 0.499082 0.005432 Mn\n0.880683 0.880680 0.880681 Co\n0.261301 0.261300 0.261300 O\n0.251632 0.251630 0.712125 O\n0.251632 0.712124 0.251631 O\n0.712126 0.251630 0.251631 O\n0.283782 0.747870 0.747870 O\n0.747872 0.283780 0.747870 O\n0.747872 0.747869 0.283780 O\n0.742366 0.742363 0.742363 O\n",
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{
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{
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"created_at": "2022-09-04T14:36:16.124883Z",
"updated_at": "2022-09-04T14:36:16.124910Z",
"structure_string": "Li4 Al2 Fe2 O8\n1.0\n4.982176 0.000000 0.000000\n0.000000 5.474837 0.000000\n0.000000 0.000000 6.223103\nLi Al Fe O\n4 2 2 8\ndirect\n0.006319 0.666271 0.250555 Li\n0.506319 0.333729 0.249445 Li\n0.006319 0.666271 0.749444 Li\n0.506319 0.333729 0.750555 Li\n0.501146 0.830340 0.000000 Al\n0.001145 0.169660 0.500000 Al\n0.003432 0.168166 0.000000 Fe\n0.503432 0.831835 0.500000 Fe\n0.142132 0.845278 0.000000 O\n0.624251 0.137638 0.000000 O\n0.108197 0.322417 0.261125 O\n0.608197 0.677584 0.238875 O\n0.124251 0.862363 0.500000 O\n0.642133 0.154723 0.500000 O\n0.608197 0.677584 0.761124 O\n0.108197 0.322417 0.738875 O\n",
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"created_at": "2022-09-04T14:36:15.044894Z",
"updated_at": "2022-09-04T14:36:15.044928Z",
"structure_string": "Li2 Mg8 H26 Os4\n1.0\n4.719351 0.000000 -0.000000\n-2.359676 4.087066 -0.000000\n0.000000 -0.000000 18.376377\nLi Mg H Os\n2 8 26 4\ndirect\n0.333322 0.666644 0.250000 Li\n0.666678 0.333356 0.750000 Li\n-0.000001 -0.000001 0.350255 Mg\n0.000001 0.000001 0.649745 Mg\n0.000001 0.000001 0.850255 Mg\n-0.000001 -0.000001 0.149745 Mg\n0.333335 0.666670 0.947444 Mg\n0.666665 0.333331 0.052556 Mg\n0.666665 0.333331 0.447444 Mg\n0.333335 0.666670 0.552556 Mg\n0.500006 0.000012 0.161625 H\n-0.000024 0.499986 0.161624 H\n0.500010 0.499986 0.338376 H\n0.500006 0.000012 0.338375 H\n-0.000024 0.499986 0.338376 H\n0.499990 0.500015 0.661624 H\n0.333332 0.666666 0.394997 H\n0.000024 0.500015 0.661624 H\n0.000005 0.000010 0.250000 H\n-0.000005 -0.000010 0.750000 H\n0.500010 0.499986 0.161624 H\n0.666667 0.333335 0.605003 H\n0.499994 -0.000012 0.661625 H\n0.000024 0.500015 0.838376 H\n0.163733 0.836265 0.051208 H\n0.499990 0.500015 0.838376 H\n0.672531 0.836265 0.051208 H\n0.163734 0.327468 0.051208 H\n0.666667 0.333335 0.894997 H\n0.327468 0.163736 0.948792 H\n0.836266 0.672533 0.948793 H\n0.836266 0.163736 0.948792 H\n0.327468 0.163736 0.551208 H\n0.836266 0.672533 0.551208 H\n0.836266 0.163736 0.551208 H\n0.672531 0.836265 0.448792 H\n0.163734 0.327468 0.448793 Os\n0.163733 0.836265 0.448792 Os\n0.499994 -0.000012 0.838375 Os\n0.333332 0.666666 0.105003 Os\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mg",
"H",
"Os"
],
"chemical_system": "H-Li-Mg-Os",
"density": 4.663522170569349,
"density_atomic": 0.11285119682644626,
"volume": 354.44905437304277,
"volume_molar": 5.336355244208393,
"formula_full": "Li2 Mg8 H26 Os4",
"formula_reduced": "LiMg4H13Os2",
"formula_anonymous": "AB2C4D13",
"energy_above_hull": 2.6791873100000005,
"spacegroup": 1
}
]
}