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{
"id": "jvasp-112112",
"created_at": "2022-09-04T14:38:43.825609Z",
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"structure_string": "Cd1 H10 C7 O4\n1.0\n3.747689 -0.066036 -0.467047\n-0.771591 4.272036 -0.206411\n0.115831 0.025218 11.197997\nCd H C O\n1 10 7 4\ndirect\n0.596912 0.768067 0.800621 Cd\n0.848993 0.552612 0.398370 H\n0.969401 0.516498 0.173523 H\n0.432531 0.518078 0.219853 H\n0.254319 0.032181 0.330832 H\n0.795072 0.027529 0.282938 H\n0.897645 0.973121 0.071509 H\n0.352170 0.971858 0.116625 H\n0.654925 0.030322 0.492187 H\n0.108815 0.041734 0.548625 H\n0.303654 0.544727 0.451509 H\n0.869131 0.370875 0.636676 C\n0.913888 0.192061 0.522304 C\n0.037750 0.393390 0.420656 C\n0.059980 0.186905 0.308258 C\n0.163649 0.364189 0.198334 C\n0.163743 0.130676 0.092143 C\n0.272468 0.254492 0.974663 C\n0.477291 0.522215 0.974480 O\n0.634209 0.250171 0.703248 O\n0.053740 0.649114 0.664157 O\n0.166108 0.067734 0.879259 O\n",
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{
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"structure_string": "Sn1 H14 C8 O4\n1.0\n4.990890 0.008553 1.016105\n0.419588 6.040346 0.568295\n-0.051544 -0.185070 8.239165\nSn H C O\n1 14 8 4\ndirect\n0.607027 0.691043 0.708034 Sn\n0.239659 0.320751 0.025044 H\n0.851419 0.484850 0.937257 H\n0.734881 -0.021530 0.445718 H\n0.902980 0.036515 0.609147 H\n0.554696 0.124325 0.621113 H\n0.959251 0.326694 0.187681 H\n0.657954 0.286621 0.868506 H\n0.517978 0.138287 0.234932 H\n0.224552 0.173718 0.390226 H\n0.190162 0.581139 0.291121 H\n0.521117 0.539856 0.170608 H\n0.065237 0.890928 0.215802 H\n0.895331 0.006077 0.059707 H\n0.973123 0.360211 0.743562 H\n0.086475 0.001065 0.102542 C\n0.383254 0.483670 0.282388 C\n0.328915 0.240315 0.269467 C\n0.149491 0.232324 0.140863 C\n0.298871 0.891876 0.973509 C\n0.794090 0.417995 0.830697 C\n0.713478 -0.003453 0.578662 C\n0.498175 0.530171 0.430385 C\n0.329466 0.581888 0.565799 O\n0.545984 0.912842 0.962870 O\n0.221617 0.774233 0.867169 O\n0.746599 0.528438 0.427707 O\n",
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],
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"formula_full": "Sn1 H14 C8 O4",
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{
"id": "jvasp-110353",
"created_at": "2022-09-04T14:38:38.503813Z",
"updated_at": "2022-09-04T14:38:38.503845Z",
"structure_string": "K2 Sb1 Au1 Cl6\n1.0\n6.485572 -0.000000 3.744447\n2.161858 6.114656 3.744447\n0.000000 0.000000 7.488894\nK Sb Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.749928 0.250072 0.250072 Cl\n0.250072 0.250072 0.749928 Cl\n0.250072 0.749929 0.749928 Cl\n0.250072 0.749929 0.250072 Cl\n0.749928 0.250072 0.749928 Cl\n0.749928 0.749929 0.250072 Cl\n",
"nsites": 10,
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{
"id": "jvasp-27533",
"created_at": "2022-09-04T14:38:34.204159Z",
"updated_at": "2022-09-04T14:38:34.204186Z",
"structure_string": "Sr4 Sm2 Nb2 O12\n1.0\n0.000000 5.878001 0.000892\n6.019005 0.000000 0.000000\n0.000000 -5.840050 -8.379905\nSr Sm Nb O\n4 2 2 12\ndirect\n0.739691 0.955082 0.250972 Sr\n0.260309 0.455081 0.249028 Sr\n0.260309 0.044919 0.749028 Sr\n0.739690 0.544920 0.750971 Sr\n-0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.269424 0.810126 0.546859 O\n0.730575 0.310126 0.953141 O\n0.825685 0.533116 0.231975 O\n0.174315 0.033116 0.268025 O\n0.174315 0.466884 0.768025 O\n0.632890 0.723018 0.446868 O\n0.367110 0.276983 0.553131 O\n0.632890 0.776983 0.946868 O\n0.269424 0.689875 0.046859 O\n0.367110 0.223018 0.053132 O\n0.825684 0.966885 0.731975 O\n0.730575 0.189875 0.453141 O\n",
"nsites": 20,
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{
"id": "jvasp-112039",
"created_at": "2022-09-04T14:38:43.131115Z",
"updated_at": "2022-09-04T14:38:43.131131Z",
"structure_string": "H6 C12 S6 N2\n1.0\n3.819587 0.000546 -0.001351\n-0.002680 6.830271 -1.292167\n0.002545 0.018923 12.856148\nH C S N\n6 12 6 2\ndirect\n0.468343 0.534972 0.733741 H\n0.662267 0.145712 0.439351 H\n0.463280 0.872979 0.671070 H\n0.962268 0.241414 0.935989 H\n0.161723 0.968725 0.167678 H\n0.967310 0.579419 0.873304 H\n0.087215 0.552840 0.946076 C\n0.088605 0.371680 0.979271 C\n0.294106 0.906060 0.011322 C\n0.313173 0.232352 0.140437 C\n0.242508 0.700379 0.019467 C\n0.256226 0.377730 0.076451 C\n0.588166 0.561570 0.660967 C\n0.813676 0.882097 0.466582 C\n0.794928 0.208386 0.595700 C\n0.756924 0.736718 0.530584 C\n0.743309 0.414059 0.587564 C\n0.589515 0.742734 0.627777 C\n0.953494 0.158938 0.707588 S\n0.967212 0.820603 0.343782 S\n0.467150 0.293822 0.263206 S\n0.452441 0.955518 0.899420 S\n0.898274 0.500925 0.478265 S\n0.397701 0.613545 0.128755 S\n0.724500 0.080265 0.502335 N\n0.223845 0.034177 0.104688 N\n",
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{
"id": "jvasp-112133",
"created_at": "2022-09-04T14:38:44.561278Z",
"updated_at": "2022-09-04T14:38:44.561313Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.838504 -0.132689 -0.563644\n-1.724491 4.399743 0.103630\n-0.719170 0.001223 14.821876\nZn H C O\n1 16 10 4\ndirect\n0.625200 0.914965 0.831361 Zn\n0.215355 0.153454 0.471871 H\n0.649915 0.662751 0.050821 H\n0.132648 0.797271 0.044359 H\n0.934065 0.672695 0.233419 H\n0.390797 0.758320 0.209332 H\n0.243239 0.659537 0.407872 H\n0.682980 0.726245 0.376244 H\n0.569282 0.625409 0.579392 H\n-0.003830 0.676683 0.543144 H\n0.668773 0.192066 0.129491 H\n0.127597 0.274624 0.108613 H\n0.926456 0.180547 0.303695 H\n0.367646 0.246461 0.273514 H\n0.510264 0.105054 0.637911 H\n0.912994 0.136361 0.596068 H\n0.644055 0.208901 0.436686 H\n0.775485 0.429885 0.949678 C\n0.876340 0.583908 0.044486 C\n0.940971 0.383694 0.124033 C\n0.120118 0.565613 0.216082 C\n0.199181 0.365037 0.294153 C\n0.719141 0.501299 0.553169 C\n0.489659 0.333194 0.461168 C\n0.783131 0.274954 0.623934 C\n0.041282 0.408414 0.715661 C\n0.410078 0.542179 0.385884 C\n0.820012 0.595867 0.879967 O\n0.057128 0.227143 0.780541 O\n0.246516 0.698451 0.722168 O\n0.660958 0.135600 0.944726 O\n",
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{
"id": "jvasp-117089",
"created_at": "2022-09-04T14:38:43.182796Z",
"updated_at": "2022-09-04T14:38:43.182811Z",
"structure_string": "Mn3 Co1 P4 O16\n1.0\n5.803843 -0.000000 0.000000\n0.000000 4.744632 -0.002895\n-0.000000 -0.043876 9.671048\nMn Co P O\n3 1 4 16\ndirect\n-0.000000 0.427690 0.780346 Mn\n0.500000 0.572329 0.224029 Mn\n0.500000 0.922911 0.720925 Mn\n-0.000000 0.067514 0.274476 Co\n0.500000 0.118513 0.407261 P\n0.500000 0.389192 0.910016 P\n-0.000000 0.609510 0.090071 P\n-0.000000 0.884331 0.591169 P\n0.792508 0.733351 0.666408 O\n0.500000 0.798044 0.382183 O\n0.500000 0.708246 0.883687 O\n0.210063 0.761057 0.162378 O\n0.789936 0.761057 0.162378 O\n-0.000000 0.673809 0.933125 O\n0.500000 0.335881 0.066011 O\n-0.000000 0.203370 0.620460 O\n0.292341 0.237495 0.836836 O\n-0.000000 0.292545 0.108856 O\n0.207491 0.733351 0.666408 O\n0.707888 0.270871 0.336699 O\n0.292112 0.270871 0.336699 O\n0.500000 0.161725 0.565582 O\n0.707658 0.237495 0.836836 O\n-0.000000 0.828827 0.437169 O\n",
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{
"id": "jvasp-112983",
"created_at": "2022-09-04T14:38:46.217241Z",
"updated_at": "2022-09-04T14:38:46.217268Z",
"structure_string": "Mg4 B2 P4 O20\n1.0\n6.449753 0.026968 0.683877\n0.888793 6.388278 0.683877\n-0.043789 -0.038280 8.252881\nMg B P O\n4 2 4 20\ndirect\n0.918608 0.765144 0.331907 Mg\n0.539294 0.136044 0.343452 Mg\n0.234856 0.081391 0.668093 Mg\n0.863956 0.460706 0.656548 Mg\n0.725030 0.727545 0.976153 B\n0.272455 0.274969 0.023848 B\n0.323962 0.540751 0.741650 P\n0.459248 0.676038 0.258350 P\n0.025456 0.245944 0.322684 P\n0.754055 0.974545 0.677317 P\n0.460489 0.185314 0.097786 O\n0.301292 0.478278 0.931573 O\n0.521722 0.698708 0.068428 O\n0.183427 0.410960 0.666734 O\n0.258229 0.773933 0.711208 O\n0.515795 0.446747 0.320735 O\n0.814685 0.539511 0.902214 O\n0.249559 0.117536 0.919892 O\n0.882464 0.750442 0.080109 O\n0.857269 0.780392 0.589646 O\n0.090673 0.318868 0.141004 O\n0.681131 0.909328 0.858996 O\n0.923488 0.446646 0.402401 O\n0.907442 0.133423 0.679897 O\n0.219609 0.142730 0.410355 O\n0.866576 0.092558 0.320104 O\n0.589039 0.816574 0.333267 O\n0.553253 0.484205 0.679265 O\n0.553354 0.076511 0.597600 O\n0.226067 0.741770 0.288793 O\n",
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},
{
"id": "jvasp-112738",
"created_at": "2022-09-04T14:38:43.296675Z",
"updated_at": "2022-09-04T14:38:43.296703Z",
"structure_string": "Ca4 Al2 Sb2 O10\n1.0\n8.132840 0.060411 2.179853\n5.986331 5.505503 2.179853\n-0.018377 -0.007244 5.560253\nCa Al Sb O\n4 2 2 10\ndirect\n0.645747 0.104402 0.822187 Ca\n0.893774 0.343385 0.606187 Ca\n0.343385 0.893774 0.106187 Ca\n0.104401 0.645747 0.322187 Ca\n0.303229 0.678109 0.739903 Al\n0.678109 0.303230 0.239903 Al\n0.487107 0.017204 0.461398 Sb\n0.017203 0.487108 0.961398 Sb\n0.283320 0.331790 0.624348 O\n0.641873 0.834793 0.808480 O\n0.950142 0.183806 0.288640 O\n0.052433 0.721701 0.859446 O\n0.434756 0.570524 0.427381 O\n0.721701 0.052434 0.359446 O\n0.570523 0.434757 0.927380 O\n0.331790 0.283321 0.124348 O\n0.183806 0.950142 0.788640 O\n0.834793 0.641874 0.308480 O\n",
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{
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"created_at": "2022-09-04T14:38:44.885411Z",
"updated_at": "2022-09-04T14:38:44.885444Z",
"structure_string": "K6 Mo4 Br2 O14\n1.0\n5.960996 0.000000 0.000000\n-2.980498 5.162374 0.000000\n-0.000000 -0.000000 15.671561\nK Mo Br O\n6 4 2 14\ndirect\n0.666667 0.333333 0.457975 K\n0.333333 0.666666 0.542025 K\n0.333333 0.666666 0.957975 K\n0.666667 0.333333 0.750000 K\n0.666667 0.333333 0.042025 K\n0.333333 0.666666 0.250000 K\n0.000000 0.000000 0.870219 Mo\n0.000000 0.000000 0.629781 Mo\n0.000000 0.000000 0.370219 Mo\n0.000000 0.000000 0.129781 Mo\n0.666667 0.333333 0.250000 Br\n0.333333 0.666666 0.750000 Br\n0.317280 0.158641 0.908962 O\n0.841359 0.682719 0.591037 O\n0.158641 0.317280 0.091038 O\n0.000000 0.000000 0.750000 O\n0.682720 0.841359 0.091038 O\n0.682720 0.841359 0.408962 O\n0.841360 0.158641 0.591037 O\n0.158640 0.841359 0.091038 O\n0.158641 0.317280 0.408962 O\n0.841359 0.682719 0.908962 O\n0.158640 0.841359 0.408962 O\n0.000000 0.000000 0.250000 O\n0.317280 0.158641 0.591037 O\n0.841360 0.158641 0.908962 O\n",
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{
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"created_at": "2022-09-04T14:38:43.231954Z",
"updated_at": "2022-09-04T14:38:43.231969Z",
"structure_string": "H4 C10 S3 O1\n1.0\n3.699276 0.311070 0.000472\n1.149677 6.081614 0.003662\n-0.002259 -0.002155 10.002498\nH C S O\n4 10 3 1\ndirect\n0.121813 0.139887 0.181832 H\n-0.048757 0.164882 0.684379 H\n-0.050951 0.165179 0.435068 H\n0.124167 0.139547 0.937624 H\n0.829040 0.626130 0.559726 C\n0.180602 0.586815 0.059752 C\n0.938078 0.521591 0.689151 C\n0.106514 0.497879 0.189688 C\n0.106706 0.497864 0.929818 C\n0.938000 0.521572 0.430339 C\n-0.008628 0.305927 0.741482 C\n0.076153 0.293472 0.240202 C\n0.077480 0.293286 0.879282 C\n-0.009852 0.306071 0.377997 C\n0.011199 0.705317 0.309488 S\n0.010288 0.705469 0.810026 S\n0.599265 0.898884 0.559644 S\n0.270700 0.768578 0.059732 O\n",
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"volume_molar": 7.409064011882673,
"formula_full": "H4 C10 S3 O1",
"formula_reduced": "H4C10S3O",
"formula_anonymous": "AB3C4D10",
"energy_above_hull": 5.501314083333333,
"spacegroup": 6
},
{
"id": "jvasp-112670",
"created_at": "2022-09-04T14:38:43.230656Z",
"updated_at": "2022-09-04T14:38:43.230686Z",
"structure_string": "La2 Mn4 Bi2 O12\n1.0\n5.508252 0.000041 -0.000080\n0.000103 5.609227 0.000004\n0.000120 0.000004 7.815631\nLa Mn Bi O\n2 4 2 12\ndirect\n0.492629 0.459394 0.749999 La\n0.007449 0.959560 0.749999 La\n0.002402 0.499631 0.001264 Mn\n0.497592 -0.000411 0.498730 Mn\n0.002401 0.499631 0.498736 Mn\n0.497592 -0.000411 0.001269 Mn\n0.509205 0.550486 0.250000 Bi\n0.990723 0.050497 0.250000 Bi\n0.085417 0.475426 0.250001 O\n0.414551 0.975391 0.249999 O\n0.211331 0.210047 0.540086 O\n0.288686 0.710030 0.959899 O\n0.790726 0.791114 0.041238 O\n0.211332 0.210044 0.959914 O\n0.790727 0.791112 0.458761 O\n0.709270 0.291095 0.041226 O\n0.571033 0.013113 0.750001 O\n0.288683 0.710029 0.540100 O\n0.709273 0.291097 0.458773 O\n0.928971 0.513126 0.749998 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-La-Mn-O",
"density": 7.615852519521754,
"density_atomic": 0.082822651915919,
"volume": 241.47983114938006,
"volume_molar": 7.271127669412997,
"formula_full": "La2 Mn4 Bi2 O12",
"formula_reduced": "LaMn2BiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.857102478275862,
"spacegroup": 26
}
]
}