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{
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"structure_string": "Li8 Al6 Ge6 I2 O24\n1.0\n8.774951 -0.000000 0.000000\n0.000000 8.774951 -0.000000\n-0.000000 -0.000000 8.774951\nLi Al Ge I O\n8 6 6 2 24\ndirect\n0.687863 0.312137 0.312137 Li\n0.812137 0.187863 0.812137 Li\n0.312137 0.312137 0.687863 Li\n0.687863 0.687863 0.687863 Li\n0.187863 0.812137 0.812137 Li\n0.187863 0.187863 0.187863 Li\n0.312137 0.687863 0.312137 Li\n0.812137 0.812137 0.187863 Li\n0.750000 0.500000 0.000000 Al\n0.000000 0.250000 0.500000 Al\n0.500000 0.000000 0.250000 Al\n0.000000 0.750000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.750000 0.000000 0.500000 Ge\n0.250000 0.000000 0.500000 Ge\n0.000000 0.500000 0.750000 Ge\n0.500000 0.250000 0.000000 Ge\n0.500000 0.750000 0.000000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.639564 0.360633 0.095583 O\n0.860436 0.595583 0.139367 O\n0.595583 0.139367 0.860436 O\n0.360633 0.095583 0.639564 O\n0.639367 0.904417 0.639564 O\n0.360436 0.639367 0.095583 O\n0.404417 0.139367 0.139564 O\n0.904417 0.639564 0.639367 O\n0.904417 0.360436 0.360633 O\n0.860633 0.139564 0.595583 O\n0.139367 0.139564 0.404417 O\n0.595583 0.860633 0.139564 O\n0.139564 0.404417 0.139367 O\n0.360633 0.904417 0.360436 O\n0.095583 0.639564 0.360633 O\n0.860436 0.404417 0.860633 O\n0.095583 0.360436 0.639367 O\n0.860633 0.860436 0.404417 O\n0.139367 0.860436 0.595583 O\n0.404417 0.860633 0.860436 O\n0.639367 0.095583 0.360436 O\n0.639564 0.639367 0.904417 O\n0.139564 0.595583 0.860633 O\n0.360436 0.360633 0.904417 O\n",
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{
"id": "jvasp-27495",
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"structure_string": "Ca3 Ta1 Ga3 Si2 O14\n1.0\n4.081529 -7.069415 -0.000000\n4.081529 7.069415 0.000000\n0.000000 -0.000000 5.017090\nCa Ta Ga Si O\n3 1 3 2 14\ndirect\n0.576139 0.000000 0.000000 Ca\n0.423861 0.423861 0.000000 Ca\n0.000000 0.576139 0.000000 Ca\n0.000000 0.000000 0.000000 Ta\n0.744984 0.744984 0.500000 Ga\n0.000000 0.255016 0.500000 Ga\n0.255016 0.000000 0.500000 Ga\n0.333333 0.666667 0.448723 Si\n0.666667 0.333333 0.551276 Si\n0.677665 0.523133 0.692497 O\n0.666667 0.333333 0.229714 O\n0.333333 0.666667 0.770286 O\n0.322336 0.845469 0.307503 O\n0.154532 0.476867 0.307503 O\n0.523133 0.677665 0.307503 O\n0.083460 0.857878 0.764243 O\n0.857878 0.083460 0.235757 O\n0.225582 0.142122 0.235757 O\n0.845469 0.322336 0.692497 O\n0.142122 0.225582 0.764243 O\n0.774418 0.916540 0.764243 O\n0.916540 0.774418 0.235757 O\n0.476867 0.154532 0.692497 O\n",
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{
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"updated_at": "2022-09-04T14:38:13.310859Z",
"structure_string": "Nd1 Ti3 Fe1 Cu3 O12\n1.0\n6.349766 -0.000000 -0.000000\n-2.116589 6.091595 0.000000\n-2.116589 -3.045797 5.275475\nNd Ti Fe Cu O\n1 3 1 3 12\ndirect\n0.000000 0.000000 0.000000 Nd\n-0.000000 0.500000 -0.000000 Ti\n0.500000 0.499999 0.500000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Fe\n-0.000001 0.499999 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.123881 0.822842 0.298386 O\n0.174504 0.298385 0.475542 O\n0.304746 0.119920 0.823647 O\n0.301037 0.475542 0.177156 O\n0.698963 0.524456 0.822843 O\n0.481099 0.176352 0.296273 O\n0.695254 0.880078 0.176353 O\n0.825495 0.701613 0.524457 O\n0.876119 0.177156 0.701614 O\n0.815175 0.296272 0.119921 O\n0.184824 0.703726 0.880078 O\n0.518900 0.823646 0.703727 O\n",
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{
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"created_at": "2022-09-04T14:38:03.760695Z",
"updated_at": "2022-09-04T14:38:03.760705Z",
"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
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{
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"created_at": "2022-09-04T14:37:57.820130Z",
"updated_at": "2022-09-04T14:37:57.820159Z",
"structure_string": "Li4 Mn2 Nb3 Cr3 O16\n1.0\n5.953223 -0.030623 0.043563\n-3.003128 5.201626 -0.000072\n0.074191 0.042702 9.844913\nLi Mn Nb Cr O\n4 2 3 3 16\ndirect\n0.315249 0.657646 0.901668 Li\n0.038764 0.019386 0.000722 Li\n0.021885 0.010945 0.492056 Li\n0.671912 0.335966 0.385987 Li\n0.316726 0.658373 0.485479 Mn\n0.670830 0.335415 0.006383 Mn\n0.664896 0.832455 0.213347 Nb\n0.812503 0.654305 0.714788 Nb\n0.812503 0.158229 0.714783 Nb\n0.326511 0.163268 0.713011 Cr\n0.179782 0.837350 0.215625 Cr\n0.179785 0.342448 0.215626 Cr\n0.333351 0.166676 0.108438 O\n0.855962 0.691063 0.101625 O\n0.650056 0.325039 0.596010 O\n0.496621 0.021038 0.832304 O\n0.496612 0.475627 0.832299 O\n0.667233 0.833627 0.593681 O\n0.492134 0.518073 0.334610 O\n0.044046 0.522038 0.329900 O\n0.150485 0.313564 0.603604 O\n-0.004011 -0.001984 0.820947 O\n0.013519 0.006775 0.312679 O\n0.339898 0.669950 0.102031 O\n0.954170 0.477105 0.840390 O\n0.150487 0.836940 0.603604 O\n0.492129 0.974083 0.334612 O\n0.855958 0.164907 0.101628 O\n",
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{
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"structure_string": "Zn4 Si6 Pb8 S2 O30\n1.0\n0.000000 11.366614 -0.008199\n5.265544 0.000000 0.000000\n0.000000 -3.899575 -12.071694\nZn Si Pb S O\n4 6 8 2 30\ndirect\n0.641320 0.016177 0.612717 Zn\n0.917615 0.995900 0.355543 Zn\n0.082384 0.495901 0.644456 Zn\n0.358679 0.516177 0.387283 Zn\n0.362297 0.441068 0.816547 Si\n0.923043 0.983831 0.624184 Si\n0.076956 0.483831 0.375816 Si\n0.637702 0.941067 0.183453 Si\n0.486553 0.015190 0.346946 Si\n0.513446 0.515189 0.653053 Si\n0.814782 0.488078 0.127928 Pb\n0.849447 0.492581 0.783457 Pb\n0.545775 0.954405 0.884581 Pb\n0.150552 0.992581 0.216543 Pb\n0.454224 0.454406 0.115419 Pb\n0.267467 0.087514 0.565709 Pb\n0.732532 0.587514 0.434290 Pb\n0.185217 0.988078 0.872071 Pb\n0.145510 0.508877 0.031012 S\n0.854489 0.008877 0.968988 S\n0.397061 0.419377 0.547048 O\n0.055514 0.839840 0.687166 O\n0.103712 0.512687 0.907081 O\n0.476676 0.323905 0.334111 O\n0.596555 0.768458 0.070215 O\n0.235542 0.724675 0.069179 O\n0.403444 0.268458 0.929785 O\n0.523323 0.823905 0.665889 O\n0.214894 0.267885 0.069965 O\n0.896287 0.012687 0.092919 O\n0.957298 0.035268 0.922919 O\n0.064433 0.793170 0.356889 O\n0.356605 0.881872 0.350694 O\n0.481069 0.404801 0.765236 O\n0.602938 0.919376 0.452952 O\n0.935566 0.293170 0.643111 O\n0.654965 0.241589 0.164046 O\n0.239572 0.308309 0.727855 O\n0.643394 0.381873 0.649305 O\n0.117641 0.403016 0.507655 O\n0.518930 0.904800 0.234764 O\n0.764457 0.224675 0.930821 O\n0.811435 0.875814 0.670723 O\n0.760427 0.808309 0.272145 O\n0.345034 0.741588 0.835953 O\n0.944486 0.339841 0.312834 O\n0.188564 0.375815 0.329277 O\n0.785105 0.767885 0.930034 O\n0.042701 0.535268 0.077081 O\n0.882358 0.903015 0.492344 O\n",
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{
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.404655 0.000000 0.000000\n-1.702328 2.948515 -0.000020\n0.000000 -0.000183 37.326241\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333361 0.666722 0.328861 Te\n0.666654 0.333305 0.424520 Te\n0.666690 0.333377 0.525093 Te\n0.333328 0.666658 0.227884 Te\n0.333297 0.666595 0.094913 Mo\n0.333339 0.666676 0.474792 Mo\n0.666679 0.333357 0.278348 W\n0.666684 0.333367 0.654818 W\n0.666533 0.333065 0.050833 Se\n0.666730 0.333461 0.139091 Se\n0.333241 0.666482 0.695194 S\n0.333464 0.666928 0.614400 S\n",
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{
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"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n3.323075 0.000000 0.000000\n-1.661537 2.877807 0.001377\n0.000000 0.020318 36.708464\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333076 0.666154 0.709695 Te\n0.333648 0.667299 0.605358 Te\n0.333302 0.666606 0.093938 Mo\n0.333275 0.666551 0.469546 W\n0.666713 0.333423 0.281798 W\n0.666695 0.333387 0.657763 W\n0.333122 0.666245 0.327638 Se\n0.333613 0.667226 0.235891 Se\n0.666887 0.333770 0.052660 S\n0.666844 0.333685 0.427654 S\n0.666441 0.332879 0.135531 S\n0.666394 0.332785 0.511277 S\n",
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{
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"structure_string": "Ba2 Mn2 C2 O6 F4\n1.0\n2.477100 -4.290461 -0.000000\n2.477099 4.290462 0.000000\n-0.000000 -0.000000 9.820429\nBa Mn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n0.879479 0.254785 0.750000 O\n0.254785 0.375306 0.250000 O\n0.745215 0.624695 0.750000 O\n0.120521 0.745215 0.250000 O\n0.375306 0.120521 0.750000 O\n0.624695 0.879479 0.250000 O\n0.333333 0.666667 0.540435 F\n0.666667 0.333333 0.040435 F\n0.333333 0.666667 0.959565 F\n0.666667 0.333333 0.459565 F\n",
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{
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"structure_string": "K2 Co1 Pb1 N6 O12\n1.0\n6.360978 0.000000 3.672512\n2.120326 5.997188 3.672512\n0.000000 0.000000 7.345026\nK Co Pb N O\n2 1 1 6 12\ndirect\n0.750002 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Pb\n0.809171 0.190831 0.190828 N\n0.190830 0.809171 0.809169 N\n0.190830 0.809171 0.190828 N\n0.809171 0.190831 0.809169 N\n0.809171 0.809171 0.190829 N\n0.190830 0.190831 0.809171 N\n0.357606 0.149228 0.642394 O\n0.850774 0.642393 0.149227 O\n0.149228 0.642393 0.357606 O\n0.642395 0.850771 0.357605 O\n0.149230 0.850771 0.642395 O\n0.357608 0.850771 0.149226 O\n0.642394 0.149228 0.850771 O\n0.357606 0.642393 0.850772 O\n0.642393 0.357606 0.149229 O\n0.850771 0.357606 0.642394 O\n0.850772 0.149228 0.357606 O\n0.149228 0.357606 0.850772 O\n",
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{
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"created_at": "2022-09-04T14:36:54.488790Z",
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"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701466 -0.000060 0.120984\n-0.000061 5.644089 0.000134\n0.122329 0.000141 5.777092\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.939945 0.999930 0.758004 H\n0.803881 0.159767 0.996698 H\n0.803836 0.840168 0.996738 H\n0.229496 0.149687 0.020615 H\n0.229468 0.850160 0.020632 H\n0.107129 0.999935 0.243173 H\n0.482203 0.499944 0.492384 Pb\n0.902360 0.999952 0.945536 C\n0.129992 0.999932 0.064428 N\n0.434075 0.499938 0.986918 Cl\n0.440091 0.999946 0.529317 Cl\n0.975511 0.499941 0.441336 Cl\n",
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"Pb",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pb",
"density": 3.088577816701079,
"density_atomic": 0.06457832169364755,
"volume": 185.82087123488094,
"volume_molar": 9.3253286893524,
"formula_full": "H6 Pb1 C1 N1 Cl3",
"formula_reduced": "H6PbCNCl3",
"formula_anonymous": "ABCD3E6",
"energy_above_hull": 2.7128505227083326,
"spacegroup": 6
},
{
"id": "jvasp-28643",
"created_at": "2022-09-04T14:36:45.491070Z",
"updated_at": "2022-09-04T14:36:45.491091Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.350700 0.000000 0.000000\n-1.675350 2.901706 0.000006\n0.000000 0.000082 37.937828\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666644 0.333286 0.419600 Te\n0.666643 0.333286 0.519686 Te\n0.333330 0.666662 0.093971 Mo\n0.333316 0.666633 0.469678 Mo\n0.666680 0.333359 0.281733 W\n0.666684 0.333369 0.657576 W\n0.333357 0.666714 0.325878 Se\n0.333358 0.666718 0.701547 Se\n0.333355 0.666712 0.237547 Se\n0.333362 0.666726 0.613439 Se\n0.666636 0.333272 0.054085 S\n0.666636 0.333272 0.134008 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.378453892439533,
"density_atomic": 0.032532679105036946,
"volume": 368.85987659534845,
"volume_molar": 18.51105081311182,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.530261733333334,
"spacegroup": 156
}
]
}