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{
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{
"id": "jvasp-101908",
"created_at": "2022-09-04T14:37:11.896775Z",
"updated_at": "2022-09-04T14:37:11.896796Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.404517 -0.019162 -0.533651\n-2.055420 4.372238 0.478473\n-0.125195 0.093724 7.428652\nZn H C O\n1 6 5 4\ndirect\n0.033732 0.742275 0.268011 Zn\n0.241986 0.390210 0.647170 H\n0.017490 0.010250 0.573317 H\n0.520138 0.907111 0.750352 H\n0.881971 0.478928 0.808146 H\n0.218463 0.921081 0.876503 H\n0.586437 0.457746 0.948895 H\n0.495269 0.269303 0.466970 C\n0.266996 0.185136 0.617446 C\n0.419515 0.060078 0.789570 C\n0.692607 0.318668 0.897490 C\n0.882586 0.218803 0.056482 C\n0.732832 0.541074 0.462669 O\n0.463780 0.069159 0.359625 O\n0.835205 0.938679 0.070284 O\n0.092399 0.415431 0.165573 O\n",
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{
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"structure_string": "H16 C24 S4\n1.0\n3.794826 0.146344 -0.307187\n0.103521 10.594169 -5.116187\n-0.371419 -0.260052 11.525466\nH C S\n16 24 4\ndirect\n0.506871 0.809751 0.005297 H\n0.063065 0.574656 0.391047 H\n0.563065 0.574657 0.891048 H\n0.200229 0.813109 0.328610 H\n0.752236 0.578306 0.715594 H\n0.252233 0.578305 0.215593 H\n0.636561 -0.001793 0.736271 H\n0.136570 -0.001794 0.236273 H\n0.700228 0.813110 0.828610 H\n0.064540 0.422333 0.780268 H\n0.736235 0.181115 0.186765 H\n0.236225 0.181114 0.686764 H\n0.223935 -0.003890 0.652276 H\n0.723948 -0.003890 0.152277 H\n0.006867 0.809751 0.505296 H\n0.564547 0.422332 0.280268 H\n0.850830 0.828575 0.174970 C\n0.350828 0.828577 0.674971 C\n0.914423 0.559320 0.044425 C\n0.414425 0.559319 0.544425 C\n0.222597 0.062272 0.858606 C\n0.170583 0.759090 0.551890 C\n0.670585 0.759089 0.051890 C\n0.703160 0.626812 0.986978 C\n0.203161 0.626811 0.486977 C\n0.576619 0.628348 0.671402 C\n0.722602 0.062272 0.358607 C\n0.076617 0.628348 0.171402 C\n0.491955 0.423532 0.465709 C\n0.048595 0.761193 0.235146 C\n0.359384 0.971545 0.727514 C\n0.859392 0.971543 0.227514 C\n0.650842 0.190249 0.376300 C\n0.150836 0.190247 0.876300 C\n0.991950 0.423533 0.965709 C\n0.566468 0.368014 0.335508 C\n0.066462 0.368014 0.835507 C\n0.659698 0.238046 0.285596 C\n0.159691 0.238045 0.785596 C\n0.548593 0.761194 0.735145 C\n0.168846 0.020175 0.974519 S\n0.027513 0.311963 0.025531 S\n0.527517 0.311963 0.525531 S\n0.668849 0.020174 0.474519 S\n",
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{
"id": "jvasp-47594",
"created_at": "2022-09-04T14:38:11.603394Z",
"updated_at": "2022-09-04T14:38:11.603422Z",
"structure_string": "Li4 V3 Si1 O10\n1.0\n5.077964 0.018410 0.009669\n0.008896 6.014730 0.011295\n-2.518573 -0.059584 7.711640\nLi V Si O\n4 3 1 10\ndirect\n0.020759 0.345540 0.889209 Li\n0.628755 0.356391 0.125609 Li\n0.136546 0.659790 0.113270 Li\n0.523249 0.654031 0.899509 Li\n0.438247 0.158711 0.721714 V\n0.207257 0.158731 0.283818 V\n0.931039 0.834163 0.705736 V\n0.708867 0.845605 0.276542 Si\n0.767313 0.765846 0.479281 O\n0.887212 0.652563 0.858213 O\n0.528894 0.665446 0.140729 O\n0.025440 0.347845 0.133416 O\n0.806235 0.108635 0.749865 O\n0.256680 0.239996 0.502445 O\n0.549287 0.093781 0.252190 O\n0.298255 0.882012 0.749367 O\n0.397947 0.341486 0.876663 O\n0.012023 0.889434 0.242420 O\n",
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{
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"updated_at": "2022-09-04T14:37:12.167959Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.503882 -0.026666 0.004969\n0.136611 5.607530 -0.031678\n0.182629 0.054101 10.191078\nMn O F\n8 8 8\ndirect\n0.997106 0.843403 0.388752 Mn\n0.003421 0.146313 0.630244 Mn\n0.036558 0.829148 0.889417 Mn\n0.018828 0.154932 0.138811 Mn\n0.513373 0.653679 0.117609 Mn\n0.502417 0.650069 0.615281 Mn\n0.534903 0.383591 0.861854 Mn\n0.502550 0.344551 0.360192 Mn\n0.712784 0.379722 0.201348 O\n0.708758 0.607800 0.449062 O\n0.741871 0.389907 0.702405 O\n0.738144 0.620610 0.957956 O\n0.292553 0.616078 0.785010 O\n0.215944 0.114613 0.301282 O\n0.230665 0.886377 0.048874 O\n0.208178 0.875789 0.547221 O\n0.263316 0.117615 0.797764 F\n0.246704 0.374935 0.524248 F\n0.233966 0.616154 0.269902 F\n0.266367 0.380508 0.019570 F\n0.780121 0.889306 0.729539 F\n0.776607 0.134630 0.958881 F\n0.749651 0.884264 0.228113 F\n0.725211 0.105993 0.476669 F\n",
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{
"id": "jvasp-34636",
"created_at": "2022-09-04T14:37:12.475583Z",
"updated_at": "2022-09-04T14:37:12.475608Z",
"structure_string": "Si4 O8\n1.0\n5.129491 -0.017871 0.033309\n-2.537366 4.889320 0.010052\n-0.963379 -1.212749 5.673608\nSi O\n4 8\ndirect\n0.828242 0.503240 0.397060 Si\n-0.004522 0.064971 0.472916 Si\n0.529165 0.270243 0.911000 Si\n0.131000 0.768539 0.082959 Si\n0.402743 0.941653 0.950831 O\n0.028969 0.993924 0.200220 O\n0.775917 0.206522 0.465748 O\n0.550168 0.432440 0.170271 O\n0.160288 0.631761 0.318075 O\n0.310721 0.268324 0.675139 O\n0.841509 0.767960 0.565614 O\n0.879272 0.476522 0.889007 O\n",
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{
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"created_at": "2022-09-04T14:37:12.679159Z",
"updated_at": "2022-09-04T14:37:12.679180Z",
"structure_string": "H16 C16 O2\n1.0\n5.576192 -0.047878 -0.618766\n-2.572031 5.424315 -0.081062\n-0.089415 -0.178761 9.539638\nH C O\n16 16 2\ndirect\n0.270957 0.715372 0.012764 H\n0.045523 0.370244 0.328187 H\n0.045524 0.370246 0.828189 H\n0.859892 0.454647 0.639281 H\n0.859892 0.454643 0.139280 H\n0.638130 0.107890 0.949543 H\n0.614894 0.931365 0.714219 H\n0.614897 0.931362 0.214221 H\n0.638132 0.107893 0.449544 H\n0.048829 0.909443 0.072610 H\n0.034423 0.178714 0.140604 H\n0.034423 0.178717 0.640605 H\n0.758291 0.756100 0.805870 H\n0.758294 0.756096 0.305870 H\n0.270955 0.715372 0.512762 H\n0.048827 0.909446 0.572609 H\n0.330122 0.216776 0.375241 C\n0.225759 0.387208 0.393895 C\n0.225760 0.387208 0.893896 C\n0.352891 0.582297 0.500860 C\n0.352891 0.582296 0.000861 C\n0.731119 0.826143 0.702425 C\n0.731121 0.826140 0.202426 C\n0.330121 0.216775 0.875241 C\n0.011792 0.994053 0.165640 C\n0.580620 0.610169 0.091252 C\n0.559387 0.242358 0.464988 C\n0.559386 0.242357 0.964988 C\n0.680362 0.435426 0.571021 C\n0.680360 0.435423 0.071021 C\n0.011790 0.994055 0.665640 C\n0.580619 0.610172 0.591251 C\n0.225637 0.018024 0.774930 O\n0.225639 0.018024 0.274930 O\n",
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"created_at": "2022-09-04T14:37:12.836353Z",
"updated_at": "2022-09-04T14:37:12.836371Z",
"structure_string": "Ti6 Al2 Se4 Cl2 O16\n1.0\n7.424875 -1.428940 1.067948\n-1.057401 8.851253 -1.355083\n1.797720 -1.809409 8.012803\nTi Al Se Cl O\n6 2 4 2 16\ndirect\n0.479822 0.795995 0.974381 Ti\n0.529026 0.040913 0.506734 Ti\n0.902140 0.996532 0.103462 Ti\n0.709794 0.167856 0.910200 Ti\n0.108075 0.856492 0.317633 Ti\n0.138366 0.174283 0.611052 Ti\n0.298805 0.170313 0.185268 Al\n0.694980 0.855283 0.580159 Al\n0.252948 0.574050 0.390046 Se\n0.907753 0.459221 0.471613 Se\n0.816701 0.586999 0.330939 Se\n0.107918 0.660133 0.793487 Se\n0.413297 0.311076 0.718749 Cl\n0.635658 0.647241 0.021678 Cl\n0.198144 0.251639 0.426453 O\n0.720248 0.098994 0.322488 O\n0.569068 0.748705 0.740196 O\n0.613063 0.059992 0.715718 O\n0.282265 0.999989 0.485379 O\n0.057215 0.847026 0.849862 O\n0.111909 0.154620 0.098292 O\n0.950982 0.875572 0.209573 O\n0.944249 0.962034 0.548437 O\n0.550835 0.831840 0.445637 O\n0.331769 0.966733 0.148404 O\n0.957779 0.273536 0.813903 O\n0.219384 0.672738 0.946967 O\n0.530240 0.273721 0.087260 O\n0.720507 0.995091 0.976052 O\n0.247075 0.691375 0.269980 O\n",
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{
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"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.616567 0.011067 0.531423\n0.946582 5.993122 2.045002\n-0.092777 -0.053849 6.446713\nH C S N O\n2 4 2 2 4\ndirect\n0.431495 0.188086 0.596748 H\n0.431547 0.688087 0.096738 H\n0.915271 0.242000 0.718390 C\n0.629726 0.248191 0.851811 C\n0.915317 0.742007 0.218376 C\n0.629772 0.748192 0.351802 C\n0.599513 0.276588 0.098853 S\n0.599559 0.776580 0.598846 S\n0.411001 0.234663 0.737259 N\n0.411048 0.734670 0.237244 N\n0.949106 0.249159 0.527200 O\n0.949147 0.749182 0.027185 O\n0.139425 0.728085 0.348713 O\n0.139377 0.228093 0.848722 O\n",
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"created_at": "2022-09-04T14:37:13.180702Z",
"updated_at": "2022-09-04T14:37:13.180728Z",
"structure_string": "V1 Cu1 P2 S6\n1.0\n5.771212 -0.033691 -1.664548\n-2.860723 5.230574 0.820471\n-0.151063 0.047673 6.678388\nV Cu P S\n1 1 2 6\ndirect\n0.338161 0.664078 0.022173 V\n0.588341 0.337444 0.752209 Cu\n0.058627 -0.001972 0.180530 P\n0.947610 0.002599 0.835853 P\n0.566289 0.697347 0.746796 S\n0.097984 0.672215 0.249512 S\n0.740511 0.980372 0.251349 S\n0.226496 0.956883 0.749480 S\n0.965125 0.354566 0.743354 S\n0.406855 0.338465 0.256743 S\n",
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{
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"structure_string": "H10 C13 O1\n1.0\n3.818869 -0.000490 -0.420042\n-1.110338 5.751761 -0.350836\n0.029852 -0.173101 9.484071\nH C O\n10 13 1\ndirect\n0.696157 0.964213 0.895153 H\n0.713671 0.642411 0.471112 H\n0.970100 0.296298 0.077347 H\n0.611390 0.417311 -0.002102 H\n0.267225 0.434939 0.540484 H\n0.399623 0.062827 0.125503 H\n0.222134 0.621970 0.777148 H\n0.368726 0.264963 0.361530 H\n0.742414 0.776969 0.662025 H\n0.745154 0.445459 0.241011 H\n0.847928 0.963213 0.683720 C\n0.868021 0.739754 0.397893 C\n0.821946 0.069250 0.817076 C\n0.071188 0.742662 0.165356 C\n0.009840 0.089075 0.579557 C\n0.036699 0.972077 0.437843 C\n0.116266 0.435960 0.751219 C\n0.244412 0.974389 0.202307 C\n0.142743 0.327982 0.617305 C\n0.227029 0.085352 0.335758 C\n0.882770 0.625665 0.265137 C\n0.896828 0.410247 0.996158 C\n0.953450 0.307897 0.852478 C\n0.101321 0.641719 0.032768 O\n",
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{
"id": "jvasp-42701",
"created_at": "2022-09-04T14:37:13.424705Z",
"updated_at": "2022-09-04T14:37:13.424726Z",
"structure_string": "Mn4 O7 F1\n1.0\n4.382631 -0.016427 -0.014610\n-0.011590 4.877240 -0.004253\n0.116160 -0.001842 5.420290\nMn O F\n4 7 1\ndirect\n0.989860 0.265790 0.145689 Mn\n0.988883 0.746816 0.838089 Mn\n0.495846 0.244206 0.647030 Mn\n0.511497 0.742888 0.364757 Mn\n0.767379 0.078878 0.885709 O\n0.768275 0.584315 0.116335 O\n0.731419 0.575284 0.613552 O\n0.736499 0.079490 0.385629 O\n0.266169 0.916701 0.614092 O\n0.269548 0.418806 0.385061 O\n0.231785 0.424191 0.884812 O\n0.242836 0.922633 0.119245 F\n",
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{
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"created_at": "2022-09-04T14:37:13.577433Z",
"updated_at": "2022-09-04T14:37:13.577460Z",
"structure_string": "Mg2 Sn2 F8\n1.0\n4.430175 -0.047247 -2.198891\n-0.949873 5.019634 -2.124156\n0.390606 0.632741 7.097970\nMg Sn F\n2 2 8\ndirect\n0.250153 0.173747 0.496198 Mg\n0.751265 0.648555 0.503695 Mg\n0.071708 0.580606 0.081128 Sn\n0.461896 0.005017 0.941763 Sn\n0.768043 0.513525 0.211434 F\n0.593783 0.236893 0.793199 F\n0.050900 0.441230 0.619172 F\n0.081844 0.931133 0.603705 F\n0.449062 0.869437 0.386350 F\n0.392798 0.383456 0.366190 F\n0.934108 0.985365 0.193703 F\n0.691769 0.743923 0.781117 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"F"
],
"chemical_system": "F-Mg-Sn",
"density": 4.29995814246623,
"density_atomic": 0.07094228726603354,
"volume": 169.15158028384405,
"volume_molar": 8.488788552047914,
"formula_full": "Mg2 Sn2 F8",
"formula_reduced": "MgSnF4",
"formula_anonymous": "ABC4",
"energy_above_hull": null,
"spacegroup": 1
}
]
}