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{
"id": "jvasp-112120",
"created_at": "2022-09-04T14:38:41.660279Z",
"updated_at": "2022-09-04T14:38:41.660304Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.382511 -0.003498 -0.365784\n-2.175407 5.612800 -1.495119\n-0.004159 0.044147 10.204196\nSn H C Cl\n2 8 4 4\ndirect\n0.002105 0.084060 0.276249 Sn\n0.044147 0.954256 0.759880 Sn\n0.803409 0.145389 0.588064 H\n0.055252 0.770974 0.970085 H\n0.991071 0.267353 0.066040 H\n0.242913 0.892955 0.448061 H\n0.362552 0.209604 0.523711 H\n0.681784 0.825047 0.947370 H\n0.364523 0.213262 0.088764 H\n0.683745 0.828739 0.512409 H\n0.888690 0.996995 0.558669 C\n0.157619 0.041341 0.477454 C\n0.948489 0.905064 0.962009 C\n0.097811 0.133249 0.074119 C\n0.592904 0.273070 0.836567 Cl\n0.267748 0.636453 0.686152 Cl\n0.778558 0.401886 0.349966 Cl\n0.453380 0.765244 0.199555 Cl\n",
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{
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"structure_string": "Y1 S1 O1\n1.0\n6.604132 -0.000000 0.000000\n-0.000000 6.604132 0.000000\n0.000000 0.000000 4.762595\nY S O\n1 1 1\ndirect\n-0.048946 -0.048867 0.000000 Y\n-0.002542 0.323803 0.000000 S\n0.278244 -0.002909 0.000000 O\n",
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{
"id": "jvasp-112665",
"created_at": "2022-09-04T14:38:41.654139Z",
"updated_at": "2022-09-04T14:38:41.654168Z",
"structure_string": "Mg2 Zn8 O10\n1.0\n3.272767 -0.000000 0.000000\n-1.636383 2.834299 0.000000\n-0.000000 0.000000 26.237875\nMg Zn O\n2 8 10\ndirect\n0.333334 0.666667 0.276233 Mg\n0.333334 0.666667 0.077673 Mg\n0.333334 0.666667 0.675805 Zn\n0.333334 0.666667 0.876725 Zn\n0.000000 0.000000 0.175597 Zn\n0.333334 0.666667 0.474879 Zn\n0.000000 0.000000 0.575340 Zn\n0.000000 0.000000 0.776262 Zn\n0.000000 0.000000 0.977089 Zn\n0.000000 0.000000 0.374287 Zn\n0.333334 0.666667 0.200508 O\n0.000000 0.000000 0.900805 O\n0.000000 0.000000 0.699893 O\n0.000000 0.000000 0.498953 O\n0.000000 0.000000 0.298097 O\n0.000000 0.000000 0.099519 O\n0.333334 0.666667 0.800354 O\n0.333334 0.666667 0.599431 O\n0.333334 0.666667 0.398489 O\n0.333334 0.666667 0.001915 O\n",
"nsites": 20,
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"density_atomic": 0.08217516522595465,
"volume": 243.38253467463784,
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{
"id": "jvasp-114665",
"created_at": "2022-09-04T14:38:41.654019Z",
"updated_at": "2022-09-04T14:38:41.654055Z",
"structure_string": "H1 C1 I2\n1.0\n4.047459 0.000000 0.000000\n0.000000 4.047459 0.000000\n-0.000000 0.000000 5.477173\nH C I\n1 1 2\ndirect\n0.500000 0.500000 0.659152 H\n0.000000 0.000000 0.994395 C\n0.000000 0.000000 0.393627 I\n0.500000 0.500000 0.962826 I\n",
"nsites": 4,
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"density_atomic": 0.04457985139679639,
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"formula_full": "H1 C1 I2",
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"spacegroup": 99
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{
"id": "jvasp-114375",
"created_at": "2022-09-04T14:38:41.653688Z",
"updated_at": "2022-09-04T14:38:41.653719Z",
"structure_string": "Y2 S1 O2\n1.0\n3.794302 -0.000000 0.000000\n-1.897151 3.285962 -0.000000\n0.000000 0.000000 6.604872\nY S O\n2 1 2\ndirect\n0.333333 0.666667 0.282132 Y\n0.666666 0.333333 0.717867 Y\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.629841 O\n0.666666 0.333333 0.370158 O\n",
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{
"id": "jvasp-111863",
"created_at": "2022-09-04T14:38:41.652548Z",
"updated_at": "2022-09-04T14:38:41.652564Z",
"structure_string": "Al1 Fe4 Cu3 O12\n1.0\n5.808682 0.000000 -2.053679\n-2.904342 5.030467 -2.053679\n0.000000 0.000000 6.161038\nAl Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.532286 0.826821 0.705466 O\n0.294535 0.467715 0.173180 O\n0.826820 0.705466 0.532286 O\n0.878645 0.173180 0.705465 O\n0.826820 0.294535 0.121355 O\n0.705466 0.878646 0.173180 O\n0.467714 0.173180 0.294535 O\n0.705465 0.532286 0.826821 O\n0.173180 0.705466 0.878646 O\n0.294535 0.121355 0.826820 O\n0.173180 0.294535 0.467715 O\n0.121355 0.826821 0.294535 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"Cu",
"O"
],
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"density_atomic": 0.1110938972703737,
"volume": 180.02789074295586,
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"formula_full": "Al1 Fe4 Cu3 O12",
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"spacegroup": 204
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{
"id": "jvasp-111853",
"created_at": "2022-09-04T14:38:41.652173Z",
"updated_at": "2022-09-04T14:38:41.652195Z",
"structure_string": "Sr6 Sc4 N8\n1.0\n7.285911 0.183323 -0.272547\n-6.010927 6.992506 -0.000001\n0.017314 0.014884 6.103301\nSr Sc N\n6 4 8\ndirect\n0.227906 0.973865 0.059777 Sr\n0.772093 0.745959 0.440222 Sr\n0.772093 0.026135 0.940222 Sr\n0.227905 0.254040 0.559777 Sr\n-0.000001 0.608473 0.750000 Sr\n-0.000000 0.391527 0.250000 Sr\n0.589257 0.410920 0.092581 Sc\n0.410742 0.821662 0.407419 Sc\n0.589256 0.178338 0.592581 Sc\n0.410742 0.589080 0.907418 Sc\n0.327761 0.739479 0.074460 N\n0.236744 0.934551 0.514107 N\n0.763254 0.697806 0.985892 N\n0.763255 0.065449 0.485892 N\n0.236744 0.302194 0.014107 N\n0.672238 0.260521 0.925540 N\n0.327760 0.588282 0.574460 N\n0.672238 0.411718 0.425540 N\n",
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"volume": 317.7263706492444,
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"formula_full": "Sr6 Sc4 N8",
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{
"id": "jvasp-116284",
"created_at": "2022-09-04T14:38:41.651520Z",
"updated_at": "2022-09-04T14:38:41.651555Z",
"structure_string": "Li1 H2\n1.0\n2.932815 0.062857 0.487083\n-0.620277 -2.845514 -0.602587\n-1.511390 -1.139651 -2.810777\nLi H\n1 2\ndirect\n0.163854 0.063123 0.919243 Li\n0.434305 0.792646 0.693413 H\n0.893153 0.333848 0.144789 H\n",
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"spacegroup": 71
},
{
"id": "jvasp-111725",
"created_at": "2022-09-04T14:38:41.646876Z",
"updated_at": "2022-09-04T14:38:41.646901Z",
"structure_string": "V2 Fe2 Pb1 O8 F2\n1.0\n5.061869 0.031769 1.841515\n1.559366 4.815798 1.841515\n-0.153261 -0.112206 7.778642\nV Fe Pb O F\n2 2 1 8 2\ndirect\n0.559879 0.559878 0.250672 V\n0.440123 0.440122 0.749328 V\n0.500000 -0.000000 0.500000 Fe\n0.000001 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Pb\n0.670409 0.670408 0.405128 O\n0.329592 0.329592 0.594872 O\n0.302058 0.302057 0.965881 O\n0.697943 0.697943 0.034119 O\n0.682979 0.198124 0.281007 O\n0.317023 0.801876 0.718993 O\n0.801877 0.317021 0.718993 O\n0.198124 0.682978 0.281007 O\n0.832311 0.832311 0.591619 F\n0.167690 0.167689 0.408381 F\n",
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],
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"volume": 191.3080553889417,
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"formula_full": "V2 Fe2 Pb1 O8 F2",
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{
"id": "jvasp-115081",
"created_at": "2022-09-04T14:38:41.646085Z",
"updated_at": "2022-09-04T14:38:41.646118Z",
"structure_string": "Hf1 Cl3\n1.0\n3.100302 1.285784 0.607615\n-2.094966 -7.380485 -2.148005\n0.545169 -3.135582 -5.515426\nHf Cl\n1 3\ndirect\n0.557724 0.906913 0.168275 Hf\n0.057653 0.406888 0.668264 Cl\n0.384225 0.071842 0.333355 Cl\n0.731161 0.741920 0.003255 Cl\n",
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{
"id": "jvasp-112005",
"created_at": "2022-09-04T14:38:41.637272Z",
"updated_at": "2022-09-04T14:38:41.637299Z",
"structure_string": "H22 C26 N2\n1.0\n4.868453 -0.119245 1.410238\n2.006207 7.694148 2.216424\n-0.030276 -0.117159 11.596943\nH C N\n22 26 2\ndirect\n0.237018 0.637580 0.559427 H\n0.464704 0.792477 0.052233 H\n0.001595 0.469167 0.979724 H\n0.772346 0.624892 0.386596 H\n0.022104 0.104196 0.393237 H\n0.560801 0.411191 0.355948 H\n0.292851 0.316256 0.276412 H\n0.590649 0.333617 0.053452 H\n0.843515 0.173587 0.125316 H\n0.195438 0.693382 0.005377 H\n0.647319 0.027344 0.062243 H\n0.829829 0.870475 0.380122 H\n0.559860 0.093115 0.477222 H\n0.400476 0.213656 0.891241 H\n0.606891 0.714496 0.888960 H\n0.418243 0.479286 0.874766 H\n0.191370 -0.002490 0.862943 H\n0.886289 0.920657 0.778914 H\n0.182895 0.941072 0.554537 H\n0.435417 0.780652 0.625976 H\n0.775655 0.306599 0.505874 H\n0.061225 0.398910 0.549940 H\n0.825705 0.592556 0.296206 C\n0.011162 0.902343 0.310246 C\n0.705819 0.469715 0.279199 C\n0.345831 0.087265 0.228555 C\n0.008209 0.675916 0.199370 C\n0.357894 0.862661 0.125976 C\n0.126327 0.812608 0.212795 C\n0.465979 0.996388 0.132148 C\n0.066341 0.628053 0.085038 C\n0.953569 0.502494 0.069530 C\n0.118209 0.035220 0.318068 C\n0.770327 0.421162 0.165984 C\n0.663170 0.284113 0.140627 C\n0.439443 0.188451 0.799486 C\n0.954587 0.468311 0.624320 C\n0.651435 0.237516 0.585165 C\n0.058905 0.603892 0.630289 C\n0.724805 0.416868 0.711772 C\n0.362139 0.027374 0.667818 C\n0.608014 0.278527 0.700437 C\n0.937102 0.694573 0.726948 C\n0.318911 0.065156 0.783432 C\n0.603113 0.509574 0.807211 C\n0.706386 0.643892 0.814860 C\n0.254814 0.891061 0.641639 C\n0.529522 0.116770 0.568976 C\n0.038186 0.827418 0.739655 N\n0.446517 0.221629 0.239455 N\n",
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"formula_full": "H22 C26 N2",
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},
{
"id": "jvasp-112113",
"created_at": "2022-09-04T14:38:41.636366Z",
"updated_at": "2022-09-04T14:38:41.636384Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.754920 0.138088 0.640458\n1.093805 4.366426 0.621918\n0.192280 0.259845 11.352759\nCd H C O\n1 10 7 4\ndirect\n0.945220 0.891851 0.202061 Cd\n0.422936 0.742709 0.548698 H\n0.534753 0.666236 0.778804 H\n0.077603 0.641098 0.822427 H\n0.217079 0.183845 0.707667 H\n0.671786 0.212531 0.657041 H\n0.782478 0.180184 0.902557 H\n0.386310 0.058057 0.910617 H\n0.098310 0.232389 0.508610 H\n0.929254 0.616630 0.440064 H\n-0.027617 0.741164 0.618057 H\n0.478331 0.392179 0.370194 C\n0.168385 0.450993 0.475600 C\n0.240920 0.589640 0.581533 C\n0.386435 0.350033 0.685190 C\n0.364709 0.501246 0.798380 C\n0.479031 0.267559 0.907143 C\n0.324738 0.387758 0.028941 C\n0.136589 0.669113 0.030869 O\n0.490092 0.614967 0.284391 O\n0.710007 0.126541 0.370025 O\n0.380391 0.196026 0.124983 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Cd1 H10 C7 O4",
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}
]
}