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{
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{
"id": "jvasp-120560",
"created_at": "2022-09-04T14:38:51.211918Z",
"updated_at": "2022-09-04T14:38:51.211938Z",
"structure_string": "Ba10 Sn4 N12\n1.0\n6.634779 0.042261 -0.849663\n-4.016894 6.054356 0.000000\n-0.089552 -0.059415 14.638233\nBa Sn N\n10 4 12\ndirect\n0.096004 0.772775 0.991991 Ba\n0.903997 0.676772 0.508009 Ba\n0.903997 0.227225 0.008009 Ba\n0.096003 0.323228 0.491991 Ba\n0.315426 0.069282 0.713211 Ba\n0.684575 0.753857 0.786789 Ba\n0.684575 0.930718 0.286789 Ba\n0.315426 0.246143 0.213211 Ba\n0.000000 0.375269 0.750000 Ba\n0.000001 0.624731 0.250000 Ba\n0.558092 0.664795 0.074944 Sn\n0.441909 0.106703 0.425056 Sn\n0.558092 0.893297 0.574944 Sn\n0.441909 0.335204 0.925056 Sn\n0.392219 0.779308 0.432765 N\n0.902922 0.973946 0.624326 N\n0.097079 0.071025 0.875674 N\n0.097079 0.026053 0.375674 N\n0.902922 0.928975 0.124326 N\n0.288462 0.693719 0.653635 N\n0.711539 0.405257 0.846365 N\n0.711539 0.306281 0.346365 N\n0.288462 0.594742 0.153635 N\n0.607782 0.220692 0.567235 N\n0.392218 0.612909 0.932765 N\n0.607782 0.387090 0.067235 N\n",
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{
"id": "jvasp-120418",
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"updated_at": "2022-09-04T14:38:50.509009Z",
"structure_string": "Na3 La5 Cl18\n1.0\n7.574853 0.000000 0.000000\n-3.787427 6.560015 0.000000\n-0.000000 -0.000000 12.981480\nNa La Cl\n3 5 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.666666 0.333333 0.343445 Na\n0.666666 0.333333 0.656555 Na\n0.000000 0.000000 0.832797 La\n0.000000 0.000000 0.167203 La\n0.333333 0.666666 0.336568 La\n0.333333 0.666666 -0.000000 La\n0.333333 0.666666 0.663432 La\n0.369682 0.419864 0.834029 Cl\n0.572725 0.957597 0.500000 Cl\n0.580135 0.949817 0.165971 Cl\n0.580135 0.949817 0.834029 Cl\n0.274977 0.023579 0.670141 Cl\n0.274977 0.023579 0.329859 Cl\n0.278227 0.029773 -0.000000 Cl\n0.042402 0.615128 0.500000 Cl\n0.748601 0.725022 0.329859 Cl\n0.050182 0.630317 0.834029 Cl\n0.748601 0.725022 0.670141 Cl\n0.369682 0.419864 0.165971 Cl\n0.751545 0.721773 -0.000000 Cl\n0.976421 0.251398 0.670141 Cl\n0.976421 0.251398 0.329859 Cl\n0.970226 0.248454 -0.000000 Cl\n0.050182 0.630317 0.165971 Cl\n0.384871 0.427274 0.500000 Cl\n",
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"volume": 645.0646608512471,
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"formula_full": "Na3 La5 Cl18",
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"formula_anonymous": "A3B5C18",
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"spacegroup": 174
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{
"id": "jvasp-119103",
"created_at": "2022-09-04T14:38:51.040646Z",
"updated_at": "2022-09-04T14:38:51.040679Z",
"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n4.771358 0.069725 -1.493913\n-1.882365 7.316630 -0.843892\n0.067134 0.054965 7.596826\nFe P H C O\n2 2 6 2 14\ndirect\n0.466263 0.700097 0.743188 Fe\n0.533736 0.299903 0.256813 Fe\n0.856458 0.713383 0.452124 P\n0.143540 0.286617 0.547876 P\n0.041178 0.328549 0.040441 H\n0.756291 0.602771 0.080825 H\n0.958821 0.671451 0.959560 H\n0.247059 0.017769 0.602809 H\n0.752939 0.982231 0.397192 H\n0.243707 0.397230 0.919176 H\n0.625733 0.052799 0.973943 C\n0.374265 0.947201 0.026058 C\n0.273408 0.146664 0.665092 O\n0.293116 0.029112 0.146764 O\n0.706882 0.970888 0.853236 O\n0.199063 0.457415 0.694131 O\n0.800936 0.542585 0.305870 O\n0.726591 0.853337 0.334909 O\n0.706273 0.670998 0.597103 O\n0.270108 0.783961 0.940603 O\n0.242767 0.383845 0.047436 O\n0.757232 0.616155 0.952565 O\n0.293726 0.329003 0.402898 O\n0.181897 0.795552 0.549255 O\n0.729891 0.216039 0.059398 O\n0.818102 0.204448 0.450746 O\n",
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"formula_full": "Fe2 P2 H6 C2 O14",
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{
"id": "jvasp-119301",
"created_at": "2022-09-04T14:38:50.449320Z",
"updated_at": "2022-09-04T14:38:50.449341Z",
"structure_string": "Mn6 Co4 O16\n1.0\n4.870125 -0.000000 0.000000\n0.000000 5.691503 0.000000\n-0.000000 -0.000000 9.153440\nMn Co O\n6 4 16\ndirect\n0.176433 0.761814 0.002214 Mn\n0.823566 0.738186 0.502214 Mn\n0.823566 0.261814 0.502214 Mn\n0.176433 0.238186 0.002214 Mn\n0.687609 0.500000 0.997805 Mn\n0.312390 0.000000 0.497805 Mn\n0.680973 0.000000 0.810815 Co\n0.319026 0.500000 0.310815 Co\n0.679871 0.000000 0.212016 Co\n0.320128 0.500000 0.712016 Co\n0.335289 0.000000 0.111453 O\n0.025738 0.500000 0.888272 O\n0.974261 0.000000 0.388272 O\n0.643558 0.000000 0.609558 O\n0.356441 0.500000 0.109558 O\n0.664710 0.500000 0.611453 O\n0.501407 0.772195 0.372849 O\n0.146526 0.758679 0.611477 O\n0.498592 0.272195 0.872849 O\n0.501407 0.227804 0.372849 O\n0.853473 0.741320 0.111477 O\n0.977280 0.500000 0.388906 O\n0.146526 0.241321 0.611477 O\n0.853473 0.258679 0.111477 O\n0.498592 0.727804 0.872849 O\n0.022719 0.000000 0.888906 O\n",
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"formula_full": "Mn6 Co4 O16",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-35112",
"created_at": "2022-09-04T14:37:42.293827Z",
"updated_at": "2022-09-04T14:37:42.293847Z",
"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n4.956749 3.429990 -1.033020\n4.956749 -3.429990 -1.033020\n0.005290 0.000000 -13.412294\nBa Ca Si N\n6 4 4 12\ndirect\n0.404474 0.595526 0.250000 Ba\n0.595526 0.404474 0.750000 Ba\n0.798580 0.323285 0.007062 Ba\n0.676716 0.201421 0.492938 Ba\n0.201421 0.676716 0.992938 Ba\n0.323285 0.798580 0.507061 Ba\n0.091707 0.211341 0.282249 Ca\n0.788660 0.908294 0.217751 Ca\n0.908294 0.788660 0.717751 Ca\n0.211341 0.091707 0.782249 Ca\n0.630320 0.928374 0.920035 Si\n0.071626 0.369681 0.579964 Si\n0.928374 0.630320 0.420036 Si\n0.369681 0.071626 0.079964 Si\n0.227716 0.436809 0.661532 N\n0.983786 0.890203 0.369711 N\n0.109797 0.016214 0.130288 N\n0.016214 0.109797 0.630288 N\n0.890203 0.983786 0.869711 N\n0.197479 0.377006 0.446469 N\n0.622994 0.802522 0.053531 N\n0.802522 0.622994 0.553531 N\n0.377006 0.197479 0.946468 N\n0.772284 0.563192 0.338468 N\n0.436809 0.227716 0.161532 N\n0.563192 0.772284 0.838468 N\n",
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"formula_full": "Ba6 Ca4 Si4 N12",
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{
"id": "jvasp-46751",
"created_at": "2022-09-04T14:38:01.572186Z",
"updated_at": "2022-09-04T14:38:01.572208Z",
"structure_string": "Li6 Cr1 Fe1 P2 C2 O14\n1.0\n0.000000 4.945344 0.075402\n6.332663 0.000000 0.000000\n0.000000 -0.816921 -8.581772\nLi Cr Fe P C O\n6 1 1 2 2 14\ndirect\n0.802176 0.500000 0.887916 Li\n0.275945 0.259978 0.729502 Li\n0.275945 0.740022 0.729502 Li\n0.721501 0.770527 0.269887 Li\n0.721501 0.229473 0.269887 Li\n0.195184 0.000000 0.104830 Li\n0.197431 0.500000 0.331562 Cr\n0.791424 0.000000 0.667384 Fe\n0.269870 0.000000 0.409073 P\n0.740570 0.500000 0.592436 P\n0.666656 0.000000 0.961767 C\n0.324399 0.500000 0.038935 C\n0.489454 0.500000 0.170480 O\n0.153874 0.811471 0.304988 O\n0.153874 0.188528 0.304988 O\n0.834674 0.500000 0.427705 O\n0.586510 0.000000 0.422786 O\n0.426060 0.500000 0.579678 O\n0.919222 0.000000 0.939939 O\n0.856519 0.689427 0.694321 O\n0.856519 0.310572 0.694321 O\n0.486626 0.000000 0.838611 O\n0.420016 0.500000 0.905505 O\n0.589131 0.000000 0.101037 O\n0.176206 0.000000 0.571786 O\n0.068707 0.500000 0.051170 O\n",
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"formula_full": "Li6 Cr1 Fe1 P2 C2 O14",
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{
"id": "jvasp-46406",
"created_at": "2022-09-04T14:38:03.024781Z",
"updated_at": "2022-09-04T14:38:03.024798Z",
"structure_string": "Li8 Mn2 B4 O12\n1.0\n3.291963 0.000000 0.000000\n0.000000 7.936631 -0.000000\n0.000000 0.000000 9.293771\nLi Mn B O\n8 2 4 12\ndirect\n0.499999 0.832066 0.944944 Li\n0.000000 0.994747 0.797470 Li\n0.499999 0.494747 0.702530 Li\n0.000000 0.332066 0.555056 Li\n0.000000 0.667934 0.444944 Li\n0.499999 0.505253 0.297470 Li\n0.000000 0.005253 0.202530 Li\n0.499999 0.167934 0.055056 Li\n0.000000 0.500000 0.000000 Mn\n0.499999 0.000000 0.500000 Mn\n0.499999 0.765224 0.202128 B\n0.000000 0.265224 0.297872 B\n0.499999 0.234776 0.797872 B\n0.000000 0.734776 0.702128 B\n0.000000 0.247035 0.149428 O\n0.499999 0.380987 0.884991 O\n0.000000 0.752965 0.850571 O\n0.499999 0.079932 0.862563 O\n0.000000 0.579932 0.637437 O\n0.499999 0.252965 0.649428 O\n0.000000 0.880987 0.615009 O\n0.000000 0.119013 0.384991 O\n0.499999 0.747034 0.350572 O\n0.000000 0.420068 0.362563 O\n0.499999 0.920068 0.137437 O\n0.499999 0.619013 0.115009 O\n",
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{
"id": "jvasp-39018",
"created_at": "2022-09-04T14:37:55.971903Z",
"updated_at": "2022-09-04T14:37:55.971931Z",
"structure_string": "Zn6 P4 O16\n1.0\n0.000000 4.930331 0.039510\n9.314353 0.000000 0.000000\n0.000000 -4.899345 -6.524862\nZn P O\n6 4 16\ndirect\n0.832547 0.370621 0.840851 Zn\n0.167451 0.870621 0.659149 Zn\n0.167452 0.629379 0.159149 Zn\n0.832548 0.129379 0.340851 Zn\n0.000000 0.000000 0.000000 Zn\n-0.000001 0.500000 0.500000 Zn\n0.661641 0.816286 0.160649 P\n0.338358 0.316287 0.339351 P\n0.661641 0.683713 0.660649 P\n0.338357 0.183713 0.839351 P\n0.941221 0.678134 0.626899 O\n0.680680 0.120972 0.031668 O\n0.319319 0.620972 0.468331 O\n0.941222 0.821865 0.126899 O\n0.058777 0.321865 0.373101 O\n0.058776 0.178135 0.873101 O\n0.779769 0.912671 0.348248 O\n0.395209 0.159791 0.304556 O\n0.220230 0.087328 0.651752 O\n0.779768 0.587328 0.848248 O\n0.604790 0.659791 0.195444 O\n0.680679 0.379027 0.531668 O\n0.395209 0.340209 0.804556 O\n0.604789 0.840209 0.695444 O\n0.220230 0.412671 0.151752 O\n0.319319 0.879027 0.968331 O\n",
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"formula_full": "Zn6 P4 O16",
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{
"id": "jvasp-38877",
"created_at": "2022-09-04T14:37:54.669996Z",
"updated_at": "2022-09-04T14:37:54.670021Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n-0.000001 5.068541 0.000021\n6.426169 0.000000 -0.039771\n-3.136918 -2.534306 -8.713843\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.686651 0.737192 0.000525 Na\n0.686131 0.262811 0.999480 Na\n0.122652 0.457368 0.912833 H\n0.014062 0.109570 0.667371 H\n0.573962 0.538515 0.637977 H\n0.906086 0.667362 0.530178 H\n0.539198 0.883237 0.513147 H\n0.204230 0.953460 0.911093 H\n0.375924 0.332640 0.469826 H\n0.935979 0.461488 0.362030 H\n0.346675 0.890427 0.332622 H\n0.293137 0.046533 0.088905 H\n0.209828 0.542641 0.087163 H\n0.026065 0.116759 0.486850 H\n0.639374 0.668535 0.325498 C\n0.313894 0.331459 0.674503 C\n0.105669 0.169810 0.603339 N\n0.438250 0.400099 0.586477 N\n0.502306 0.830181 0.396657 N\n0.851755 0.599897 0.413527 N\n0.025712 0.107791 0.235887 Cl\n0.789815 0.892220 0.764113 Cl\n0.572750 0.584318 0.180233 O\n0.370002 -0.000004 -0.000000 O\n0.040024 0.500008 -0.000000 O\n0.392531 0.415678 0.819767 O\n",
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"formula_full": "Na2 H12 C2 N4 Cl2 O4",
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{
"id": "jvasp-40242",
"created_at": "2022-09-04T14:37:54.596586Z",
"updated_at": "2022-09-04T14:37:54.596613Z",
"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n0.000000 6.454022 -0.002285\n6.022929 0.000000 0.000000\n0.000000 -2.459622 -10.571489\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.000000 0.835713 0.250000 Rb\n0.000000 0.164287 0.750000 Rb\n0.500000 0.441026 0.250000 Zn\n0.500000 0.558974 0.750000 Zn\n0.072495 0.343043 0.090406 H\n0.927505 0.343043 0.409593 H\n0.072495 0.656957 0.590406 H\n0.927505 0.656957 0.909593 H\n0.704087 0.306842 0.011601 Se\n0.295912 0.306842 0.488398 Se\n0.704088 0.693158 0.511601 Se\n0.295912 0.693158 0.988398 Se\n0.500000 0.944169 0.750000 Cl\n0.500000 0.055831 0.250000 Cl\n0.969329 0.212300 0.076777 O\n0.683105 0.516880 0.114288 O\n0.243201 0.548217 0.116163 O\n0.756799 0.548217 0.383837 O\n0.316895 0.516880 0.385712 O\n0.030671 0.212300 0.423222 O\n0.969329 0.787700 0.576777 O\n0.683105 0.483120 0.614288 O\n0.243201 0.451783 0.616163 O\n0.756799 0.451783 0.883837 O\n0.316895 0.483120 0.885712 O\n0.030671 0.787700 0.923222 O\n",
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"elements": [
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"formula_full": "Rb2 Zn2 H4 Se4 Cl2 O12",
"formula_reduced": "RbZnH2Se2ClO6",
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{
"id": "jvasp-26460",
"created_at": "2022-09-04T14:37:54.458638Z",
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"structure_string": "Na4 Al4 B4 O14\n1.0\n2.431246 -4.211043 0.000000\n2.431246 4.211043 0.000000\n0.000000 -0.000000 15.269559\nNa Al B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.250000 Na\n0.333334 0.666668 0.363534 Al\n0.666668 0.333334 0.863534 Al\n0.333334 0.666668 0.136466 Al\n0.666668 0.333334 0.636466 Al\n0.666668 0.333334 0.398683 B\n0.333334 0.666668 0.898683 B\n0.666668 0.333334 0.101317 B\n0.333334 0.666668 0.601318 B\n0.040204 0.647065 0.898465 O\n0.606862 0.647065 0.601535 O\n0.393139 0.040204 0.101535 O\n0.647065 0.040204 0.398465 O\n0.352936 0.393140 0.898465 O\n0.606862 0.959798 0.898465 O\n0.959797 0.352937 0.101535 O\n0.040204 0.393139 0.601535 O\n0.352937 0.959797 0.601535 O\n0.959798 0.606862 0.398465 O\n0.393140 0.352936 0.398465 O\n0.666668 0.333334 0.750000 O\n0.647065 0.606862 0.101535 O\n0.333334 0.666668 0.250000 O\n",
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"elements": [
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],
"chemical_system": "Al-B-Na-O",
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"formula_full": "Na4 Al4 B4 O14",
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{
"id": "jvasp-45229",
"created_at": "2022-09-04T14:38:02.866248Z",
"updated_at": "2022-09-04T14:38:02.866260Z",
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}