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{
"id": "jvasp-117222",
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"structure_string": "Cr8 Co3 Ni1 S16\n1.0\n6.887475 -0.000000 0.000000\n-3.443738 5.616626 2.007859\n-0.000000 -0.042118 11.930733\nCr Co Ni S\n8 3 1 16\ndirect\n0.999636 0.499272 0.001093 Cr\n0.500173 0.500347 0.499481 Cr\n0.750770 0.001538 0.249208 Cr\n0.249904 -0.000192 0.750595 Cr\n0.750770 0.500023 0.249208 Cr\n0.249904 0.499501 0.750595 Cr\n0.249254 0.500023 0.249208 Cr\n0.749598 0.499501 0.750595 Cr\n0.687455 0.874911 0.937634 Co\n0.187528 0.875055 0.437417 Co\n0.812493 0.124985 0.562523 Co\n0.312490 0.124980 0.062531 Ni\n0.883097 0.744460 0.872443 S\n0.383233 0.744697 0.372069 S\n0.883097 0.266192 0.872443 S\n0.383233 0.266467 0.372069 S\n0.122321 0.744643 0.633037 S\n0.622211 0.744422 0.133368 S\n0.139316 0.255716 0.627885 S\n0.377780 0.255561 0.866659 S\n0.616399 0.255716 0.627885 S\n0.116698 0.255587 0.127716 S\n0.616399 0.732799 0.627885 S\n0.116698 0.733394 0.127716 S\n0.861464 0.744697 0.372069 S\n0.877832 0.255663 0.366506 S\n0.638890 0.255587 0.127716 S\n0.361364 0.744460 0.872443 S\n",
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"structure_string": "Mn2 Ni2 P4 O14\n1.0\n4.511735 -0.007215 -0.002897\n-1.448005 6.391627 0.007667\n0.005433 -0.008442 8.371133\nMn Ni P O\n2 2 4 14\ndirect\n0.538246 0.713491 0.700030 Mn\n0.538242 0.213495 0.200032 Mn\n0.538408 0.713461 0.321490 Ni\n0.538407 0.213459 0.821492 Ni\n0.129488 0.497262 0.998228 P\n0.129489 0.997266 0.498229 P\n0.947163 0.929642 0.998213 P\n0.947163 0.429642 0.498213 P\n0.253187 0.589107 0.506732 O\n0.253191 0.089103 0.006732 O\n0.753810 0.957654 0.851088 O\n0.753808 0.457656 0.351089 O\n0.322912 0.969298 0.351124 O\n0.322912 0.469296 0.851122 O\n0.303960 0.508226 0.154784 O\n0.772661 0.418685 0.654758 O\n0.303962 0.008230 0.654784 O\n0.823511 0.337753 0.006748 O\n0.038250 0.213427 0.456800 O\n0.038250 0.713424 0.956800 O\n0.772661 0.918684 0.154758 O\n0.823512 0.837756 0.506748 O\n",
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},
{
"id": "jvasp-103065",
"created_at": "2022-09-04T14:36:41.180931Z",
"updated_at": "2022-09-04T14:36:41.180950Z",
"structure_string": "Na1 Bi3 I2 O4\n1.0\n7.253101 0.030085 0.000000\n-5.022961 5.232422 0.000000\n0.000000 0.000000 5.703589\nNa Bi I O\n1 3 2 4\ndirect\n0.335929 0.664070 0.500000 Na\n0.834344 0.165655 0.000000 Bi\n0.168050 0.831949 0.000000 Bi\n0.666835 0.333164 0.500000 Bi\n0.495736 0.504263 0.000000 I\n0.004845 0.995154 0.500000 I\n0.506993 0.009863 0.757536 O\n0.990135 0.493006 0.242465 O\n0.990135 0.493006 0.757536 O\n0.506993 0.009863 0.242465 O\n",
"nsites": 10,
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"elements": [
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"volume": 217.32043534441897,
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 38
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{
"id": "jvasp-2550",
"created_at": "2022-09-04T14:36:45.462221Z",
"updated_at": "2022-09-04T14:36:45.462235Z",
"structure_string": "Ba1 Ag2 Ge1 S4\n1.0\n5.768199 -0.017305 -2.590130\n-3.347802 5.240943 -1.142775\n-0.011053 0.017305 6.323035\nBa Ag Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.250000 0.750001 Ag\n0.500000 0.750000 0.250001 Ag\n0.000000 0.499999 0.500001 Ge\n0.619157 0.152433 0.152433 S\n0.000000 0.847566 0.466725 S\n0.000000 0.466723 0.847568 S\n0.380844 0.533275 0.533277 S\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.041907203218873985,
"volume": 190.8979694544969,
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{
"id": "jvasp-103115",
"created_at": "2022-09-04T14:36:45.458534Z",
"updated_at": "2022-09-04T14:36:45.458569Z",
"structure_string": "Cd1 Ag2 Sn1 Se4\n1.0\n4.291149 0.000000 0.000000\n0.000000 7.098830 -0.028998\n0.000000 -0.034872 7.521500\nCd Ag Sn Se\n1 2 1 4\ndirect\n0.000000 0.107648 0.825184 Cd\n0.500000 0.131278 0.325699 Ag\n0.500000 0.646881 0.692032 Ag\n0.000000 0.631370 0.158730 Sn\n0.500000 0.505344 0.341571 Se\n0.000000 0.494033 0.841074 Se\n0.500000 0.009420 0.651542 Se\n0.000000 0.994427 0.164165 Se\n",
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],
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"density_atomic": 0.034916715285409725,
"volume": 229.11662608031386,
"volume_molar": 17.247157158899217,
"formula_full": "Cd1 Ag2 Sn1 Se4",
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"spacegroup": 6
},
{
"id": "jvasp-7799",
"created_at": "2022-09-04T14:36:47.495167Z",
"updated_at": "2022-09-04T14:36:47.495188Z",
"structure_string": "Ba2 Zn3 As2 O2\n1.0\n4.126963 0.000000 -0.863163\n-0.180532 4.123012 -0.863163\n0.023394 0.024441 10.409372\nBa Zn As O\n2 3 2 2\ndirect\n0.589329 0.589329 0.178658 Ba\n0.410670 0.410671 0.821342 Ba\n0.000000 0.000000 0.000000 Zn\n0.749999 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.173885 0.173885 0.347770 As\n0.826114 0.826114 0.652230 As\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
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],
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"density": 6.1133824012201705,
"density_atomic": 0.0507628571650143,
"volume": 177.29498500732123,
"volume_molar": 11.863281730624202,
"formula_full": "Ba2 Zn3 As2 O2",
"formula_reduced": "Ba2Zn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
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},
{
"id": "jvasp-104533",
"created_at": "2022-09-04T14:36:45.423314Z",
"updated_at": "2022-09-04T14:36:45.423340Z",
"structure_string": "Rb2 Sc1 In1 Br6\n1.0\n6.998461 -0.000000 4.040563\n2.332820 6.598212 4.040563\n-0.000000 -0.000000 8.081127\nRb Sc In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.768597 0.231403 0.231403 Br\n0.231403 0.231403 0.768597 Br\n0.231403 0.768597 0.768597 Br\n0.231403 0.768597 0.231403 Br\n0.768597 0.231403 0.768597 Br\n0.768597 0.768597 0.231403 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.604997359555721,
"density_atomic": 0.026797807058468324,
"volume": 373.16486301217395,
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"formula_full": "Rb2 Sc1 In1 Br6",
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{
"id": "jvasp-28966",
"created_at": "2022-09-04T14:36:45.367088Z",
"updated_at": "2022-09-04T14:36:45.367118Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n3.291708 0.000000 -0.000000\n-1.645854 2.850700 -0.000013\n-0.000000 -0.000182 35.048610\nMo W Se S\n1 3 6 2\ndirect\n0.666662 0.333324 0.279420 Mo\n0.333340 0.666676 0.096663 W\n0.333317 0.666633 0.468634 W\n0.666684 0.333367 0.658207 W\n0.333323 0.666644 0.327517 Se\n0.333354 0.666707 0.706537 Se\n0.666643 0.333284 0.420247 Se\n0.666658 0.333314 0.517013 Se\n0.333337 0.666674 0.231324 Se\n0.333350 0.666700 0.609818 Se\n0.666659 0.333317 0.052688 S\n0.666683 0.333364 0.140681 S\n",
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],
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"volume": 328.88466013391786,
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"formula_full": "Mo1 W3 Se6 S2",
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},
{
"id": "jvasp-101952",
"created_at": "2022-09-04T14:36:47.479361Z",
"updated_at": "2022-09-04T14:36:47.479370Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n4.063340 -0.115967 -0.278640\n-0.996942 4.200739 -0.387402\n-0.030213 -0.013224 8.234216\nCd H C O\n1 6 5 4\ndirect\n0.791678 0.342719 0.244145 Cd\n0.451789 0.748284 0.552066 H\n0.499068 0.118989 0.670422 H\n0.864760 0.549783 0.630671 H\n-0.000784 0.381169 0.879584 H\n0.909473 0.902369 0.763250 H\n0.403910 0.482686 0.807545 H\n0.153567 0.024710 0.453976 C\n0.311302 0.914167 0.601911 C\n0.051815 0.740718 0.710319 C\n0.197546 0.582941 0.848475 C\n0.341368 0.792585 0.007947 C\n0.864349 0.863757 0.382844 O\n0.305685 0.288653 0.401567 O\n0.557073 0.064413 0.002620 O\n0.256676 0.687686 0.142164 O\n",
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"formula_full": "Cd1 H6 C5 O4",
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"spacegroup": 1
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{
"id": "jvasp-101866",
"created_at": "2022-09-04T14:36:47.572921Z",
"updated_at": "2022-09-04T14:36:47.572950Z",
"structure_string": "H10 C16 N2 O4\n1.0\n4.012079 0.069107 0.197043\n1.677582 6.920680 1.567909\n0.395676 0.012248 11.201258\nH C N O\n10 16 2 4\ndirect\n0.190618 0.777453 0.043898 H\n0.620755 0.794175 0.308134 H\n0.337263 0.786959 0.688861 H\n0.130190 0.141051 0.643138 H\n0.691001 0.277217 0.544009 H\n0.387350 0.149949 0.259114 H\n0.888095 0.650218 0.759212 H\n0.836120 0.287102 0.188854 H\n0.629151 0.641179 0.143146 H\n0.121395 0.294440 0.808232 H\n0.221516 0.169644 0.445707 C\n0.505787 0.553947 0.539572 C\n0.478915 0.765812 0.501221 C\n0.351259 0.867428 0.594940 C\n0.509199 0.869592 0.381155 C\n0.378576 0.071364 0.353842 C\n0.227219 0.066495 0.568250 C\n0.025664 0.379376 0.416824 C\n0.850529 0.367591 0.094956 C\n0.978646 0.266011 0.001254 C\n0.009464 0.369828 0.881230 C\n0.878897 0.571604 0.853918 C\n0.726542 0.566661 0.068269 C\n0.721341 0.669852 0.945744 C\n0.525515 0.879588 0.916822 C\n0.005506 0.054145 0.039543 C\n0.237058 0.905618 0.995487 N\n0.737330 0.405383 0.495548 N\n0.102311 0.506722 0.335407 O\n0.602283 0.006911 0.835415 O\n0.799404 0.999541 0.119933 O\n0.299722 0.499402 0.619996 O\n",
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"formula_full": "H10 C16 N2 O4",
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},
{
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"created_at": "2022-09-04T14:36:47.556148Z",
"updated_at": "2022-09-04T14:36:47.556166Z",
"structure_string": "Li6 Si2 Ni2 O10\n1.0\n4.964600 0.022366 -0.006667\n1.528357 5.300212 0.000742\n1.734559 0.987828 6.104321\nLi Si Ni O\n6 2 2 10\ndirect\n0.486925 0.252855 0.004562 Li\n0.301921 0.448544 0.404114 Li\n0.294758 0.950561 0.405343 Li\n0.705243 0.049440 0.594656 Li\n0.698080 0.551457 0.595885 Li\n0.513076 0.747146 0.995437 Li\n0.901854 0.845313 0.219773 Si\n0.098147 0.154688 0.780226 Si\n0.099815 0.651577 0.793485 Ni\n0.900186 0.348424 0.206514 Ni\n0.358146 0.340251 0.719162 O\n0.639382 0.129633 0.279962 O\n0.641855 0.659749 0.280837 O\n0.157024 0.052823 0.093264 O\n0.996263 0.761115 0.467894 O\n0.161423 0.568492 0.112344 O\n0.838578 0.431509 0.887655 O\n0.003738 0.238886 0.532105 O\n0.842977 0.947178 0.906735 O\n0.360619 0.870368 0.720037 O\n",
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"elements": [
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],
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"density_atomic": 0.12463808934027541,
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"formula_full": "Li6 Si2 Ni2 O10",
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"formula_anonymous": "ABC3D5",
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{
"id": "jvasp-107148",
"created_at": "2022-09-04T14:36:57.765736Z",
"updated_at": "2022-09-04T14:36:57.765765Z",
"structure_string": "Sr1 Cu2 Ge1 S4\n1.0\n5.391097 -0.051879 -2.765492\n-2.034150 4.992880 -2.765492\n0.035247 0.051879 6.058930\nSr Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Cu\n0.750001 0.250000 0.500001 Cu\n0.500000 0.500000 0.000000 Ge\n0.539458 0.135910 0.000000 S\n0.135910 0.539457 0.000000 S\n0.864090 0.864090 0.403548 S\n0.460543 0.460543 0.596453 S\n",
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"formula_full": "Sr1 Cu2 Ge1 S4",
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}
]
}