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{
"id": "jvasp-101763",
"created_at": "2022-09-04T14:36:40.603660Z",
"updated_at": "2022-09-04T14:36:40.603680Z",
"structure_string": "Ba2 Co1 W1 O6\n1.0\n5.012574 -0.000755 2.824980\n-3.359333 4.669346 0.102383\n0.060532 -0.084281 5.752203\nBa Co W O\n2 1 1 6\ndirect\n0.499999 0.750012 0.749986 Ba\n0.500000 0.249988 0.250013 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.500001 0.499999 W\n-0.000001 0.259479 0.740513 O\n-0.000033 0.259425 0.259454 O\n0.481036 0.740509 0.259471 O\n0.518963 0.259491 0.740529 O\n0.000034 0.740576 0.740544 O\n0.000002 0.740522 0.259485 O\n",
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{
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"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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"density_atomic": 0.10350983487927296,
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"formula_full": "H10 C16 N2 O4",
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"spacegroup": 1
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{
"id": "jvasp-101378",
"created_at": "2022-09-04T14:36:42.491687Z",
"updated_at": "2022-09-04T14:36:42.491728Z",
"structure_string": "K2 Ag1 Sb1 I6\n1.0\n7.288526 -0.000000 4.208032\n2.429509 6.871688 4.208032\n0.000000 0.000000 8.416065\nK Ag Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.747203 0.252798 0.252797 I\n0.252798 0.252798 0.747202 I\n0.252798 0.747202 0.747202 I\n0.252798 0.747202 0.252797 I\n0.747203 0.252798 0.747202 I\n0.747203 0.747202 0.252797 I\n",
"nsites": 10,
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"elements": [
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"I"
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"density_atomic": 0.023723992546860116,
"volume": 421.5142109932717,
"volume_molar": 25.38417910941822,
"formula_full": "K2 Ag1 Sb1 I6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-104954",
"created_at": "2022-09-04T14:36:42.494156Z",
"updated_at": "2022-09-04T14:36:42.494181Z",
"structure_string": "K2 Fe2 Se1 S3\n1.0\n5.111069 -0.073785 -0.980167\n-1.991559 5.555333 -2.901862\n0.053730 -0.008275 6.562568\nK Fe Se S\n2 2 1 3\ndirect\n0.237232 0.365193 0.645432 K\n0.751850 0.629828 0.345669 K\n0.250626 0.001792 0.008501 Fe\n0.755981 0.001303 0.007240 Fe\n0.407934 0.923183 0.685001 Se\n0.108872 0.302717 0.094521 S\n0.591716 0.077335 0.298196 S\n0.895789 0.698647 0.915440 S\n",
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"density_atomic": 0.04311823301814334,
"volume": 185.53635991144978,
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"formula_full": "K2 Fe2 Se1 S3",
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{
"id": "jvasp-105013",
"created_at": "2022-09-04T14:36:47.535427Z",
"updated_at": "2022-09-04T14:36:47.535442Z",
"structure_string": "Na2 Sc1 Ag1 F6\n1.0\n5.333065 -0.000000 3.079047\n1.777688 5.028062 3.079047\n-0.000000 -0.000000 6.158093\nNa Sc Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500001 Ag\n0.769668 0.230332 0.230333 F\n0.230332 0.230332 0.769668 F\n0.230332 0.769668 0.769668 F\n0.230332 0.769668 0.230332 F\n0.769668 0.230332 0.769669 F\n0.769668 0.769668 0.230333 F\n",
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],
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"density": 3.1454578045477457,
"density_atomic": 0.06055865980677722,
"volume": 165.12914968572147,
"volume_molar": 9.944309829865244,
"formula_full": "Na2 Sc1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-102259",
"created_at": "2022-09-04T14:36:43.467121Z",
"updated_at": "2022-09-04T14:36:43.467146Z",
"structure_string": "K2 Ag1 Ru1 F6\n1.0\n5.319744 -0.000000 3.071356\n1.773248 5.015503 3.071356\n-0.000000 -0.000000 6.142712\nK Ag Ru F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.500000 0.500000 0.500001 Ag\n0.000000 0.000000 0.000000 Ru\n0.231759 0.231759 0.768241 F\n0.231760 0.768240 0.768241 F\n0.768240 0.768240 0.231761 F\n0.231760 0.768240 0.231760 F\n0.768240 0.231759 0.768241 F\n0.768240 0.231759 0.231760 F\n",
"nsites": 10,
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"density": 4.064093425730381,
"density_atomic": 0.061014719365709846,
"volume": 163.8948782188447,
"volume_molar": 9.869980264769408,
"formula_full": "K2 Ag1 Ru1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"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",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.0507628571650143,
"volume": 177.29498500732123,
"volume_molar": 11.863281730624202,
"formula_full": "Ba2 Zn3 As2 O2",
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},
{
"id": "jvasp-59606",
"created_at": "2022-09-04T14:36:42.519936Z",
"updated_at": "2022-09-04T14:36:42.519960Z",
"structure_string": "Ba2 Yb1 Nb1 O6\n1.0\n5.225042 -0.000000 3.016679\n1.741681 4.926216 3.016679\n0.000000 0.000000 6.033359\nYb Ba Nb O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.749999 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nb\n0.236010 0.763990 0.763990 O\n0.236010 0.763990 0.236011 O\n0.763989 0.236011 0.763990 O\n0.236010 0.236011 0.763990 O\n0.763989 0.236011 0.236011 O\n0.763989 0.763990 0.236011 O\n",
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{
"id": "jvasp-103927",
"created_at": "2022-09-04T14:36:40.651475Z",
"updated_at": "2022-09-04T14:36:40.651498Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.400044 0.026141 -0.398942\n2.131328 4.367010 0.426338\n0.020921 -0.153837 11.878440\nZn H C O\n1 14 9 4\ndirect\n0.649149 0.067287 0.836342 Zn\n0.147701 0.786205 0.433168 H\n0.809626 0.211050 0.209186 H\n0.485058 0.141282 0.139670 H\n0.556545 0.272746 0.391769 H\n0.220833 0.203593 0.331574 H\n0.805963 0.734764 0.367136 H\n0.285547 0.321695 0.578636 H\n0.815366 0.332291 0.012046 H\n0.612440 0.694501 0.062566 H\n0.375666 0.731656 0.242509 H\n0.050261 0.652853 0.180387 H\n0.933196 0.833866 0.631210 H\n0.572660 0.856108 0.549064 H\n0.926264 0.294490 0.513821 H\n0.281153 0.575448 0.958434 C\n0.588207 0.485996 0.046151 C\n0.556824 0.325009 0.158508 C\n0.306239 0.543447 0.228879 C\n0.032473 0.456551 0.530102 C\n0.060435 0.610288 0.416735 C\n0.811303 0.692718 0.601785 C\n0.704378 0.569054 0.703904 C\n0.298440 0.387120 0.344578 C\n0.260961 0.381346 0.895287 O\n0.547634 0.749899 0.773836 O\n0.759578 0.288510 0.712426 O\n0.040877 0.844761 0.955911 O\n",
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"formula_full": "Zn1 H14 C9 O4",
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{
"id": "jvasp-100574",
"created_at": "2022-09-04T14:36:41.422740Z",
"updated_at": "2022-09-04T14:36:41.422753Z",
"structure_string": "K2 Tl1 Ga1 Cl6\n1.0\n6.525872 0.000000 3.767714\n2.175291 6.152652 3.767714\n0.000000 0.000000 7.535428\nK Tl Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.776480 0.223519 0.223519 Cl\n0.223519 0.223519 0.776481 Cl\n0.223519 0.776480 0.776480 Cl\n0.223519 0.776480 0.223519 Cl\n0.776480 0.223519 0.776480 Cl\n0.776480 0.776480 0.223519 Cl\n",
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],
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{
"id": "jvasp-103665",
"created_at": "2022-09-04T14:36:41.428283Z",
"updated_at": "2022-09-04T14:36:41.428299Z",
"structure_string": "Yb1 Mn2 Bi1 Sb1\n1.0\n4.359425 -0.000000 0.000000\n-2.179712 3.775373 0.000000\n-0.000000 -0.000000 7.729288\nYb Mn Bi Sb\n1 2 1 1\ndirect\n0.666667 0.333333 0.011181 Yb\n0.000000 0.000000 0.600351 Mn\n0.333334 0.666666 0.385585 Mn\n0.333334 0.666666 0.747463 Bi\n0.000000 0.000000 0.255420 Sb\n",
"nsites": 5,
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],
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"formula_full": "Yb1 Mn2 Bi1 Sb1",
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},
{
"id": "jvasp-102400",
"created_at": "2022-09-04T14:36:42.547567Z",
"updated_at": "2022-09-04T14:36:42.547586Z",
"structure_string": "Rb2 Tl1 Ag1 Cl6\n1.0\n6.444530 -0.000000 3.720751\n2.148177 6.075961 3.720751\n-0.000000 -0.000000 7.441502\nRb Tl Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.748594 0.251406 0.251406 Cl\n0.251407 0.251406 0.748593 Cl\n0.251407 0.748593 0.748593 Cl\n0.251407 0.748593 0.251406 Cl\n0.748594 0.251406 0.748593 Cl\n0.748594 0.748593 0.251406 Cl\n",
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],
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}
]
}