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{
"id": "jvasp-101948",
"created_at": "2022-09-04T14:36:44.291045Z",
"updated_at": "2022-09-04T14:36:44.291061Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n4.068724 0.056177 0.508557\n0.898827 3.967315 0.537615\n0.031518 -0.025620 7.450774\nCd H C O\n1 4 4 4\ndirect\n0.301597 0.209757 0.716522 Cd\n0.527441 0.134148 0.338732 H\n0.958180 -0.007818 0.258456 H\n0.376639 0.982588 0.094039 H\n0.519517 0.552294 0.174610 H\n0.765245 0.652817 0.461849 C\n0.720843 0.913872 0.298110 C\n0.597308 0.789757 0.134844 C\n0.858580 0.745709 0.971205 C\n0.528384 0.684606 0.595574 O\n0.025665 0.411000 0.461223 O\n0.826893 0.982866 0.837610 O\n0.100383 0.485327 0.971773 O\n",
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{
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"updated_at": "2022-09-04T14:36:48.349714Z",
"structure_string": "Sm1 H3 C3 O6\n1.0\n5.632428 -0.001978 -2.688223\n-4.261174 3.683293 -2.688223\n-0.000737 -0.001978 6.241057\nSm H C O\n1 3 3 6\ndirect\n0.836498 0.836497 0.836499 Sm\n0.987569 0.471528 0.471529 H\n0.471528 0.471528 0.987570 H\n0.471528 0.987569 0.471529 H\n0.228316 0.688903 0.228316 C\n0.688903 0.228316 0.228316 C\n0.228316 0.228316 0.688904 C\n0.501129 0.247533 0.247534 O\n0.951926 0.554052 0.951927 O\n0.951926 0.951925 0.554054 O\n0.247533 0.501129 0.247534 O\n0.247533 0.247533 0.501129 O\n0.554053 0.951925 0.951927 O\n",
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"formula_full": "Sm1 H3 C3 O6",
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"formula_anonymous": "AB3C3D6",
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{
"id": "jvasp-101905",
"created_at": "2022-09-04T14:36:43.072043Z",
"updated_at": "2022-09-04T14:36:43.072061Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.379511 -0.260156 0.668462\n-0.295583 4.470626 0.644040\n0.974557 0.483211 8.154409\nZn H C O\n1 4 4 4\ndirect\n0.265212 0.017298 0.248396 Zn\n0.823935 -0.038086 0.654235 H\n0.304674 0.972278 0.723359 H\n0.680448 0.407811 0.823532 H\n0.157582 0.388458 0.867472 H\n0.463330 0.719847 0.533395 C\n0.522615 0.815168 0.691174 C\n0.440537 0.547412 0.847806 C\n0.386659 0.640124 0.018573 C\n0.650598 0.932679 0.379910 O\n0.228374 0.488153 0.542943 O\n0.420273 0.464461 0.152495 O\n0.306251 0.907512 0.024598 O\n",
"nsites": 13,
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],
"chemical_system": "C-H-O-Zn",
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"density_atomic": 0.1098425932015972,
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"formula_full": "Zn1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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{
"id": "jvasp-103943",
"created_at": "2022-09-04T14:36:48.479627Z",
"updated_at": "2022-09-04T14:36:48.479653Z",
"structure_string": "Zr1 H4 C4 O4\n1.0\n3.422021 -0.066534 -0.209332\n-1.153207 5.612814 -2.377224\n0.003983 -0.089259 6.886966\nZr H C O\n1 4 4 4\ndirect\n0.124095 0.151728 0.994168 Zr\n0.381659 0.649836 0.025227 H\n0.909167 0.479425 0.388860 H\n0.662141 0.252873 0.920191 H\n0.403820 0.658979 0.263068 H\n0.307910 0.224610 0.517233 C\n0.781825 0.291641 0.278146 C\n0.657465 0.855129 0.731536 C\n0.455783 0.179574 0.338365 C\n0.159031 0.234611 0.670879 O\n0.480899 0.739932 0.548296 O\n0.494303 0.854271 0.907945 O\n0.288295 0.559988 0.111503 O\n",
"nsites": 13,
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"elements": [
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"density_atomic": 0.09923032565146107,
"volume": 131.00833756871367,
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"formula_full": "Zr1 H4 C4 O4",
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{
"id": "jvasp-53450",
"created_at": "2022-09-04T14:36:48.083814Z",
"updated_at": "2022-09-04T14:36:48.083840Z",
"structure_string": "In4 Sn1 S8\n1.0\n6.608990 0.001191 3.817648\n2.204120 6.234193 3.817648\n0.000000 -0.000000 7.635295\nIn Sn S\n4 1 8\ndirect\n0.491578 0.489885 0.028650 In\n0.491578 0.489885 0.489886 In\n0.491578 0.028650 0.489886 In\n0.888868 0.870377 0.870378 In\n0.027774 0.490741 0.490742 Sn\n0.240572 0.256502 0.256503 S\n0.240572 0.256502 0.746423 S\n0.240572 0.746422 0.256503 S\n0.742671 0.252442 0.252443 S\n0.288831 0.737056 0.737057 S\n0.743469 0.276643 0.739945 S\n0.743469 0.739943 0.276644 S\n0.743469 0.739943 0.739945 S\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.405173230846986,
"density_atomic": 0.041326617864026575,
"volume": 314.5672370957813,
"volume_molar": 14.57206292519299,
"formula_full": "In4 Sn1 S8",
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},
{
"id": "jvasp-10818",
"created_at": "2022-09-04T14:36:43.479375Z",
"updated_at": "2022-09-04T14:36:43.479390Z",
"structure_string": "Mg1 Mn4 S8\n1.0\n6.878561 0.006076 0.004296\n3.444542 5.966120 0.000000\n3.444542 1.988707 5.624914\nMg Mn S\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500001 0.500000 Mn\n0.499999 0.000001 0.500000 Mn\n0.259321 0.256848 0.256848 S\n0.259320 0.256849 0.726984 S\n0.259321 0.726984 0.256848 S\n0.727599 0.257467 0.257467 S\n0.272400 0.742534 0.742533 S\n0.740678 0.743153 0.273016 S\n0.740678 0.273017 0.743152 S\n0.740678 0.743153 0.743152 S\n",
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],
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"density": 3.603686685270733,
"density_atomic": 0.056359902433984824,
"volume": 230.66044188467305,
"volume_molar": 10.685151144563852,
"formula_full": "Mg1 Mn4 S8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 166
},
{
"id": "jvasp-11308",
"created_at": "2022-09-04T14:36:43.244160Z",
"updated_at": "2022-09-04T14:36:43.244186Z",
"structure_string": "V3 Zn2 O8\n1.0\n4.825497 0.203734 -1.128976\n-0.846117 5.028783 -2.709006\n0.279310 -0.158764 5.772200\nV Zn O\n3 2 8\ndirect\n0.500000 -0.000002 -0.000001 V\n-0.000000 0.732424 -0.000000 V\n0.000000 0.267574 0.000000 V\n0.594812 0.713810 0.427619 Zn\n0.405188 0.286191 0.572381 Zn\n0.111638 0.391836 0.783671 O\n0.888361 0.608163 0.216327 O\n0.132908 0.901240 0.802480 O\n0.867092 0.098758 0.197518 O\n0.363646 0.347341 0.234572 O\n0.363646 0.887231 0.234572 O\n0.636354 0.112768 0.765427 O\n0.636353 0.652658 0.765426 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.09267844988556005,
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"formula_full": "V3 Zn2 O8",
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{
"id": "jvasp-10364",
"created_at": "2022-09-04T14:37:19.406635Z",
"updated_at": "2022-09-04T14:37:19.406662Z",
"structure_string": "Mg1 Bi4 O8\n1.0\n5.468383 -0.643389 2.989421\n1.473957 5.305150 2.989421\n-0.958140 -0.643389 6.158070\nMg Bi O\n1 4 8\ndirect\n0.500000 0.500001 0.499999 Mg\n0.500001 0.999999 0.500001 Bi\n0.999999 0.500000 0.500001 Bi\n0.500000 0.500000 -0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.735244 0.278028 0.735245 O\n0.264754 0.264755 0.721971 O\n0.264755 0.721972 0.264754 O\n0.721971 0.264755 0.264755 O\n0.257696 0.257697 0.257696 O\n0.742304 0.742303 0.742304 O\n0.278030 0.735245 0.735244 O\n0.735246 0.735245 0.278028 O\n",
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"density": 7.8436963915660485,
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"volume": 209.21015085824075,
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},
{
"id": "jvasp-10367",
"created_at": "2022-09-04T14:37:18.249878Z",
"updated_at": "2022-09-04T14:37:18.249898Z",
"structure_string": "Mg1 Sn4 O8\n1.0\n5.318788 -0.422818 3.288678\n1.621509 5.083207 3.288678\n-0.629664 -0.422818 6.221611\nMg Sn O\n1 4 8\ndirect\n0.500001 0.500001 0.499999 Mg\n0.500002 0.999999 0.500001 Sn\n1.000000 0.500000 0.500001 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.734286 0.304317 0.734284 O\n0.265715 0.265715 0.695683 O\n0.265715 0.695684 0.265714 O\n0.695683 0.265715 0.265715 O\n0.262196 0.262197 0.262196 O\n0.737805 0.737804 0.737804 O\n0.304319 0.734286 0.734284 O\n0.734286 0.734286 0.304317 O\n",
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"formula_full": "Mg1 Sn4 O8",
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{
"id": "jvasp-11559",
"created_at": "2022-09-04T14:37:19.543421Z",
"updated_at": "2022-09-04T14:37:19.543440Z",
"structure_string": "Mg2 Sn3 O8\n1.0\n5.294294 0.296991 -1.102283\n-0.906714 5.388935 -2.903020\n0.328428 -0.324082 5.890725\nMg Sn O\n2 3 8\ndirect\n0.576520 0.704607 0.409214 Mg\n0.423482 0.295395 0.590789 Mg\n0.500000 1.000000 0.000001 Sn\n0.000001 0.742208 1.000001 Sn\n0.000001 0.257792 1.000000 Sn\n0.135019 0.394026 0.788053 O\n0.864981 0.605974 0.211949 O\n0.136048 0.893794 0.787587 O\n0.863953 0.106207 0.212414 O\n0.362528 0.352722 0.250449 O\n0.362528 0.897728 0.250449 O\n0.637471 0.102273 0.749553 O\n0.637472 0.647279 0.749553 O\n",
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{
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"created_at": "2022-09-04T14:37:07.913530Z",
"updated_at": "2022-09-04T14:37:07.913556Z",
"structure_string": "Ba1 Ni4 O8\n1.0\n2.676148 -4.635225 -0.000000\n2.676148 4.635225 -0.000000\n-0.000000 0.000000 7.143555\nBa Ni O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.256507 Ni\n0.666667 0.333333 0.256507 Ni\n0.333333 0.666667 0.743492 Ni\n0.666667 0.333333 0.743492 Ni\n0.645714 0.645714 0.310596 O\n0.000000 0.354286 0.310596 O\n0.354286 0.000000 0.310596 O\n0.354287 0.354287 0.689403 O\n0.645713 0.000001 0.689403 O\n0.000001 0.645713 0.689403 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"formula_full": "Ba1 Ni4 O8",
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},
{
"id": "jvasp-11545",
"created_at": "2022-09-04T14:37:19.369600Z",
"updated_at": "2022-09-04T14:37:19.369629Z",
"structure_string": "Mg2 Ni3 O8\n1.0\n4.626816 0.069154 -1.316744\n-0.830080 4.933471 -2.657662\n0.041528 -0.161424 5.724891\nMg Ni O\n2 3 8\ndirect\n0.640281 0.718240 0.436480 Mg\n0.359719 0.281761 0.563521 Mg\n0.500000 0.999998 0.000000 Ni\n1.000000 0.745894 0.000001 Ni\n1.000000 0.254104 0.000001 Ni\n0.064617 0.390594 0.781189 O\n0.935384 0.609404 0.218812 O\n0.097986 0.896725 0.793449 O\n0.902015 0.103273 0.206551 O\n0.390035 0.339594 0.226652 O\n0.390035 0.887057 0.226652 O\n0.609967 0.112941 0.773349 O\n0.609967 0.660406 0.773349 O\n",
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"formula_full": "Mg2 Ni3 O8",
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"spacegroup": 12
}
]
}