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{
"id": "jvasp-98419",
"created_at": "2022-09-04T14:35:57.778700Z",
"updated_at": "2022-09-04T14:35:57.778710Z",
"structure_string": "Cu4 H4 I4 O16\n1.0\n11.072143 0.000000 0.000000\n0.000000 6.725067 0.000000\n0.000000 -0.000000 4.534660\nCu H I O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.493857 0.250000 0.912505 H\n-0.006143 0.250000 0.587495 H\n0.506143 0.750000 0.087495 H\n0.006143 0.750000 0.412505 H\n0.758335 0.750000 0.032751 I\n0.258335 0.750000 0.467249 I\n0.241665 0.250000 0.967249 I\n0.741665 0.250000 0.532751 I\n0.029944 0.250000 0.789757 O\n0.529944 0.250000 0.710243 O\n0.160610 0.047721 0.182477 O\n0.660610 0.452280 0.317523 O\n0.839390 0.547721 0.817523 O\n0.339390 0.952280 0.682477 O\n0.839390 0.952280 0.817523 O\n0.382509 0.250000 0.181134 O\n0.160610 0.452280 0.182477 O\n0.660610 0.047721 0.317523 O\n0.617491 0.750000 0.818866 O\n0.117491 0.750000 0.681134 O\n0.470056 0.750000 0.289757 O\n0.882509 0.250000 0.318866 O\n0.339390 0.547721 0.682477 O\n0.970056 0.750000 0.210243 O\n",
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{
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"structure_string": "Li2 Fe2 Sn2 O8\n1.0\n6.291579 0.000000 0.000000\n3.145788 5.144226 0.128103\n3.145788 1.835518 4.807321\nLi Fe Sn O\n2 2 2 8\ndirect\n0.126481 0.123520 0.123519 Li\n0.873520 0.876482 0.876480 Li\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500001 -0.000000 Fe\n0.000000 0.500001 0.500000 Sn\n0.500000 0.500001 0.500000 Sn\n0.280086 0.256516 0.256515 O\n0.268737 0.238830 0.723696 O\n0.268737 0.723697 0.238829 O\n0.706885 0.256516 0.256515 O\n0.293115 0.743486 0.743484 O\n0.731264 0.761172 0.276303 O\n0.731264 0.276304 0.761170 O\n0.719914 0.743486 0.743484 O\n",
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"spacegroup": 74
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{
"id": "jvasp-48189",
"created_at": "2022-09-04T14:35:57.120589Z",
"updated_at": "2022-09-04T14:35:57.120610Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n2.944516 -2.916476 4.162650\n-2.929076 2.931981 4.162650\n-2.929130 -2.941720 4.202485\nLi Ti V O\n2 2 2 8\ndirect\n0.500000 0.499999 0.500000 Li\n0.500000 0.499999 0.000000 Li\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000001 0.500000 0.500000 V\n0.500000 -0.000000 0.000000 V\n0.240634 0.759354 0.473055 O\n0.757491 0.775471 0.983528 O\n0.240645 0.759365 0.026946 O\n0.224527 0.242508 0.516473 O\n0.775472 0.757491 0.483528 O\n0.759354 0.240633 0.973055 O\n0.242508 0.224527 0.016473 O\n0.759366 0.240645 0.526946 O\n",
"nsites": 14,
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"density_atomic": 0.09748271779449305,
"volume": 143.61519987074962,
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"spacegroup": 74
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{
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"created_at": "2022-09-04T14:35:54.899527Z",
"updated_at": "2022-09-04T14:35:54.899555Z",
"structure_string": "Li2 Mn2 Sb2 O8\n1.0\n6.120307 -0.000000 -0.000000\n3.060154 5.478019 0.041145\n3.060154 1.864797 5.151011\nLi Mn Sb O\n2 2 2 8\ndirect\n0.147681 0.102319 0.102319 Li\n0.852318 0.897682 0.897680 Li\n-0.000001 0.500001 0.499999 Mn\n0.500000 0.500001 0.499999 Mn\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.275973 0.248777 0.248777 O\n0.277262 0.242510 0.702965 O\n0.277262 0.702966 0.242509 O\n0.726471 0.248777 0.248777 O\n0.273528 0.751223 0.751221 O\n0.722737 0.757491 0.297034 O\n0.722737 0.297035 0.757490 O\n0.724026 0.751223 0.751221 O\n",
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"density_atomic": 0.08128704491746554,
"volume": 172.22916658140105,
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},
{
"id": "jvasp-62267",
"created_at": "2022-09-04T14:35:54.677720Z",
"updated_at": "2022-09-04T14:35:54.677739Z",
"structure_string": "Tl4 Zn4 As4 O16\n1.0\n0.000000 9.023057 0.027936\n5.683180 0.000000 0.000000\n0.000000 -0.155789 -8.974342\nTl Zn As O\n4 4 4 16\ndirect\n0.997813 0.988821 0.183690 Tl\n0.002187 0.488821 0.816310 Tl\n0.502305 0.003831 0.326000 Tl\n0.497695 0.503831 0.673999 Tl\n0.178385 0.004755 0.598404 Zn\n0.821616 0.504755 0.401596 Zn\n0.671578 0.963409 0.925167 Zn\n0.328423 0.463409 0.074832 Zn\n0.690250 0.466485 0.065635 As\n0.309750 0.966485 0.934365 As\n0.186634 0.502415 0.399805 As\n0.813366 0.002415 0.600194 As\n0.779896 0.298866 0.571912 O\n0.220104 0.798866 0.428088 O\n0.788647 0.244168 0.981798 O\n0.211353 0.744168 0.018201 O\n0.676070 0.894449 0.712347 O\n0.323930 0.394449 0.287652 O\n0.198048 0.349752 0.566025 O\n0.982770 0.964140 0.688982 O\n0.787434 0.722966 0.038822 O\n0.212566 0.222966 0.961177 O\n0.520380 0.495038 0.974626 O\n0.479621 0.995038 0.025374 O\n0.668259 0.409205 0.252213 O\n0.017230 0.464140 0.311017 O\n0.801952 0.849752 0.433974 O\n0.331741 0.909205 0.747786 O\n",
"nsites": 28,
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],
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"formula_full": "Tl4 Zn4 As4 O16",
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"spacegroup": 4
},
{
"id": "jvasp-47623",
"created_at": "2022-09-04T14:35:45.279117Z",
"updated_at": "2022-09-04T14:35:45.279146Z",
"structure_string": "Li4 Fe4 Co4 O16\n1.0\n5.688591 -0.000000 -0.000000\n0.000000 5.688591 0.000000\n0.000000 0.000000 8.095630\nLi Fe Co O\n4 4 4 16\ndirect\n0.000000 0.241660 0.000000 Li\n0.000000 0.758340 0.500000 Li\n0.241660 0.000000 0.250000 Li\n0.758340 0.000000 0.750000 Li\n0.252259 0.252259 0.625000 Fe\n0.252259 0.747740 0.875000 Fe\n0.747740 0.252259 0.375000 Fe\n0.747740 0.747740 0.125000 Fe\n0.756826 0.500000 0.750000 Co\n0.500000 0.756826 0.500000 Co\n0.500000 0.243173 0.000000 Co\n0.243173 0.500000 0.250000 Co\n0.731819 0.984776 0.494781 O\n0.731819 0.015223 0.005219 O\n0.735621 0.487158 0.983689 O\n0.735621 0.512841 0.516311 O\n0.512841 0.735621 0.733689 O\n0.512841 0.264379 0.766311 O\n0.487158 0.735621 0.266311 O\n0.015223 0.731819 0.244781 O\n0.264379 0.512841 0.483689 O\n0.264379 0.487158 0.016311 O\n0.268181 0.984776 0.505219 O\n0.268181 0.015223 0.994781 O\n0.984776 0.268181 0.744781 O\n0.015223 0.268181 0.255219 O\n0.487158 0.264379 0.233689 O\n0.984776 0.731819 0.755219 O\n",
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"spacegroup": 95
},
{
"id": "jvasp-43616",
"created_at": "2022-09-04T14:35:47.529494Z",
"updated_at": "2022-09-04T14:35:47.529516Z",
"structure_string": "Li2 Fe2 Sb2 O8\n1.0\n5.980643 0.000000 0.000000\n2.990322 5.434105 -0.009380\n2.990322 1.802525 5.126451\nLi Fe Sb O\n2 2 2 8\ndirect\n0.141642 0.108358 0.108358 Li\n0.858357 0.891642 0.891642 Li\n-0.000000 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Sb\n0.499999 0.500000 0.000000 Sb\n0.262503 0.256116 0.256116 O\n0.273843 0.245360 0.706953 O\n0.273843 0.706953 0.245361 O\n0.725265 0.256116 0.256116 O\n0.274734 0.743884 0.743884 O\n0.726156 0.754640 0.293047 O\n0.726156 0.293047 0.754639 O\n0.737496 0.743884 0.743884 O\n",
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{
"id": "jvasp-86612",
"created_at": "2022-09-04T14:35:49.811470Z",
"updated_at": "2022-09-04T14:35:49.811490Z",
"structure_string": "K2 Eu2 Si2 S8\n1.0\n6.140350 0.000000 -1.971849\n0.000000 6.613007 0.000000\n-0.016881 0.000000 8.535073\nK Eu Si S\n2 2 2 8\ndirect\n0.772428 0.693716 0.065826 K\n0.227572 0.193716 0.934173 K\n0.270637 0.210634 0.448853 Eu\n0.729363 0.710634 0.551147 Eu\n0.282915 0.677881 0.681715 Si\n0.717086 0.177881 0.318284 Si\n0.914347 0.129307 0.567649 S\n0.087257 0.677758 0.839353 S\n0.477559 0.942542 0.272043 S\n0.518731 0.443733 0.288529 S\n0.085653 0.629308 0.432350 S\n0.481270 0.943733 0.711470 S\n0.912743 0.177758 0.160646 S\n0.522441 0.442541 0.727957 S\n",
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{
"id": "jvasp-106120",
"created_at": "2022-09-04T14:35:56.397281Z",
"updated_at": "2022-09-04T14:35:56.397310Z",
"structure_string": "Ca1 Nd1 Co1 O4\n1.0\n3.587189 0.016950 -5.536221\n-0.299399 3.574713 -5.536221\n-0.015516 -0.016950 6.596773\nCa Nd Co O\n1 1 1 4\ndirect\n0.639787 0.639786 -0.000000 Ca\n0.360073 0.360073 -0.000000 Nd\n0.011599 0.011599 -0.000000 Co\n0.831496 0.831495 -0.000000 O\n0.167655 0.167655 -0.000000 O\n0.994695 0.494695 0.499999 O\n0.494694 0.994694 0.499999 O\n",
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},
{
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"created_at": "2022-09-04T14:36:01.660938Z",
"updated_at": "2022-09-04T14:36:01.660966Z",
"structure_string": "Li2 Nb2 V2 O8\n1.0\n6.078838 0.000000 0.000000\n3.039419 5.217581 0.035598\n3.039419 1.772755 4.907317\nLi Nb V O\n2 2 2 8\ndirect\n0.122806 0.127194 0.127194 Li\n0.877195 0.872804 0.872807 Li\n0.000000 0.499999 0.500001 Nb\n0.500000 0.499999 0.500001 Nb\n0.500000 -0.000001 0.500000 V\n0.500000 0.500000 0.000000 V\n0.259570 0.260501 0.260502 O\n0.260248 0.249636 0.729868 O\n0.260248 0.729867 0.249638 O\n0.719428 0.260501 0.260502 O\n0.280573 0.739497 0.739499 O\n0.739753 0.750362 0.270133 O\n0.739753 0.270131 0.750363 O\n0.740431 0.739497 0.739499 O\n",
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],
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"volume_molar": 6.6785938035495676,
"formula_full": "Li2 Nb2 V2 O8",
"formula_reduced": "LiNbVO4",
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{
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"created_at": "2022-09-04T14:35:56.447810Z",
"updated_at": "2022-09-04T14:35:56.447824Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n5.025379 0.000000 0.000000\n0.000000 6.863496 0.000000\n0.000000 0.000000 9.475464\nLi Mn Si O\n4 4 4 16\ndirect\n0.752960 0.471025 0.190719 Li\n0.252960 0.971026 0.309280 Li\n0.752960 0.028975 0.690719 Li\n0.252960 0.528975 0.809280 Li\n0.812820 0.976911 0.115801 Mn\n0.312819 0.476911 0.384199 Mn\n0.812820 0.523090 0.615801 Mn\n0.312819 0.023089 0.884199 Mn\n0.738760 0.731360 0.910246 Si\n0.238760 0.231359 0.589754 Si\n0.738760 0.768641 0.410246 Si\n0.238760 0.268641 0.089754 Si\n0.872659 0.567249 0.809830 O\n0.867687 0.958996 0.902035 O\n0.367686 0.458996 0.597964 O\n0.372659 0.067249 0.690169 O\n0.921163 0.258725 0.627575 O\n0.788106 0.798046 0.580857 O\n0.288106 0.201955 0.419143 O\n0.921163 0.241275 0.127575 O\n0.872659 0.932752 0.309830 O\n0.867687 0.541005 0.402035 O\n0.367686 0.041005 0.097965 O\n0.372659 0.432752 0.190169 O\n0.421163 0.758726 0.872425 O\n0.788106 0.701955 0.080857 O\n0.421163 0.741275 0.372425 O\n0.288106 0.298046 0.919143 O\n",
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],
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"formula_full": "Li4 Mn4 Si4 O16",
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},
{
"id": "jvasp-107739",
"created_at": "2022-09-04T14:35:54.433091Z",
"updated_at": "2022-09-04T14:35:54.433117Z",
"structure_string": "Sr1 Y1 Co1 O4\n1.0\n3.568228 -0.019502 -5.512455\n-0.327701 3.553202 -5.512455\n0.017884 0.019502 6.566512\nSr Y Co O\n1 1 1 4\ndirect\n0.643352 0.643352 0.000001 Sr\n0.363264 0.363264 0.000001 Y\n0.007210 0.007210 0.000000 Co\n0.840752 0.840752 0.000002 O\n0.174090 0.174089 0.000000 O\n0.985668 0.485668 0.500001 O\n0.485668 0.985667 0.500000 O\n",
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],
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"formula_full": "Sr1 Y1 Co1 O4",
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"spacegroup": 107
}
]
}