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{
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{
"id": "jvasp-35532",
"created_at": "2022-09-04T14:37:51.591537Z",
"updated_at": "2022-09-04T14:37:51.591560Z",
"structure_string": "Th2 Fe2 Si2 C1\n1.0\n0.000000 -3.988669 -0.000000\n4.227502 -1.994335 -3.499383\n4.283099 -1.994335 3.564185\nTh Fe Si C\n2 2 2 1\ndirect\n0.442297 0.816433 0.298969 Th\n0.557701 0.183566 0.701032 Th\n0.808174 0.308195 0.075456 Fe\n0.191824 0.691804 0.924545 Fe\n0.821978 0.625364 0.730678 Si\n0.178020 0.374635 0.269323 Si\n0.000000 0.000000 0.000000 C\n",
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{
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"updated_at": "2022-09-04T14:37:51.679025Z",
"structure_string": "Cu3 Te2 Br2 O6\n1.0\n5.522255 0.044775 1.377112\n1.890726 5.188687 1.377112\n-0.009539 -0.006735 8.152547\nCu Te Br O\n3 2 2 6\ndirect\n0.089788 0.089789 0.634678 Cu\n0.500001 0.500000 0.500000 Cu\n0.910213 0.910212 0.365322 Cu\n0.333376 0.333376 0.233631 Te\n0.666625 0.666625 0.766369 Te\n0.205520 0.205521 0.866680 Br\n0.794481 0.794480 0.133319 Br\n0.861571 0.861570 0.628894 O\n0.222264 0.611841 0.367706 O\n0.777737 0.388159 0.632293 O\n0.611841 0.222264 0.367706 O\n0.388160 0.777737 0.632293 O\n0.138430 0.138431 0.371106 O\n",
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{
"id": "jvasp-90584",
"created_at": "2022-09-04T14:37:51.752991Z",
"updated_at": "2022-09-04T14:37:51.753012Z",
"structure_string": "Mg4 Sb4\n1.0\n11.995066 0.000000 1.319001\n0.000000 4.103714 0.000000\n-1.909105 0.000000 3.938772\nMg Sb\n4 4\ndirect\n0.863623 0.499999 0.720076 Mg\n0.636377 0.000000 0.279923 Mg\n0.363623 0.000000 0.720077 Mg\n0.136377 0.499999 0.279923 Mg\n0.616774 0.499999 0.756351 Sb\n0.883226 0.000000 0.243648 Sb\n0.116774 0.000000 0.756351 Sb\n0.383226 0.499999 0.243649 Sb\n",
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"formula_full": "Mg4 Sb4",
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"formula_anonymous": "AB",
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"spacegroup": 12
},
{
"id": "jvasp-90173",
"created_at": "2022-09-04T14:37:52.146696Z",
"updated_at": "2022-09-04T14:37:52.146727Z",
"structure_string": "Mg1 Cl2 O6\n1.0\n0.079748 0.000000 3.525909\n-6.162937 3.812016 -0.169239\n-6.162937 -3.812016 -0.169239\nMg Cl O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.524821 0.133386 0.133386 Cl\n0.475178 0.866614 0.866614 Cl\n0.039198 0.354245 0.354245 O\n-0.039198 0.645755 0.645755 O\n0.922668 0.250732 0.539863 O\n0.922668 0.539863 0.250732 O\n0.077332 0.749269 0.460137 O\n0.077332 0.460137 0.749269 O\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.05435866663275679,
"volume": 165.56697501068868,
"volume_molar": 11.078529208019663,
"formula_full": "Mg1 Cl2 O6",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-42663",
"created_at": "2022-09-04T14:37:51.867597Z",
"updated_at": "2022-09-04T14:37:51.867613Z",
"structure_string": "Na4 Co2 O6\n1.0\n4.839236 0.213955 0.334775\n-0.268140 6.547863 -1.159431\n-0.248646 -4.002275 5.312580\nNa Co O\n4 2 6\ndirect\n0.756999 0.563720 0.405305 Na\n0.756978 0.905382 0.063787 Na\n0.243023 0.094619 -0.063786 Na\n0.243002 0.436281 0.594696 Na\n0.705248 0.200466 0.700443 Co\n0.294753 0.799535 0.299559 Co\n0.756218 0.114639 0.891500 O\n0.756176 0.391587 0.614663 O\n0.686311 0.814131 0.314124 O\n0.313689 0.185871 0.685878 O\n0.243824 0.608415 0.385338 O\n0.243782 0.885363 0.108502 O\n",
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{
"id": "jvasp-48387",
"created_at": "2022-09-04T14:37:52.110026Z",
"updated_at": "2022-09-04T14:37:52.110051Z",
"structure_string": "V6 O10 F2\n1.0\n-4.682216 4.682216 2.903463\n-0.083668 4.607325 -2.918049\n-4.607325 0.083668 -2.918049\nV O F\n6 10 2\ndirect\n0.818995 0.660535 0.660535 V\n0.666667 0.333334 0.333334 V\n0.348276 0.643842 0.643842 V\n0.166667 0.333333 0.333333 V\n0.514338 0.006133 0.006133 V\n0.985059 0.022827 0.022827 V\n0.002438 0.702486 0.297851 O\n0.330897 0.964181 0.368817 O\n0.666667 0.634766 0.031901 O\n0.002438 0.297851 0.702486 O\n0.367289 0.429301 0.429301 O\n0.966045 0.237367 0.237367 O\n0.633471 0.565577 0.565577 O\n0.330897 0.368817 0.964181 O\n0.666667 0.031901 0.634766 O\n0.699864 0.101090 0.101090 O\n0.298736 0.897887 0.897887 F\n0.034599 0.768781 0.768781 F\n",
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"elements": [
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"formula_full": "V6 O10 F2",
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{
"id": "jvasp-25109",
"created_at": "2022-09-04T14:37:53.425724Z",
"updated_at": "2022-09-04T14:37:53.425749Z",
"structure_string": "O2\n1.0\n-2.125488 -0.355666 -2.557641\n-2.125488 -0.355666 2.557641\n2.323805 3.496154 0.000000\nO\n2\ndirect\n0.011015 0.011015 0.154235 O\n0.988982 0.988982 0.845762 O\n",
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"density_atomic": 0.05919951823202419,
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"formula_full": "O2",
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{
"id": "jvasp-49920",
"created_at": "2022-09-04T14:37:53.513368Z",
"updated_at": "2022-09-04T14:37:53.513387Z",
"structure_string": "Li4 Nb2 S6\n1.0\n3.041334 5.392647 -0.016388\n-3.041334 5.392647 0.016388\n-2.072716 0.000000 6.094130\nLi Nb S\n4 2 6\ndirect\n0.844911 0.844911 0.500000 Li\n0.155089 0.155090 0.500000 Li\n0.500000 0.500001 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.320097 0.320097 0.000000 Nb\n0.679903 0.679903 -0.000000 Nb\n0.265291 0.734710 0.771718 S\n0.424113 0.917496 0.250038 S\n0.082505 0.575887 0.250038 S\n0.575887 0.082505 0.749962 S\n0.917495 0.424114 0.749962 S\n0.734709 0.265292 0.228282 S\n",
"nsites": 12,
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],
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"volume": 199.5313590125427,
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"formula_full": "Li4 Nb2 S6",
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{
"id": "jvasp-35442",
"created_at": "2022-09-04T14:37:52.921190Z",
"updated_at": "2022-09-04T14:37:52.921203Z",
"structure_string": "U2 W2 C3\n1.0\n0.000000 3.164954 0.000000\n0.210438 0.000000 5.573588\n5.515259 -1.582477 -1.709271\nU W C\n2 2 3\ndirect\n0.603281 0.335534 0.206564 U\n0.396717 0.664467 0.793436 U\n0.845872 0.131513 0.691749 W\n0.154126 0.868487 0.308252 W\n0.252085 0.261234 0.504173 C\n0.747913 0.738767 0.495827 C\n0.000000 0.000000 0.000000 C\n",
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"spacegroup": 12
},
{
"id": "jvasp-109817",
"created_at": "2022-09-04T14:37:53.156255Z",
"updated_at": "2022-09-04T14:37:53.156285Z",
"structure_string": "Nd2 Cr2 S4 O2\n1.0\n6.039188 -0.005630 0.019295\n4.910482 3.515534 0.019295\n0.013897 0.004455 7.921517\nNd Cr S O\n2 2 4 2\ndirect\n0.265484 0.265483 0.292413 Nd\n0.734518 0.734515 0.707586 Nd\n0.000001 -0.000001 0.500000 Cr\n0.500000 0.499999 -0.000001 Cr\n0.135580 0.135577 0.971090 S\n0.455772 0.455769 0.698788 S\n0.544231 0.544229 0.301211 S\n0.864423 0.864421 0.028909 S\n0.834644 0.834641 0.439509 O\n0.165358 0.165356 0.560491 O\n",
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"volume": 168.39945286442105,
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"formula_full": "Nd2 Cr2 S4 O2",
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"spacegroup": 12
},
{
"id": "jvasp-30324",
"created_at": "2022-09-04T14:37:53.258103Z",
"updated_at": "2022-09-04T14:37:53.258125Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n5.206096 2.753919 -0.077182\n-5.206096 2.753919 0.077182\n-1.643293 0.000000 4.553029\nMg Mn O\n2 3 8\ndirect\n0.267479 0.732521 0.336932 Mg\n0.732521 0.267479 0.663068 Mg\n0.000000 -0.000000 0.500000 Mn\n0.281115 0.281115 0.000000 Mn\n0.718886 0.718886 -0.000000 Mn\n0.099630 0.900370 0.913924 O\n0.122653 0.347144 0.597636 O\n0.652856 0.877348 0.597636 O\n0.380645 0.619355 0.065172 O\n0.619355 0.380645 0.934828 O\n0.347144 0.122652 0.402364 O\n0.877348 0.652856 0.402364 O\n0.900370 0.099630 0.086076 O\n",
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},
{
"id": "jvasp-58844",
"created_at": "2022-09-04T14:37:53.294334Z",
"updated_at": "2022-09-04T14:37:53.294355Z",
"structure_string": "Hg8 As4 Cl8\n1.0\n8.191866 -0.002150 0.920134\n3.903114 7.202247 0.920134\n-0.008533 -0.005080 8.970806\nHg As Cl\n8 4 8\ndirect\n0.219371 0.219371 0.518477 Hg\n0.723869 0.723869 0.956779 Hg\n0.276132 0.276132 0.043220 Hg\n0.229216 0.734781 0.756283 Hg\n0.265219 0.770784 0.243717 Hg\n0.770784 0.265219 0.243717 Hg\n0.734781 0.229216 0.756283 Hg\n0.780629 0.780629 0.481523 Hg\n0.556295 0.556296 0.091900 As\n0.443705 0.443705 0.908100 As\n0.957332 0.957333 0.389381 As\n0.042668 0.042668 0.610618 As\n0.607788 0.607789 0.521317 Cl\n0.392212 0.392212 0.478682 Cl\n0.109495 0.109494 0.984499 Cl\n0.890505 0.890506 0.015500 Cl\n0.994364 0.543333 0.739015 Cl\n0.456667 0.005636 0.260984 Cl\n0.005636 0.456667 0.260984 Cl\n0.543333 0.994364 0.739016 Cl\n",
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],
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}
]
}