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{
"id": "jvasp-59065",
"created_at": "2022-09-04T14:38:32.520820Z",
"updated_at": "2022-09-04T14:38:32.520849Z",
"structure_string": "Nb6 Cl16\n1.0\n3.396725 -5.883299 0.000000\n3.396725 5.883299 0.000000\n0.000000 0.000000 12.281528\nNb Cl\n6 16\ndirect\n0.527892 0.055786 0.246310 Nb\n0.944213 0.472106 0.246310 Nb\n0.527892 0.472107 0.246310 Nb\n0.472106 0.944213 0.753691 Nb\n0.472107 0.527892 0.753691 Nb\n0.055786 0.527892 0.753691 Nb\n0.167869 0.832129 0.618668 Cl\n0.832129 0.664258 0.381332 Cl\n0.832129 0.167869 0.381332 Cl\n0.335741 0.167870 0.381332 Cl\n0.835831 0.671663 0.864347 Cl\n0.328336 0.164168 0.864347 Cl\n0.835831 0.164167 0.864347 Cl\n0.671663 0.835831 0.135653 Cl\n0.164167 0.835831 0.135653 Cl\n0.664258 0.832129 0.618668 Cl\n0.666666 0.333332 0.642839 Cl\n0.333332 0.666666 0.357161 Cl\n0.333332 0.666666 0.904666 Cl\n0.666666 0.333332 0.095334 Cl\n0.164168 0.328336 0.135653 Cl\n0.167870 0.335741 0.618668 Cl\n",
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{
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"structure_string": "Mg1 Si1 O3\n1.0\n3.525439 0.000000 -0.000000\n0.000000 3.525439 -0.000000\n0.000000 0.000000 3.525439\nMg Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "jvasp-5743",
"created_at": "2022-09-04T14:38:11.198292Z",
"updated_at": "2022-09-04T14:38:11.198319Z",
"structure_string": "Nb6 Cl16\n1.0\n3.396649 -5.883168 0.000000\n3.396649 5.883168 0.000000\n0.000000 0.000000 12.282825\nNb Cl\n6 16\ndirect\n0.527895 0.055791 0.746319 Nb\n0.944209 0.472105 0.746319 Nb\n0.527895 0.472105 0.746319 Nb\n0.472105 0.944209 0.253682 Nb\n0.472105 0.527895 0.253682 Nb\n0.055791 0.527895 0.253682 Nb\n0.167863 0.832137 0.118677 Cl\n0.832137 0.664274 0.881324 Cl\n0.832137 0.167863 0.881324 Cl\n0.335727 0.167863 0.881324 Cl\n0.835834 0.671668 0.364327 Cl\n0.328332 0.164166 0.364327 Cl\n0.835834 0.164166 0.364327 Cl\n0.671668 0.835834 0.635673 Cl\n0.164166 0.835834 0.635673 Cl\n0.664274 0.832137 0.118677 Cl\n0.666667 0.333333 0.142824 Cl\n0.333333 0.666667 0.857176 Cl\n0.333333 0.666667 0.404646 Cl\n0.666667 0.333333 0.595354 Cl\n0.164166 0.328332 0.635673 Cl\n0.167863 0.335727 0.118677 Cl\n",
"nsites": 22,
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"elements": [
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"formula_full": "Nb6 Cl16",
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"spacegroup": 164
},
{
"id": "jvasp-119937",
"created_at": "2022-09-04T14:38:54.291551Z",
"updated_at": "2022-09-04T14:38:54.291579Z",
"structure_string": "Ba1 C1 O1\n1.0\n4.486333 0.000000 0.000000\n-2.243167 3.885279 -0.000000\n0.000000 0.000000 4.140400\nBa C O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.000000 C\n0.666667 0.333333 0.000000 O\n",
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"volume": 72.16988558465175,
"volume_molar": 14.48724032079559,
"formula_full": "Ba1 C1 O1",
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},
{
"id": "jvasp-88488",
"created_at": "2022-09-04T14:36:04.791377Z",
"updated_at": "2022-09-04T14:36:04.791394Z",
"structure_string": "K2 V4 Cr2 O14\n1.0\n4.849462 0.000000 0.000000\n0.000000 6.765468 -1.375368\n0.000000 -0.016035 8.118572\nK V Cr O\n2 4 2 14\ndirect\n0.603843 0.750000 0.500000 K\n0.396156 0.250000 0.500000 K\n0.998314 0.877460 0.176700 V\n0.001685 0.122539 0.823299 V\n0.001685 0.377460 0.176701 V\n0.998314 0.622539 0.823299 V\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.326916 0.016249 0.788358 O\n0.673083 0.516249 0.788358 O\n0.290503 0.750000 -0.000000 O\n0.709496 0.250000 -0.000000 O\n0.838908 0.613988 0.115740 O\n0.161091 0.113988 0.115740 O\n0.838908 0.886012 0.884259 O\n0.132561 0.881412 0.361691 O\n0.867438 0.381411 0.361691 O\n0.132561 0.618588 0.638309 O\n0.867438 0.118588 0.638309 O\n0.673083 0.983750 0.211642 O\n0.326916 0.483750 0.211642 O\n0.161091 0.386012 0.884259 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "K2 V4 Cr2 O14",
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"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-5476",
"created_at": "2022-09-04T14:38:05.807344Z",
"updated_at": "2022-09-04T14:38:05.807368Z",
"structure_string": "Hf2 Fe2 Cl12\n1.0\n3.105876 -5.379535 0.000000\n3.105876 5.379535 0.000000\n0.000000 0.000000 11.680777\nHf Fe Cl\n2 2 12\ndirect\n0.333333 0.666668 0.750000 Hf\n0.666668 0.333333 0.250000 Hf\n0.000000 0.000000 0.750000 Fe\n0.000000 0.000000 0.250000 Fe\n0.665241 0.681864 0.870828 Cl\n0.016623 0.334760 0.870828 Cl\n0.318138 0.983378 0.870828 Cl\n0.016623 0.681864 0.629172 Cl\n0.334760 0.016623 0.370828 Cl\n0.681864 0.665241 0.370828 Cl\n0.983378 0.318138 0.370828 Cl\n0.681864 0.016623 0.129172 Cl\n0.983378 0.665241 0.129172 Cl\n0.334760 0.318138 0.129172 Cl\n0.665241 0.983378 0.629172 Cl\n0.318138 0.334760 0.629172 Cl\n",
"nsites": 16,
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"elements": [
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"density": 3.8037111357078257,
"density_atomic": 0.04099108405943453,
"volume": 390.32878410341607,
"volume_molar": 14.691343003440139,
"formula_full": "Hf2 Fe2 Cl12",
"formula_reduced": "HfFeCl6",
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{
"id": "jvasp-109341",
"created_at": "2022-09-04T14:38:01.526882Z",
"updated_at": "2022-09-04T14:38:01.526899Z",
"structure_string": "Y2 C2 Cl2\n1.0\n3.895475 0.016449 0.331775\n2.096853 3.283017 0.331775\n-0.002456 -0.001352 9.335094\nY C Cl\n2 2 2\ndirect\n0.855467 0.855471 0.159845 Y\n0.144529 0.144531 0.840156 Y\n0.573202 0.573204 0.041812 C\n0.426794 0.426798 0.958189 C\n0.823310 0.823315 0.657305 Cl\n0.176686 0.176687 0.342696 Cl\n",
"nsites": 6,
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"volume": 119.06717358785114,
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"formula_full": "Y2 C2 Cl2",
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"spacegroup": 12
},
{
"id": "jvasp-114556",
"created_at": "2022-09-04T14:38:42.285260Z",
"updated_at": "2022-09-04T14:38:42.285294Z",
"structure_string": "Ba2 Cl2\n1.0\n4.275398 -0.000000 -0.000000\n-0.000000 4.275398 0.000000\n-0.000000 -0.000000 8.253351\nBa Cl\n2 2\ndirect\n0.000000 0.000000 0.765417 Ba\n0.500000 0.500000 0.234582 Ba\n0.000000 0.000000 0.370022 Cl\n0.500000 0.500000 0.629978 Cl\n",
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"volume": 150.86323450485673,
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"spacegroup": 129
},
{
"id": "jvasp-114936",
"created_at": "2022-09-04T14:38:42.529870Z",
"updated_at": "2022-09-04T14:38:42.529901Z",
"structure_string": "Sr2 P1 F1\n1.0\n2.150804 1.241767 6.135699\n-2.150804 1.241767 6.135699\n0.000000 -2.483534 6.135699\nSr P F\n2 1 1\ndirect\n0.747239 0.747239 0.747233 Sr\n0.252763 0.252763 0.252761 Sr\n0.500001 0.500001 0.499997 P\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
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{
"id": "jvasp-109769",
"created_at": "2022-09-04T14:38:49.829022Z",
"updated_at": "2022-09-04T14:38:49.829049Z",
"structure_string": "Ce1 Y4 Mg5\n1.0\n3.769536 0.000000 0.000000\n0.000000 3.769536 0.000000\n-0.000000 -0.000000 18.967685\nCe Y Mg\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.201421 Y\n0.000000 0.000000 0.400979 Y\n0.000000 0.000000 0.599020 Y\n0.000000 0.000000 0.798580 Y\n0.500001 0.500001 0.103858 Mg\n0.500001 0.500001 0.301317 Mg\n0.500001 0.500001 0.500000 Mg\n0.500001 0.500001 0.698682 Mg\n0.500001 0.500001 0.896142 Mg\n",
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{
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"created_at": "2022-09-04T14:36:35.643356Z",
"updated_at": "2022-09-04T14:36:35.643384Z",
"structure_string": "Ga4 H12 O12\n1.0\n-3.749823 3.782483 3.749823\n3.782483 -3.749823 3.749823\n3.717163 3.717163 -3.717163\nGa H O\n4 12 12\ndirect\n0.500000 -0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.958478 0.698487 0.657977 H\n0.180818 0.545889 0.728335 H\n0.041522 0.301512 0.342022 H\n0.545889 0.365071 0.817553 H\n0.698487 0.740009 0.040511 H\n0.819181 0.454110 0.271664 H\n0.454110 0.634928 0.182447 H\n0.365071 0.819181 0.547517 H\n0.740009 0.041522 0.699499 H\n0.259990 0.958478 0.300501 H\n0.634928 0.180818 0.452482 H\n0.301512 0.259990 0.959489 H\n0.826189 0.322444 0.142667 O\n0.176245 0.310882 0.485280 O\n0.677556 0.503746 0.820222 O\n0.689119 0.865364 0.174399 O\n0.310882 0.134635 0.825600 O\n0.865364 0.176245 0.690964 O\n0.503746 0.826189 0.683523 O\n0.134635 0.823754 0.309035 O\n0.496254 0.173810 0.316477 O\n0.173810 0.677556 0.857333 O\n0.322444 0.496254 0.179777 O\n0.823754 0.689119 0.514719 O\n",
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"formula_full": "Ga4 H12 O12",
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},
{
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"created_at": "2022-09-04T14:38:36.414972Z",
"updated_at": "2022-09-04T14:38:36.414997Z",
"structure_string": "Rb2 Cr6 S10\n1.0\n3.486907 -0.000000 0.572238\n1.286639 9.253839 3.069704\n0.007636 -0.040586 10.863240\nRb Cr S\n2 6 10\ndirect\n0.253525 0.658227 0.834725 Rb\n0.746477 0.341773 0.165274 Rb\n0.980669 0.266612 0.772054 Cr\n0.835380 0.940613 0.388630 Cr\n0.500000 0.000000 0.000000 Cr\n0.019333 0.733388 0.227946 Cr\n0.164622 0.059387 0.611370 Cr\n0.500001 0.500000 0.500000 Cr\n0.593637 0.732406 0.080322 S\n0.255789 0.104521 0.383902 S\n0.926388 0.995341 0.151885 S\n0.918799 0.512497 0.649909 S\n0.406366 0.267594 0.919678 S\n0.073615 0.004659 0.848114 S\n0.425940 0.757469 0.390655 S\n0.744214 0.895479 0.616098 S\n0.574062 0.242531 0.609345 S\n0.081204 0.487502 0.350091 S\n",
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"volume": 350.89126882583633,
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"formula_full": "Rb2 Cr6 S10",
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"spacegroup": 12
}
]
}