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"results": [
{
"id": "jvasp-43453",
"created_at": "2022-09-04T14:37:10.237140Z",
"updated_at": "2022-09-04T14:37:10.237160Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.259435 0.000000 0.000000\n-0.000000 5.221685 0.000000\n0.000000 0.000000 7.796842\nLi Fe F\n4 4 12\ndirect\n0.979078 0.979312 0.250000 Li\n0.520923 0.479313 0.750000 Li\n0.479078 0.520686 0.250000 Li\n0.020923 0.020687 0.750000 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.168843 0.157543 0.076212 F\n0.331158 0.657543 0.923788 F\n0.331158 0.657543 0.576211 F\n0.384845 0.135791 0.750000 F\n0.615156 0.864209 0.250000 F\n0.831158 0.842456 0.923788 F\n0.668843 0.342456 0.076212 F\n0.831158 0.842456 0.576211 F\n0.168843 0.157543 0.423788 F\n0.884846 0.364209 0.750000 F\n0.668843 0.342456 0.423788 F\n0.115155 0.635790 0.250000 F\n",
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{
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"structure_string": "Ba2 Mg2 Pb2\n1.0\n5.012950 0.000000 0.000000\n0.000000 5.012950 -0.000000\n0.000000 0.000000 8.518245\nBa Mg Pb\n2 2 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.354506 Mg\n0.500000 0.000000 0.645494 Mg\n0.000000 0.500000 0.695194 Pb\n0.500000 0.000000 0.304806 Pb\n",
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"spacegroup": 129
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{
"id": "jvasp-90854",
"created_at": "2022-09-04T14:35:43.386296Z",
"updated_at": "2022-09-04T14:35:43.386320Z",
"structure_string": "K1 Cd4 As3\n1.0\n-2.266297 -3.925342 0.000000\n2.266297 -3.925342 0.000000\n-0.000000 -2.616894 12.031292\nK Cd As\n1 4 3\ndirect\n0.500000 0.500000 0.500000 K\n0.089762 0.089762 0.730713 Cd\n0.910237 0.910237 0.269287 Cd\n0.301042 0.301042 0.096873 Cd\n0.698957 0.698957 0.903127 Cd\n0.226460 0.226460 0.320621 As\n0.773540 0.773540 0.679379 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.03737260743468236,
"volume": 214.06052585391396,
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"formula_full": "K1 Cd4 As3",
"formula_reduced": "KCd4As3",
"formula_anonymous": "AB3C4",
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"spacegroup": 166
},
{
"id": "jvasp-45134",
"created_at": "2022-09-04T14:38:32.252513Z",
"updated_at": "2022-09-04T14:38:32.252538Z",
"structure_string": "Ni1 Te4 O12\n1.0\n5.073152 0.005250 -0.006708\n0.058704 5.593712 0.067287\n0.025822 0.774777 7.552419\nNi Te O\n1 4 12\ndirect\n0.992794 0.599741 0.291462 Ni\n0.003028 0.989330 0.982262 Te\n0.504004 0.465144 0.502363 Te\n0.016938 -0.003352 0.510972 Te\n0.492172 0.475204 0.985696 Te\n0.299714 0.780366 0.903746 O\n0.169553 0.611669 0.532563 O\n0.809628 0.660691 0.055926 O\n0.341142 0.450800 0.234591 O\n0.638442 0.492381 0.740976 O\n0.822533 0.306801 0.410208 O\n0.126855 0.930503 0.221423 O\n0.692658 0.172506 0.059848 O\n0.854573 0.003027 0.749000 O\n0.682193 0.750644 0.405542 O\n0.190718 0.289180 0.912260 O\n0.363041 0.143969 0.560465 O\n",
"nsites": 17,
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"elements": [
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"density_atomic": 0.07941901269387272,
"volume": 214.05453711100557,
"volume_molar": 7.582744428230113,
"formula_full": "Ni1 Te4 O12",
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"spacegroup": 1
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{
"id": "jvasp-29470",
"created_at": "2022-09-04T14:37:57.407503Z",
"updated_at": "2022-09-04T14:37:57.407523Z",
"structure_string": "Ag2 Pb2 Br2 O2\n1.0\n3.993220 0.000000 0.000000\n-0.000000 3.993220 0.000000\n-0.000000 -0.000000 13.423862\nAg Pb Br O\n2 2 2 2\ndirect\n0.250000 0.250000 0.405119 Ag\n0.750000 0.750000 0.594881 Ag\n0.750000 0.750000 0.090772 Pb\n0.250000 0.250000 0.909228 Pb\n0.750000 0.750000 0.380755 Br\n0.250000 0.250000 0.619245 Br\n0.750000 0.250000 0.000000 O\n0.250000 0.750000 0.000000 O\n",
"nsites": 8,
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"elements": [
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"formula_full": "Ag2 Pb2 Br2 O2",
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"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-57326",
"created_at": "2022-09-04T14:37:05.966914Z",
"updated_at": "2022-09-04T14:37:05.966945Z",
"structure_string": "Ni4 Ag6 O8\n1.0\n1.463165 -2.534276 -0.000000\n1.463165 2.534276 -0.000000\n0.000000 0.000000 28.859643\nNi Ag O\n4 6 8\ndirect\n0.666666 0.333331 0.143202 Ni\n0.666666 0.333331 0.356798 Ni\n0.333331 0.666666 0.856798 Ni\n0.333331 0.666666 0.643202 Ni\n0.333331 0.666666 0.250000 Ag\n0.666666 0.333331 0.750000 Ag\n0.666666 0.333331 0.539692 Ag\n0.333331 0.666666 0.039692 Ag\n0.666666 0.333331 0.960308 Ag\n0.333331 0.666666 0.460308 Ag\n0.666666 0.333331 0.676989 O\n0.666666 0.333331 0.823011 O\n0.000000 0.000000 0.108355 O\n0.000000 0.000000 0.608355 O\n0.000000 0.000000 0.891645 O\n0.000000 0.000000 0.391645 O\n0.333331 0.666666 0.323011 O\n0.333331 0.666666 0.176989 O\n",
"nsites": 18,
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"elements": [
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"density": 7.835971475693941,
"density_atomic": 0.08410161589827365,
"volume": 214.02680326347314,
"volume_molar": 7.160552975919237,
"formula_full": "Ni4 Ag6 O8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 194
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{
"id": "jvasp-42203",
"created_at": "2022-09-04T14:38:13.094055Z",
"updated_at": "2022-09-04T14:38:13.094088Z",
"structure_string": "V4 O8 F4\n1.0\n4.907991 0.000000 0.000000\n0.000000 5.115468 0.000000\n0.000000 0.000000 8.524639\nV O F\n4 8 4\ndirect\n0.131752 0.624011 0.126137 V\n0.368248 0.375989 0.626137 V\n0.631752 0.875989 0.873864 V\n0.868247 0.124011 0.373863 V\n0.063481 0.864815 0.257785 O\n0.922248 0.649692 0.973197 O\n0.577751 0.350308 0.473197 O\n0.436519 0.135186 0.757785 O\n0.563481 0.635186 0.742215 O\n0.422249 0.850309 0.026803 O\n0.077751 0.149692 0.526803 O\n0.936519 0.364815 0.242215 O\n0.099675 0.614028 0.616652 F\n0.400325 0.385972 0.116652 F\n0.599675 0.885973 0.383348 F\n0.900325 0.114028 0.883348 F\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.07475751490506004,
"volume": 214.0253059551211,
"volume_molar": 8.055565741648785,
"formula_full": "V4 O8 F4",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-100256",
"created_at": "2022-09-04T14:36:21.698398Z",
"updated_at": "2022-09-04T14:36:21.698425Z",
"structure_string": "Tm6 In2\n1.0\n6.739055 0.000000 0.000000\n-3.369527 5.836192 -0.000000\n0.000000 0.000000 5.441712\nTm In\n6 2\ndirect\n0.830208 0.169791 0.750000 Tm\n0.339583 0.169791 0.750000 Tm\n0.830208 0.660417 0.750000 Tm\n0.169791 0.830208 0.250000 Tm\n0.660416 0.830208 0.250000 Tm\n0.169791 0.339583 0.250000 Tm\n0.666666 0.333333 0.250000 In\n0.333332 0.666667 0.750000 In\n",
"nsites": 8,
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"elements": [
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"In"
],
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"density": 9.645847406736545,
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"volume": 214.02481237648647,
"volume_molar": 16.111094328297394,
"formula_full": "Tm6 In2",
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"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-42637",
"created_at": "2022-09-04T14:35:44.733135Z",
"updated_at": "2022-09-04T14:35:44.733162Z",
"structure_string": "Cr2 P4 O12\n1.0\n4.858941 4.434352 0.277583\n-4.858941 4.434352 -0.277583\n-1.310297 0.000000 4.891696\nCr P O\n2 4 12\ndirect\n0.891357 0.891357 0.750001 Cr\n0.108642 0.108642 0.250000 Cr\n0.378299 0.796135 0.772565 P\n0.203865 0.621700 0.272564 P\n0.796134 0.378300 0.727436 P\n0.621700 0.203865 0.227436 P\n0.408059 0.104430 0.215122 O\n0.647072 0.362747 0.447034 O\n0.895569 0.591940 0.715123 O\n0.637252 0.352927 0.947035 O\n0.362747 0.647072 0.052966 O\n0.591940 0.895570 0.784878 O\n0.352927 0.637252 0.552967 O\n0.933552 0.201678 0.790899 O\n0.066447 0.798322 0.209102 O\n0.201678 0.933553 0.709102 O\n0.104430 0.408059 0.284878 O\n0.798322 0.066447 0.290899 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.2577492068799443,
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"volume": 214.02114733615144,
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"formula_full": "Cr2 P4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-42689",
"created_at": "2022-09-04T14:37:07.777126Z",
"updated_at": "2022-09-04T14:37:07.777142Z",
"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.685520 0.000000 0.000000\n0.000000 5.744080 0.000000\n0.000000 0.000000 7.951426\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.089075 0.000000 0.448810 Li\n0.589075 0.500000 0.551190 Li\n0.027704 0.000000 0.977739 Mn\n0.527704 0.500000 0.022261 Mn\n0.593733 0.000000 0.236300 P\n0.093732 0.500000 0.763701 P\n0.066594 0.636419 0.212917 H\n0.566594 0.863581 0.787083 H\n0.566594 0.136419 0.787083 H\n0.066594 0.363581 0.212917 H\n0.222388 0.714935 0.860803 O\n0.264081 0.000000 0.222744 O\n0.687985 0.000000 0.420461 O\n0.695059 0.000000 0.785144 O\n0.722388 0.214935 0.139197 O\n0.222388 0.285065 0.860803 O\n0.195059 0.500000 0.214857 O\n0.187985 0.500000 0.579540 O\n0.764081 0.500000 0.777256 O\n0.722388 0.785065 0.139197 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Li2 Mn2 P2 H4 O10",
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{
"id": "jvasp-112077",
"created_at": "2022-09-04T14:38:42.435091Z",
"updated_at": "2022-09-04T14:38:42.435116Z",
"structure_string": "Sn1 H10 C6 O6\n1.0\n4.876555 -0.044580 1.051379\n0.176154 5.295751 0.871082\n0.153592 -0.258331 8.275980\nSn H C O\n1 10 6 6\ndirect\n0.603698 0.697685 0.697275 Sn\n0.880299 0.032965 0.043654 H\n0.007345 0.850924 0.202065 H\n0.607942 0.515328 0.170246 H\n0.268076 0.603824 0.269531 H\n0.199007 0.140305 0.401620 H\n0.503040 0.070118 0.252629 H\n0.970963 0.343850 0.196190 H\n0.774135 0.136153 0.658696 H\n0.634376 0.295430 0.890874 H\n0.262169 0.351684 0.032954 H\n0.065325 0.995820 0.093709 C\n0.439179 0.469242 0.279394 C\n0.330268 0.206033 0.279277 C\n0.277607 0.884845 0.960909 C\n0.522656 0.525503 0.432828 C\n0.156448 0.234250 0.146428 C\n0.332285 0.550725 0.566066 O\n0.756294 0.017889 0.579227 O\n0.765965 0.382548 0.796966 O\n0.535530 0.902777 0.947067 O\n0.198152 0.768625 0.853263 O\n0.768735 0.573386 0.435362 O\n",
"nsites": 23,
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"C",
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],
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"density_atomic": 0.10748631794041813,
"volume": 213.98072276277406,
"volume_molar": 5.6027044887128765,
"formula_full": "Sn1 H10 C6 O6",
"formula_reduced": "SnH10(CO)6",
"formula_anonymous": "AB6C6D10",
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"spacegroup": 1
},
{
"id": "jvasp-3792",
"created_at": "2022-09-04T14:36:20.755375Z",
"updated_at": "2022-09-04T14:36:20.755396Z",
"structure_string": "Ir2 Br6\n1.0\n6.083443 -0.000000 2.029656\n3.041722 5.557939 1.014828\n0.007808 -0.000000 6.331243\nIr Br\n2 6\ndirect\n0.833415 0.333169 0.000001 Ir\n0.166584 0.666831 0.000000 Ir\n0.572509 0.349133 0.767469 Br\n0.078358 0.349133 0.232532 Br\n0.776379 0.000000 0.234549 Br\n0.223621 0.000000 0.765451 Br\n0.921642 0.650868 0.767469 Br\n0.427490 0.650868 0.232532 Br\n",
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"formula_full": "Ir2 Br6",
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"spacegroup": 12
}
]
}