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{
"id": "jvasp-101920",
"created_at": "2022-09-04T14:36:53.350117Z",
"updated_at": "2022-09-04T14:36:53.350127Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n3.920133 0.237120 0.450905\n1.440848 4.475336 0.343462\n-0.030247 0.003762 13.198553\nZn H C O\n1 14 9 4\ndirect\n0.817327 0.804785 0.826163 Zn\n0.639420 0.161092 0.394211 H\n0.820101 0.705494 0.122721 H\n0.225849 0.696502 0.168876 H\n0.578199 0.675876 0.314093 H\n0.004266 0.637427 0.354260 H\n0.067410 0.118967 0.433154 H\n0.335023 0.616973 0.503892 H\n0.170800 0.236837 0.022802 H\n0.582931 0.217104 0.068923 H\n0.888291 0.202989 0.210542 H\n0.312113 0.171155 0.250212 H\n0.430126 0.081859 0.576025 H\n0.848339 0.052177 0.616101 H\n0.763567 0.580451 0.542406 H\n0.358131 0.580351 0.961402 C\n0.311529 0.375022 0.050846 C\n0.089312 0.550371 0.144303 C\n0.041614 0.337983 0.233358 C\n0.608400 0.450638 0.517277 C\n0.797364 0.290713 0.418223 C\n0.577607 0.218861 0.601394 C\n0.375310 0.344627 0.702202 C\n0.847548 0.506364 0.330556 C\n0.089759 0.825917 0.941444 O\n0.423675 0.174597 0.782812 O\n0.142684 0.619277 0.702320 O\n0.665606 0.498280 0.908442 O\n",
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{
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"structure_string": "La2 Ga1 Ni1 O6\n1.0\n4.777341 0.002190 2.622395\n1.555964 4.517403 2.621588\n0.005132 0.003856 5.449107\nLa Ga Ni O\n2 1 1 6\ndirect\n0.249126 0.249121 0.249170 La\n0.750873 0.750879 0.750831 La\n0.499999 0.500000 0.500001 Ga\n-0.000000 -0.000000 0.000000 Ni\n0.812337 0.690061 0.247907 O\n0.690113 0.247728 0.812394 O\n0.247697 0.812424 0.690174 O\n0.309886 0.752273 0.187606 O\n0.752301 0.187576 0.309827 O\n0.187661 0.309939 0.752094 O\n",
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"formula_full": "La2 Ga1 Ni1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 148
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{
"id": "jvasp-29340",
"created_at": "2022-09-04T14:37:05.490295Z",
"updated_at": "2022-09-04T14:37:05.490312Z",
"structure_string": "Zn3 As2 H16 O16\n1.0\n4.589908 -0.980596 -1.472747\n-2.960169 9.073259 -0.933250\n-1.292261 1.353176 9.405137\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.622666 0.377334 Zn\n0.000000 0.377334 0.622666 Zn\n0.749517 0.688696 0.688696 As\n0.250484 0.311304 0.311304 As\n0.399614 0.794960 -0.006640 H\n0.600386 0.006639 0.205039 H\n0.988339 0.490455 0.183208 H\n0.011662 0.816792 0.509545 H\n0.011662 0.509545 0.816792 H\n0.988339 0.183208 0.490455 H\n0.466074 0.891048 0.505277 H\n0.399614 -0.006639 0.794961 H\n0.466074 0.505277 0.891048 H\n0.533926 0.108953 0.494723 H\n0.678037 0.720769 0.079524 H\n0.321963 0.920475 0.279230 H\n0.533926 0.494723 0.108952 H\n0.600386 0.205039 0.006639 H\n0.678037 0.079525 0.720770 H\n0.321964 0.279231 0.920476 H\n0.228445 0.855787 0.424288 O\n0.020824 0.839477 0.839477 O\n0.979177 0.160523 0.160523 O\n0.309811 0.610450 0.610450 O\n0.690189 0.389550 0.389550 O\n0.784953 0.516692 0.743074 O\n0.215047 0.256926 0.483308 O\n0.215047 0.483308 0.256926 O\n0.784953 0.743074 0.516692 O\n0.360245 0.958994 0.185051 O\n0.639756 0.814949 0.041005 O\n0.639756 0.041006 0.814950 O\n0.360246 0.185051 0.958995 O\n0.228445 0.424289 0.855787 O\n0.771555 0.575712 0.144213 O\n0.771556 0.144213 0.575712 O\n",
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"formula_full": "Zn3 As2 H16 O16",
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{
"id": "jvasp-47566",
"created_at": "2022-09-04T14:37:00.649228Z",
"updated_at": "2022-09-04T14:37:00.649248Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n4.892542 0.018755 0.000000\n2.450078 4.258058 0.000000\n-0.000000 0.000000 9.722407\nLi Fe Co O\n4 2 4 12\ndirect\n0.500000 0.158372 0.750000 Li\n0.500000 0.341627 0.250000 Li\n0.500000 0.658372 0.750000 Li\n0.500000 0.841627 0.250000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.327991 0.336005 0.000000 Co\n0.327991 0.836006 0.500000 Co\n0.672009 0.163994 0.500000 Co\n0.672009 0.663994 0.000000 Co\n0.662840 0.333642 0.896091 O\n0.662840 0.003517 0.103909 O\n0.337160 0.666357 0.103909 O\n0.337160 0.496482 0.603909 O\n0.337160 0.166357 0.396091 O\n0.000000 0.171326 0.600190 O\n0.337160 0.996482 0.896091 O\n0.000000 0.671326 0.899810 O\n0.000000 0.328675 0.100190 O\n0.662840 0.503518 0.396091 O\n0.000000 0.828675 0.399810 O\n0.662840 0.833642 0.603909 O\n",
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],
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"formula_full": "Li4 Fe2 Co4 O12",
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{
"id": "jvasp-100664",
"created_at": "2022-09-04T14:36:39.932862Z",
"updated_at": "2022-09-04T14:36:39.932884Z",
"structure_string": "Ce1 Mn1 Si2 Pd1\n1.0\n3.838101 0.007328 -4.298434\n-0.553146 3.798039 -4.298434\n-0.006326 -0.007328 5.762597\nCe Mn Si Pd\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.749999 0.250000 0.500001 Mn\n0.625024 0.625026 1.000000 Si\n0.374973 0.374974 0.000000 Si\n0.249999 0.750000 0.500000 Pd\n",
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"volume": 83.78482134706509,
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"formula_full": "Ce1 Mn1 Si2 Pd1",
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"spacegroup": 119
},
{
"id": "jvasp-49186",
"created_at": "2022-09-04T14:37:04.515349Z",
"updated_at": "2022-09-04T14:37:04.515382Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.363478 0.007016 0.036530\n-0.518990 7.313214 -0.013344\n-0.368040 -1.676956 7.434417\nBa Zn P O\n2 2 4 14\ndirect\n0.794336 0.725869 0.570759 Ba\n0.205665 0.274131 0.429242 Ba\n0.793861 0.888406 0.107544 Zn\n0.206139 0.111593 0.892457 Zn\n0.705589 0.316034 0.099313 P\n0.294411 0.683965 0.900688 P\n0.292379 0.769405 0.288506 P\n0.707621 0.230594 0.711495 P\n0.061254 0.885438 0.299575 O\n0.938747 0.114561 0.700426 O\n0.535343 0.896265 0.299600 O\n0.464658 0.103735 0.700401 O\n0.268951 0.625801 0.093268 O\n0.731049 0.374199 0.906733 O\n0.567092 0.765300 0.897904 O\n0.291958 0.652829 0.430360 O\n0.432908 0.234700 0.102097 O\n0.111271 0.841282 0.904034 O\n0.218055 0.513206 0.756526 O\n0.781946 0.486794 0.243475 O\n0.708042 0.347171 0.569641 O\n0.888730 0.158718 0.095967 O\n",
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},
{
"id": "jvasp-51898",
"created_at": "2022-09-04T14:37:05.530728Z",
"updated_at": "2022-09-04T14:37:05.530738Z",
"structure_string": "Tb6 B2 W2 O18\n1.0\n4.261998 -7.381996 0.000000\n4.261998 7.381996 -0.000000\n0.000000 0.000000 5.386606\nTb B W O\n6 2 2 18\ndirect\n0.358166 0.083741 0.701768 Tb\n0.725575 0.641834 0.701768 Tb\n0.641834 0.916260 0.201768 Tb\n0.916260 0.274425 0.701768 Tb\n0.083741 0.725575 0.201768 Tb\n0.274425 0.358166 0.201768 Tb\n0.000000 0.000000 0.865564 B\n0.000000 0.000000 0.365563 B\n0.666667 0.333333 0.245059 W\n0.333333 0.666667 0.745060 W\n0.486110 0.618702 0.979841 O\n0.197235 0.465149 0.536454 O\n0.732087 0.197235 0.036454 O\n0.867409 0.486110 0.479841 O\n0.053341 0.872067 0.856133 O\n0.818727 0.946660 0.856133 O\n0.127933 0.181274 0.856133 O\n0.267913 0.802765 0.536454 O\n0.132592 0.513890 0.979841 O\n0.872067 0.818727 0.356133 O\n0.381298 0.867409 0.979841 O\n0.181274 0.053341 0.356133 O\n0.802765 0.534852 0.036454 O\n0.946660 0.127933 0.356133 O\n0.534852 0.732087 0.536454 O\n0.465149 0.267913 0.036454 O\n0.618702 0.132592 0.479841 O\n0.513890 0.381298 0.479841 O\n",
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"formula_full": "Tb6 B2 W2 O18",
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{
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"updated_at": "2022-09-04T14:37:01.205038Z",
"structure_string": "Fe2 Bi2 As2 O2\n1.0\n3.949631 -0.000000 0.000000\n-0.000000 3.949631 0.000000\n-0.000000 0.000000 8.634427\nFe Bi As O\n2 2 2 2\ndirect\n0.250001 0.750001 0.500000 Fe\n0.750001 0.250001 0.500000 Fe\n0.750001 0.750001 0.851977 Bi\n0.250001 0.250001 0.148022 Bi\n0.750001 0.750001 0.357540 As\n0.250001 0.250001 0.642460 As\n0.250001 0.750001 0.000000 O\n0.750001 0.250001 0.000000 O\n",
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},
{
"id": "jvasp-104665",
"created_at": "2022-09-04T14:36:59.298920Z",
"updated_at": "2022-09-04T14:36:59.298931Z",
"structure_string": "Zn1 Ga1 P1 Se1\n1.0\n3.790388 0.003256 5.791300\n1.729141 3.373000 5.791300\n0.005323 0.003256 6.921428\nZn Ga P Se\n1 1 1 1\ndirect\n0.005437 0.005437 0.005437 Zn\n0.495720 0.495723 0.495721 Ga\n0.125638 0.125639 0.125639 P\n0.623201 0.623204 0.623202 Se\n",
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{
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"created_at": "2022-09-04T14:36:52.382701Z",
"updated_at": "2022-09-04T14:36:52.382722Z",
"structure_string": "K2 Eu1 Au1 Cl6\n1.0\n6.530362 -0.000000 3.770307\n2.176788 6.156885 3.770306\n-0.000000 -0.000000 7.540613\nK Eu Au Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750001 K\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Au\n0.252931 0.747069 0.252931 Cl\n0.747070 0.747069 0.252931 Cl\n0.747069 0.252931 0.747070 Cl\n0.747069 0.252931 0.252931 Cl\n0.252931 0.747069 0.747070 Cl\n0.252931 0.252931 0.747069 Cl\n",
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"elements": [
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],
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},
{
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"created_at": "2022-09-04T14:36:59.306492Z",
"updated_at": "2022-09-04T14:36:59.306528Z",
"structure_string": "B2 H18 C6 O6\n1.0\n6.937307 0.000000 -0.000000\n-3.468654 6.007883 0.000000\n0.000000 -0.000000 6.353983\nB H C O\n2 18 6 6\ndirect\n0.000000 0.000000 0.250000 B\n0.000000 0.000000 0.750000 B\n0.855867 0.573508 0.391659 H\n0.439433 0.511918 0.250000 H\n0.927515 0.439432 0.750000 H\n0.144134 0.426492 0.608341 H\n0.717642 0.144134 0.391659 H\n0.855867 0.573508 0.108341 H\n0.717642 0.144134 0.108341 H\n0.488082 0.927514 0.250000 H\n0.282359 0.855866 0.891658 H\n0.426492 0.282358 0.108341 H\n0.144134 0.426492 0.891658 H\n0.573508 0.717641 0.608341 H\n0.573508 0.717641 0.891658 H\n0.072486 0.560567 0.250000 H\n0.560568 0.488081 0.750000 H\n0.511919 0.072486 0.750000 H\n0.426492 0.282358 0.391659 H\n0.282359 0.855866 0.608341 H\n0.630493 0.669326 0.750000 C\n0.330674 0.961164 0.750000 C\n0.961166 0.630492 0.250000 C\n0.038835 0.369507 0.750000 C\n0.669327 0.038835 0.250000 C\n0.369507 0.330673 0.250000 C\n0.772309 0.903645 0.250000 O\n0.131336 0.227691 0.250000 O\n0.096355 0.868663 0.250000 O\n0.227691 0.096355 0.750000 O\n0.868664 0.772308 0.750000 O\n0.903646 0.131336 0.750000 O\n",
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],
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"volume_molar": 4.9837856241741685,
"formula_full": "B2 H18 C6 O6",
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{
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"created_at": "2022-09-04T14:36:53.975263Z",
"updated_at": "2022-09-04T14:36:53.975283Z",
"structure_string": "K2 Al1 Ag1 Br6\n1.0\n6.509304 -0.000000 3.758149\n2.169768 6.137031 3.758149\n-0.000000 0.000000 7.516297\nK Al Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.762930 0.237070 0.237070 Br\n0.237070 0.237070 0.762931 Br\n0.237070 0.762930 0.762931 Br\n0.237070 0.762930 0.237070 Br\n0.762930 0.237070 0.762931 Br\n0.762930 0.762930 0.237070 Br\n",
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],
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}
]
}