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{
"id": "jvasp-47815",
"created_at": "2022-09-04T14:36:43.087370Z",
"updated_at": "2022-09-04T14:36:43.087381Z",
"structure_string": "Li1 Fe1 Si1 O4\n1.0\n-0.000000 4.429907 -0.000000\n2.214953 -2.214954 4.308982\n4.429907 0.000000 -0.000000\nLi Fe Si O\n1 1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.750001 0.500000 0.750000 Fe\n0.000000 0.000000 0.000000 Si\n0.347748 0.217635 0.084518 O\n0.697848 0.782365 0.347748 O\n0.869887 0.217635 0.697847 O\n0.084519 0.782365 0.869886 O\n",
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{
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"updated_at": "2022-09-04T14:37:00.803888Z",
"structure_string": "Mg1 Te1 Pb2 O6\n1.0\n4.949490 0.002399 2.847793\n1.652982 4.622172 2.850825\n0.007658 0.006780 5.713397\nMg Te Pb O\n1 1 2 6\ndirect\n0.994942 0.000183 0.002537 Mg\n0.494999 0.499989 0.502603 Te\n0.744129 0.753906 0.751182 Pb\n0.245548 0.247121 0.253667 Pb\n0.213814 0.744175 0.740389 O\n0.295279 0.745107 0.220340 O\n0.734671 0.742312 0.302760 O\n0.776260 0.255415 0.265162 O\n0.694699 0.254498 0.784945 O\n0.255658 0.257292 0.702417 O\n",
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{
"id": "jvasp-58042",
"created_at": "2022-09-04T14:37:01.014479Z",
"updated_at": "2022-09-04T14:37:01.014502Z",
"structure_string": "Ba2 Tl1 Co2 O7\n1.0\n3.648871 0.000000 0.000000\n-0.000000 3.648871 -0.000000\n-0.000000 -0.000000 13.109304\nBa Tl Co O\n2 1 2 7\ndirect\n0.000000 0.000000 0.716650 Ba\n0.000000 0.000000 0.283365 Ba\n0.500000 0.500000 0.500007 Tl\n0.500000 0.500000 0.901241 Co\n0.500000 0.500000 0.098775 Co\n0.000000 0.000000 0.500008 O\n0.500000 0.000000 0.885899 O\n0.000000 0.500000 0.885899 O\n0.500000 0.000000 0.114117 O\n0.000000 0.500000 0.114117 O\n0.500000 0.500000 0.661361 O\n0.500000 0.500000 0.338655 O\n",
"nsites": 12,
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"density": 6.744303519381817,
"density_atomic": 0.06875188210827983,
"volume": 174.54067629887956,
"volume_molar": 8.759237675145405,
"formula_full": "Ba2 Tl1 Co2 O7",
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"formula_anonymous": "AB2C2D7",
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{
"id": "jvasp-104018",
"created_at": "2022-09-04T14:37:00.583152Z",
"updated_at": "2022-09-04T14:37:00.583174Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.516236 -0.096829 -0.274757\n-1.852455 7.674776 -0.435164\n-0.097144 -0.119935 10.433766\nH Pb C O\n16 2 12 8\ndirect\n0.705154 0.823242 0.693314 H\n0.079190 0.134920 0.299205 H\n0.092344 0.645724 0.289072 H\n0.096609 0.353149 0.345060 H\n0.095858 0.857514 0.347652 H\n0.636153 0.897357 0.455871 H\n0.620724 0.177749 0.402480 H\n0.618980 0.679110 0.400875 H\n0.631634 0.397110 0.451880 H\n0.178486 0.789851 0.581537 H\n0.165857 0.071844 0.530517 H\n0.161304 0.571605 0.526538 H\n0.700898 0.115790 0.637300 H\n0.701608 0.611443 0.634733 H\n0.718369 0.334028 0.683155 H\n0.176789 0.291205 0.579921 H\n0.941933 0.490445 0.989186 Pb\n0.855636 0.978549 0.993222 Pb\n0.240758 0.264346 0.318879 C\n0.362506 0.324818 0.193469 C\n0.392251 0.852104 0.201892 C\n0.476799 0.264840 0.430720 C\n0.477943 0.766713 0.431641 C\n0.248558 0.775372 0.319052 C\n0.405291 0.616870 0.780517 C\n0.319517 0.702248 0.550765 C\n0.556783 0.204605 0.663499 C\n0.548931 0.693593 0.663345 C\n0.435132 0.144149 0.788928 C\n0.320701 0.204111 0.551673 C\n0.228365 0.822542 0.091881 O\n0.131226 0.524181 0.768624 O\n0.182709 0.031928 0.789632 O\n0.569199 0.646487 0.890524 O\n0.615751 0.203771 0.893891 O\n0.666350 0.944742 0.213796 O\n0.614991 0.436997 0.192799 O\n0.181938 0.265247 0.088484 O\n",
"nsites": 38,
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"elements": [
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"formula_full": "H16 Pb2 C12 O8",
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{
"id": "jvasp-11737",
"created_at": "2022-09-04T14:36:41.627297Z",
"updated_at": "2022-09-04T14:36:41.627316Z",
"structure_string": "Ba2 Mn1 Te1 O6\n1.0\n5.068016 0.000548 2.925206\n1.689362 4.778163 2.925206\n0.000776 0.000548 5.851633\nBa Mn Te O\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 Ba\n0.250002 0.250001 0.250001 Ba\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500000 0.500000 Te\n0.260126 0.739871 0.260126 O\n0.739872 0.260126 0.260126 O\n0.260127 0.260126 0.739871 O\n0.739875 0.260129 0.739874 O\n0.739875 0.739874 0.260129 O\n0.260129 0.739874 0.739874 O\n",
"nsites": 10,
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"density": 6.4835464168177905,
"density_atomic": 0.07058142575549173,
"volume": 141.68033435088168,
"volume_molar": 8.532189163848727,
"formula_full": "Ba2 Mn1 Te1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-104537",
"created_at": "2022-09-04T14:36:41.624260Z",
"updated_at": "2022-09-04T14:36:41.624287Z",
"structure_string": "K1 Rb2 Tl1 Cl6\n1.0\n6.724581 -0.000000 3.882439\n2.241527 6.339996 3.882439\n-0.000000 -0.000000 7.764877\nK Rb Tl Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.763317 0.236683 0.236683 Cl\n0.236683 0.236683 0.763317 Cl\n0.236683 0.763317 0.763317 Cl\n0.236683 0.763317 0.236683 Cl\n0.763317 0.236683 0.763317 Cl\n0.763317 0.763317 0.236683 Cl\n",
"nsites": 10,
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"elements": [
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"density": 3.145730270030143,
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"volume": 331.0463422631672,
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"formula_full": "K1 Rb2 Tl1 Cl6",
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{
"id": "jvasp-100623",
"created_at": "2022-09-04T14:36:41.100993Z",
"updated_at": "2022-09-04T14:36:41.101012Z",
"structure_string": "Ba2 Lu1 Mo1 O6\n1.0\n5.110947 0.000000 2.950806\n1.703649 4.818647 2.950806\n0.000000 0.000000 5.901613\nBa Lu Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Mo\n0.762412 0.237589 0.237589 O\n0.237589 0.762412 0.762411 O\n0.237589 0.762412 0.237589 O\n0.762412 0.237589 0.762411 O\n0.237589 0.237589 0.762411 O\n0.762412 0.762412 0.237589 O\n",
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{
"id": "jvasp-106901",
"created_at": "2022-09-04T14:36:52.590400Z",
"updated_at": "2022-09-04T14:36:52.590416Z",
"structure_string": "K2 Rb1 Sb1 Cl6\n1.0\n6.931140 -0.000000 4.001695\n2.310380 6.534741 4.001695\n-0.000000 -0.000000 8.003391\nK Rb Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Rb\n0.000000 0.000000 0.000000 Sb\n0.766246 0.233754 0.233754 Cl\n0.233754 0.233754 0.766246 Cl\n0.233754 0.766246 0.766247 Cl\n0.233754 0.766246 0.233754 Cl\n0.766246 0.233754 0.766247 Cl\n0.766246 0.766246 0.233755 Cl\n",
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"formula_full": "K2 Rb1 Sb1 Cl6",
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{
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"created_at": "2022-09-04T14:36:41.616089Z",
"updated_at": "2022-09-04T14:36:41.616112Z",
"structure_string": "K2 Rb1 Sc1 Cl6\n1.0\n6.721305 0.000000 3.880547\n2.240435 6.336907 3.880547\n-0.000000 0.000000 7.761095\nK Rb Sc Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.774485 0.225515 0.225515 Cl\n0.225516 0.225515 0.774484 Cl\n0.225516 0.774485 0.774484 Cl\n0.225516 0.774485 0.225515 Cl\n0.774485 0.225515 0.774484 Cl\n0.774486 0.774485 0.225515 Cl\n",
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{
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"created_at": "2022-09-04T14:36:53.653048Z",
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"structure_string": "Tb1 Si2 Ir1 Rh1\n1.0\n3.815231 -0.002402 -4.321527\n-0.547674 3.775718 -4.321527\n0.002080 0.002402 5.764684\nTb Si Ir Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.621356 0.621356 0.000000 Si\n0.378645 0.378645 0.000000 Si\n0.250001 0.750000 0.500000 Ir\n0.750000 0.250000 0.499999 Rh\n",
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{
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"structure_string": "Li1 Ta2 Cu1 O6\n1.0\n5.206988 0.000341 -0.000045\n2.603287 4.509317 -0.000041\n2.603557 1.503468 4.685312\nLi Ta Cu O\n1 2 1 6\ndirect\n0.213241 0.213292 0.360181 Li\n0.995109 0.995172 0.014586 Ta\n0.500612 0.500636 0.498106 Ta\n0.751404 0.751527 0.745459 Cu\n0.367054 0.767642 0.725703 O\n0.767505 0.139544 0.725776 O\n0.139472 0.367198 0.725753 O\n0.882775 0.625668 0.234295 O\n0.257229 0.882837 0.234268 O\n0.625603 0.257286 0.234278 O\n",
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{
"id": "jvasp-101518",
"created_at": "2022-09-04T14:36:41.637211Z",
"updated_at": "2022-09-04T14:36:41.637235Z",
"structure_string": "Na2 Li1 Ce1 Cl6\n1.0\n6.346329 -0.000000 3.664055\n2.115443 5.983376 3.664055\n-0.000000 -0.000000 7.328109\nNa Li Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Ce\n0.738772 0.261228 0.261227 Cl\n0.261228 0.261228 0.738772 Cl\n0.261227 0.738773 0.738772 Cl\n0.261227 0.738773 0.261227 Cl\n0.738772 0.261228 0.738772 Cl\n0.738772 0.738773 0.261227 Cl\n",
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"formula_full": "Na2 Li1 Ce1 Cl6",
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}
]
}