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{
"id": "jvasp-48209",
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"structure_string": "Li2 V1 P2 O8\n1.0\n4.866149 -0.011679 0.005641\n-2.423000 4.220095 0.002986\n-0.009814 -0.009551 7.054139\nLi V P O\n2 1 2 8\ndirect\n0.333190 0.666719 0.705156 Li\n0.666764 0.333280 0.294844 Li\n-0.000023 0.000001 0.000001 V\n0.333371 0.666634 0.238441 P\n0.666583 0.333364 0.761563 P\n0.048425 0.697874 0.158253 O\n0.333319 0.666635 0.448551 O\n0.302133 0.350457 0.158323 O\n0.649558 0.951580 0.158337 O\n0.350397 0.048418 0.841660 O\n0.697820 0.649542 0.841675 O\n0.666636 0.333365 0.551454 O\n0.951530 0.302126 0.841744 O\n",
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{
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{
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"created_at": "2022-09-04T14:37:51.550349Z",
"updated_at": "2022-09-04T14:37:51.550376Z",
"structure_string": "Ba2 Y1 Nb1 O6\n1.0\n5.223782 0.000000 3.015952\n1.741260 4.925029 3.015952\n0.000000 0.000000 6.031903\nBa Y Nb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.499999 Nb\n0.262596 0.737404 0.737403 O\n0.262596 0.737404 0.262595 O\n0.737404 0.262596 0.737403 O\n0.262596 0.262596 0.737404 O\n0.737404 0.262596 0.262596 O\n0.737404 0.737404 0.262595 O\n",
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{
"id": "jvasp-29431",
"created_at": "2022-09-04T14:37:58.167097Z",
"updated_at": "2022-09-04T14:37:58.167129Z",
"structure_string": "Cd4 Sb4 S8 Cl4\n1.0\n3.955727 0.000000 0.000000\n-0.000000 9.587592 0.000000\n0.000000 0.000000 12.573216\nCd Sb S Cl\n4 4 8 4\ndirect\n0.750001 0.000188 0.269140 Cd\n0.250000 0.499812 0.769140 Cd\n0.250000 -0.000188 0.730860 Cd\n0.750001 0.500188 0.230860 Cd\n0.750001 0.812576 0.969930 Sb\n0.750001 0.312576 0.530070 Sb\n0.250000 0.187424 0.030070 Sb\n0.250000 0.687423 0.469930 Sb\n0.750001 0.741238 0.332996 S\n0.250000 0.258762 0.667004 S\n0.250000 0.946881 0.110406 S\n0.250000 0.758762 0.832996 S\n0.750001 0.053119 0.889594 S\n0.250000 0.446881 0.389594 S\n0.750001 0.241238 0.167004 S\n0.750001 0.553119 0.610406 S\n0.750001 0.426241 0.896070 Cl\n0.250000 0.073759 0.396070 Cl\n0.250000 0.573759 0.103930 Cl\n0.750001 0.926241 0.603931 Cl\n",
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{
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"structure_string": "Na4 Ca6 Si6 O20\n1.0\n5.172452 0.000000 -0.000000\n-2.586226 8.161291 -0.410955\n-0.000000 0.004919 11.375659\nNa Ca Si O\n4 6 6 20\ndirect\n0.723688 0.913585 0.034344 Na\n0.189896 0.913585 0.534344 Na\n0.810103 0.086415 0.465656 Na\n0.276311 0.086415 0.965656 Na\n0.085203 0.696480 0.792011 Ca\n0.611277 0.696480 0.292011 Ca\n-0.000000 0.500000 0.500000 Ca\n0.388722 0.303520 0.707989 Ca\n0.914796 0.303520 0.207989 Ca\n0.499999 0.500000 0.000000 Ca\n0.463039 0.302909 0.397195 Si\n0.839869 0.302909 0.897195 Si\n0.536960 0.697091 0.602805 Si\n0.160130 0.697091 0.102805 Si\n0.795182 0.000000 0.750000 Si\n0.204818 0.000000 0.250000 Si\n0.080130 0.087382 0.150379 O\n0.236513 0.544510 0.162303 O\n0.763486 0.455490 0.837697 O\n0.348424 0.864681 0.185351 O\n0.153743 0.310669 0.391313 O\n0.843074 0.689331 0.108688 O\n0.307996 0.544510 0.662303 O\n0.992747 0.912618 0.349622 O\n0.846255 0.689331 0.608688 O\n0.581171 0.282237 0.527351 O\n0.701066 0.282237 0.027351 O\n0.516257 0.864682 0.685351 O\n0.418828 0.717763 0.472649 O\n0.483742 0.135318 0.314650 O\n0.007252 0.087382 0.650379 O\n0.919869 0.912618 0.849622 O\n0.651575 0.135319 0.814650 O\n0.156925 0.310669 0.891313 O\n0.298933 0.717763 0.972649 O\n0.692003 0.455490 0.337697 O\n",
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"formula_full": "Na4 Ca6 Si6 O20",
"formula_reduced": "Na2Ca3Si3O10",
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{
"id": "jvasp-26379",
"created_at": "2022-09-04T14:37:38.858187Z",
"updated_at": "2022-09-04T14:37:38.858198Z",
"structure_string": "Ba1 Be1 Si1 O4\n1.0\n4.397436 0.011378 2.480141\n1.447071 4.275221 2.495605\n-0.042806 -0.043090 5.157090\nBa Be Si O\n1 1 1 4\ndirect\n0.033835 0.980266 0.980263 Ba\n0.263230 0.252869 0.252870 Be\n0.514356 0.501534 0.501532 Si\n0.447139 0.376504 0.878875 O\n0.887055 0.322863 0.322866 O\n0.447145 0.878876 0.376503 O\n0.267938 0.436089 0.436088 O\n",
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"formula_full": "Ba1 Be1 Si1 O4",
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{
"id": "jvasp-54651",
"created_at": "2022-09-04T14:37:51.438253Z",
"updated_at": "2022-09-04T14:37:51.438280Z",
"structure_string": "Cu4 Bi4 Pb4 S12\n1.0\n4.061060 -0.000000 0.000000\n0.000000 11.312553 0.000000\n0.000000 0.000000 11.825295\nCu Bi Pb S\n4 4 4 12\ndirect\n0.750000 0.793221 0.765703 Cu\n0.750000 0.706778 0.265703 Cu\n0.250000 0.293221 0.734296 Cu\n0.250000 0.206778 0.234296 Cu\n0.750000 0.319520 0.988135 Bi\n0.250000 0.819520 0.511865 Bi\n0.250000 0.680480 0.011865 Bi\n0.750000 0.180480 0.488135 Bi\n0.750000 0.986955 0.168402 Pb\n0.250000 0.486955 0.331598 Pb\n0.250000 0.013045 0.831598 Pb\n0.750000 0.513045 0.668402 Pb\n0.250000 0.143433 0.047060 S\n0.250000 0.444924 0.878999 S\n0.750000 0.201710 0.787217 S\n0.250000 0.055076 0.378999 S\n0.750000 0.944924 0.621000 S\n0.250000 0.356567 0.547060 S\n0.250000 0.798289 0.212783 S\n0.750000 0.298289 0.287217 S\n0.250000 0.701710 0.712782 S\n0.750000 0.555076 0.121000 S\n0.750000 0.856567 0.952939 S\n0.750000 0.643433 0.452939 S\n",
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{
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"created_at": "2022-09-04T14:37:51.591814Z",
"updated_at": "2022-09-04T14:37:51.591846Z",
"structure_string": "Li1 V4 O1 F11\n1.0\n5.034133 0.014899 -0.006583\n-0.058391 5.400064 -0.058766\n-0.054991 -0.658983 7.398857\nLi V O F\n1 4 1 11\ndirect\n0.001601 0.590119 0.192808 Li\n0.001724 0.004182 0.505814 V\n0.504081 0.498831 0.502902 V\n0.481922 0.485822 0.997524 V\n0.007784 0.023040 0.001058 V\n0.197208 0.302993 0.050744 O\n0.296697 0.799647 0.077100 F\n0.315917 0.185289 0.438034 F\n0.370525 0.508306 0.747785 F\n0.645655 0.492872 0.248758 F\n0.815494 0.684379 0.958191 F\n0.685842 0.183296 0.926252 F\n0.178606 0.677038 0.423520 F\n0.820206 0.318395 0.566801 F\n0.876473 0.993476 0.250424 F\n0.685882 0.815762 0.558841 F\n0.129354 0.983146 0.750843 F\n",
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{
"id": "jvasp-38082",
"created_at": "2022-09-04T14:37:59.504716Z",
"updated_at": "2022-09-04T14:37:59.504741Z",
"structure_string": "Rb2 Na1 Sb1 Cl6\n1.0\n0.000000 5.323230 5.323230\n5.323230 0.000000 5.323230\n5.323230 5.323230 -0.000000\nRb Na Sb Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.248423 0.751577 0.751577 Cl\n0.248423 0.751577 0.248423 Cl\n0.751577 0.248423 0.751577 Cl\n0.751577 0.751577 0.248423 Cl\n0.248423 0.248423 0.751577 Cl\n0.751577 0.248423 0.248423 Cl\n",
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{
"id": "jvasp-101978",
"created_at": "2022-09-04T14:37:51.400936Z",
"updated_at": "2022-09-04T14:37:51.400961Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.923134 -0.089140 -0.367774\n-0.738019 4.298334 -0.126764\n-0.465087 -0.064299 13.092116\nH Pb C O\n12 1 8 4\ndirect\n0.534230 0.273074 0.567060 H\n0.085086 0.111352 0.560451 H\n0.081375 0.155365 0.161089 H\n0.653471 0.106004 0.193539 H\n0.405852 0.724505 0.468357 H\n0.347448 0.220436 0.359274 H\n0.231836 0.681428 0.262046 H\n0.802871 0.623384 0.292900 H\n0.994463 0.638181 0.067644 H\n0.575148 0.602440 0.104367 H\n-0.041493 0.624528 0.480507 H\n0.906115 0.120616 0.377936 H\n-0.005572 0.876777 0.826367 Pb\n0.261024 0.502821 0.666173 C\n0.274021 0.333116 0.565086 C\n0.190786 0.523576 0.471455 C\n0.117449 0.322166 0.370750 C\n0.010384 0.497812 0.276278 C\n0.878834 0.284142 0.179192 C\n0.771663 0.466346 0.086163 C\n0.608055 0.262673 0.990466 C\n0.047005 0.376741 0.725419 O\n0.446570 0.775304 0.688733 O\n0.688015 0.346541 0.901642 O\n0.391761 0.012634 -0.000386 O\n",
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"formula_full": "H12 Pb1 C8 O4",
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{
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"created_at": "2022-09-04T14:37:37.493956Z",
"updated_at": "2022-09-04T14:37:37.493980Z",
"structure_string": "Na4 Mg2 Al2 F14\n1.0\n6.162167 -0.000000 3.513332\n2.141845 5.939132 3.404033\n-0.006866 -0.001186 7.172739\nNa Mg Al F\n4 2 2 14\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 0.500000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Al\n-0.000000 0.499999 0.500000 Al\n0.913006 0.364392 0.809594 F\n0.086993 0.635607 0.190406 F\n0.586993 0.690405 0.135607 F\n0.299078 0.318414 0.456000 F\n0.249999 0.886283 0.613717 F\n0.573493 0.044000 0.181585 F\n0.799078 0.955999 0.818415 F\n0.926508 0.318414 0.456000 F\n0.700922 0.681585 0.544000 F\n0.426507 0.955999 0.818415 F\n0.200922 0.044000 0.181586 F\n0.073492 0.681585 0.544000 F\n0.750000 0.113716 0.386284 F\n0.413006 0.309594 0.864393 F\n",
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{
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"created_at": "2022-09-04T14:37:37.506477Z",
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"structure_string": "Mg4 V4 Bi4 O20\n1.0\n0.000000 5.347766 0.010877\n11.652273 0.000000 0.000000\n0.000000 -3.078973 -7.294375\nMg V Bi O\n4 4 4 20\ndirect\n0.551926 0.078677 0.176164 Mg\n0.448076 0.921323 0.823836 Mg\n0.448075 0.578677 0.323836 Mg\n0.551926 0.421323 0.676164 Mg\n0.190596 0.350950 0.972582 V\n0.809405 0.649050 0.027418 V\n0.809406 0.850950 0.527418 V\n0.190595 0.149050 0.472582 V\n0.932999 0.402928 0.320985 Bi\n0.067003 0.597072 0.679015 Bi\n0.067002 0.902928 0.179015 Bi\n0.932999 0.097072 0.820985 Bi\n0.329931 0.285881 0.516210 O\n0.700546 0.930512 0.673536 O\n0.849070 0.175327 0.366252 O\n0.760464 0.027347 0.015963 O\n0.239538 0.972653 0.984037 O\n0.329931 0.214119 0.016209 O\n0.744654 0.572351 0.826538 O\n0.255348 0.072351 0.673463 O\n0.255348 0.427649 0.173462 O\n0.760464 0.472653 0.515963 O\n0.700545 0.569488 0.173536 O\n0.299456 0.430512 0.826464 O\n0.670070 0.785881 0.983791 O\n0.670070 0.714119 0.483791 O\n0.849070 0.324672 0.866253 O\n0.150931 0.824672 0.633748 O\n0.299456 0.069488 0.326464 O\n0.744653 0.927649 0.326538 O\n0.239537 0.527347 0.484037 O\n0.150931 0.675327 0.133747 O\n",
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"volume": 454.1487457529078,
"volume_molar": 8.546711477817073,
"formula_full": "Mg4 V4 Bi4 O20",
"formula_reduced": "MgVBiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.10077813125,
"spacegroup": 14
}
]
}