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{
"id": "jvasp-12750",
"created_at": "2022-09-04T14:38:14.160115Z",
"updated_at": "2022-09-04T14:38:14.160137Z",
"structure_string": "Na6 Bi2 O8\n1.0\n0.000000 5.733645 -0.018537\n6.747016 0.000000 0.000000\n0.000000 -2.010637 -5.531313\nNa Bi O\n6 2 8\ndirect\n0.250000 0.619076 0.000000 Na\n0.750000 0.602835 0.500000 Na\n0.250000 0.869738 0.500000 Na\n0.750000 0.130262 0.500000 Na\n0.750001 0.380924 0.000000 Na\n0.250000 0.397166 0.500000 Na\n0.250000 0.138319 0.000000 Bi\n0.750001 0.861682 0.000000 Bi\n0.027983 0.350114 0.762105 O\n0.472017 0.350114 0.237894 O\n0.972017 0.649887 0.237895 O\n0.527984 0.649887 0.762106 O\n0.501091 0.102895 0.786867 O\n-0.001091 0.102895 0.213132 O\n0.001090 0.897106 0.786867 O\n0.498909 0.897106 0.213133 O\n",
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{
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"structure_string": "Rb1 Li7 Ni2 O6\n1.0\n3.646610 -0.002704 0.001012\n-1.819665 4.978325 -0.022224\n-0.003087 -0.467543 9.859651\nRb Li Ni O\n1 7 2 6\ndirect\n0.010796 0.022222 0.007649 Rb\n0.180018 0.360663 0.259828 Li\n0.744831 0.490239 0.096001 Li\n0.223400 0.447408 0.580649 Li\n0.742768 0.486141 0.410717 Li\n0.277015 0.554565 0.895751 Li\n0.825227 0.650953 0.724716 Li\n0.468801 0.937791 0.534675 Li\n0.576277 0.153054 0.755331 Ni\n0.432956 0.866513 0.263071 Ni\n0.613955 0.228543 0.240846 O\n0.657661 0.315909 0.586572 O\n0.709531 0.419612 0.891018 O\n0.316449 0.633495 0.108477 O\n0.321686 0.643982 0.409531 O\n0.391233 0.782949 0.723095 O\n",
"nsites": 16,
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"formula_full": "Rb1 Li7 Ni2 O6",
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{
"id": "jvasp-46365",
"created_at": "2022-09-04T14:38:10.892941Z",
"updated_at": "2022-09-04T14:38:10.892976Z",
"structure_string": "Mg2 Fe4 O10\n1.0\n1.860909 4.669624 -0.000000\n-1.860909 4.669624 -0.000000\n0.000000 0.000000 9.568815\nMg Fe O\n2 4 10\ndirect\n0.205325 0.205325 0.250000 Mg\n0.794674 0.794674 0.750000 Mg\n0.138517 0.138517 0.558166 Fe\n0.138517 0.138517 0.941833 Fe\n0.861482 0.861482 0.058167 Fe\n0.861482 0.861482 0.441833 Fe\n0.045791 0.045791 0.111392 O\n0.045791 0.045791 0.388608 O\n0.317524 0.317524 0.050756 O\n0.317524 0.317524 0.449244 O\n0.785880 0.785880 0.250000 O\n0.214119 0.214119 0.750000 O\n0.682476 0.682476 0.550756 O\n0.954208 0.954208 0.611391 O\n0.682476 0.682476 0.949244 O\n0.954208 0.954208 0.888608 O\n",
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"formula_full": "Mg2 Fe4 O10",
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},
{
"id": "jvasp-10267",
"created_at": "2022-09-04T14:38:11.463099Z",
"updated_at": "2022-09-04T14:38:11.463131Z",
"structure_string": "K10 As4 Au2\n1.0\n2.849213 -4.934982 -0.000000\n2.849213 4.934982 0.000000\n-0.000000 -0.000000 19.333929\nK As Au\n10 4 2\ndirect\n0.333333 0.666666 0.549702 K\n0.666666 0.333333 0.049702 K\n0.666666 0.333333 0.450298 K\n0.333333 0.666666 0.950298 K\n0.000000 0.000000 0.148006 K\n0.000000 0.000000 0.648006 K\n0.000000 0.000000 0.851994 K\n0.000000 0.000000 0.351994 K\n0.333333 0.666666 0.750000 K\n0.666666 0.333333 0.250000 K\n0.333333 0.666666 0.119724 As\n0.666666 0.333333 0.619724 As\n0.333333 0.666666 0.380276 As\n0.666666 0.333333 0.880276 As\n0.666666 0.333333 0.750000 Au\n0.333333 0.666666 0.250000 Au\n",
"nsites": 16,
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{
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"created_at": "2022-09-04T14:38:11.333753Z",
"updated_at": "2022-09-04T14:38:11.333782Z",
"structure_string": "Li4 Cu2 Ni2 O8\n1.0\n5.986012 -0.589268 0.021770\n-0.223823 6.010781 0.021770\n-2.864699 -2.695329 3.933952\nLi Cu Ni O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.499999 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.267974 0.732058 0.015107 O\n0.268456 0.194955 0.481725 O\n0.267941 0.732026 0.484893 O\n0.805045 0.731543 0.018275 O\n0.194955 0.268456 0.981725 O\n0.732058 0.267973 0.515107 O\n0.731544 0.805044 0.518274 O\n0.732025 0.267941 0.984893 O\n",
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"density_atomic": 0.112832503322453,
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"formula_full": "Li4 Cu2 Ni2 O8",
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"spacegroup": 74
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{
"id": "jvasp-46189",
"created_at": "2022-09-04T14:38:07.678189Z",
"updated_at": "2022-09-04T14:38:07.678207Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n3.599127 3.469928 0.000000\n-3.599127 3.469928 0.000000\n0.000000 0.000000 6.074255\nLi Fe B O\n4 2 2 8\ndirect\n0.307192 0.692809 0.500000 Li\n0.175006 0.175006 0.749999 Li\n0.824995 0.824995 0.250000 Li\n0.692809 0.307192 0.000000 Li\n0.317616 0.682385 0.000000 Fe\n0.682385 0.317616 0.500000 Fe\n0.179863 0.179863 0.250000 B\n0.820137 0.820137 0.749999 B\n0.217690 0.883747 0.244277 O\n0.116254 0.782311 0.755722 O\n0.294785 0.304301 0.046934 O\n0.695700 0.705216 0.953066 O\n0.705216 0.695700 0.546933 O\n0.304301 0.294785 0.453066 O\n0.883747 0.217690 0.255723 O\n0.782311 0.116254 0.744277 O\n",
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"formula_full": "Li4 Fe2 B2 O8",
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{
"id": "jvasp-13789",
"created_at": "2022-09-04T14:38:07.966268Z",
"updated_at": "2022-09-04T14:38:07.966300Z",
"structure_string": "Al2 I2 Cl12\n1.0\n0.000000 6.078548 -0.047490\n10.873169 0.000000 0.000000\n0.000000 -0.997802 -6.925036\nAl I Cl\n2 2 12\ndirect\n0.412328 0.089402 0.477007 Al\n0.587672 0.589402 0.522994 Al\n0.016073 0.748097 0.191970 I\n0.983928 0.248097 0.808031 I\n0.695775 0.776344 0.453626 Cl\n0.304225 0.276344 0.546374 Cl\n0.695808 0.201404 -0.005968 Cl\n0.304192 0.701404 0.005968 Cl\n0.195044 0.377291 0.035691 Cl\n0.804957 0.877291 0.964309 Cl\n0.301486 0.049347 0.181832 Cl\n0.698514 0.549347 0.818168 Cl\n0.777741 0.098067 0.499304 Cl\n0.222260 0.598067 0.500696 Cl\n0.691181 0.461050 0.324316 Cl\n0.308820 0.961050 0.675685 Cl\n",
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{
"id": "jvasp-54929",
"created_at": "2022-09-04T14:38:11.260518Z",
"updated_at": "2022-09-04T14:38:11.260546Z",
"structure_string": "Ca4 Zn4 Cu2 P6\n1.0\n2.026239 -3.509547 0.000000\n2.026239 3.509547 -0.000000\n0.000000 0.000000 21.427027\nCa Zn Cu P\n4 4 2 6\ndirect\n0.000000 0.000000 0.658923 Ca\n0.000000 0.000000 0.341077 Ca\n0.000000 0.000000 0.158923 Ca\n0.000000 0.000000 0.841077 Ca\n0.333333 0.666667 0.956847 Zn\n0.666667 0.333333 0.456847 Zn\n0.666667 0.333333 0.043153 Zn\n0.333333 0.666667 0.543153 Zn\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.576332 P\n0.333333 0.666667 0.423669 P\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.923669 P\n0.333333 0.666667 0.076331 P\n0.666667 0.333333 0.250000 P\n",
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{
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"created_at": "2022-09-04T14:38:10.883176Z",
"updated_at": "2022-09-04T14:38:10.883198Z",
"structure_string": "Ti4 Zn4 O8\n1.0\n2.901239 -0.027463 0.014376\n0.680348 7.540904 0.014090\n1.297477 1.044626 8.314497\nTi Zn O\n4 4 8\ndirect\n0.515509 0.291782 0.587518 Ti\n0.106520 0.433950 0.252404 Ti\n0.889526 0.545965 0.775800 Ti\n0.480537 0.688136 0.440684 Ti\n0.498595 0.062671 0.296644 Zn\n0.497429 0.917247 0.731557 Zn\n0.318766 0.842122 0.067031 Zn\n0.677242 0.137793 0.961171 Zn\n0.901080 0.741660 0.597835 O\n0.410770 0.361314 0.815754 O\n0.585272 0.618603 0.212449 O\n0.094966 0.238261 0.430370 O\n-0.017074 0.102710 0.713997 O\n0.686482 0.289853 0.152040 O\n0.013111 0.877208 0.314205 O\n0.309559 0.690062 0.876166 O\n",
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{
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"created_at": "2022-09-04T14:38:04.477945Z",
"updated_at": "2022-09-04T14:38:04.477967Z",
"structure_string": "Zr10 Ge6\n1.0\n4.049861 -7.014565 -0.000000\n4.049861 7.014565 -0.000000\n-0.000000 -0.000000 5.629287\nZr Ge\n10 6\ndirect\n0.253342 -0.000000 0.250000 Zr\n0.746658 -0.000000 0.750000 Zr\n0.253342 0.253342 0.750000 Zr\n-0.000000 0.253342 0.250000 Zr\n0.746658 0.746658 0.250000 Zr\n-0.000000 0.746658 0.750000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n-0.000000 0.612965 0.250000 Ge\n0.612965 0.612965 0.750000 Ge\n0.387035 -0.000000 0.750000 Ge\n0.612965 -0.000000 0.250000 Ge\n0.387035 0.387035 0.250000 Ge\n-0.000000 0.387035 0.750000 Ge\n",
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{
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"created_at": "2022-09-04T14:38:08.664517Z",
"updated_at": "2022-09-04T14:38:08.664540Z",
"structure_string": "Li3 Mn4 Ni1 O8\n1.0\n0.061187 3.149165 -5.002554\n1.781251 -2.597717 -5.002554\n-5.138691 1.592822 -2.428324\nLi Mn Ni O\n3 4 1 8\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.500000 -0.000001 0.499999 Li\n0.500000 0.499999 0.499999 Li\n-0.000001 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000001 -0.000000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.500000 0.499999 -0.000000 Ni\n0.456974 0.250131 0.793157 O\n0.994553 0.264349 0.763408 O\n0.500941 0.757960 0.763408 O\n0.025641 0.750505 0.724862 O\n0.974358 0.249494 0.275136 O\n0.499059 0.242039 0.236591 O\n0.005446 0.735650 0.236591 O\n0.543025 0.749867 0.206842 O\n",
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"formula_full": "Li3 Mn4 Ni1 O8",
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{
"id": "jvasp-43525",
"created_at": "2022-09-04T14:38:08.626217Z",
"updated_at": "2022-09-04T14:38:08.626244Z",
"structure_string": "Li4 V1 Cr3 O8\n1.0\n-5.026554 0.000112 -0.000841\n-0.000277 -5.807134 -0.000717\n1.681202 2.902745 4.818282\nLi V Cr O\n4 1 3 8\ndirect\n0.005295 0.752205 0.004395 Li\n0.994705 0.247793 0.995604 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 0.499999 0.500000 V\n-0.000006 0.252994 0.500003 Cr\n0.000006 0.747004 0.499996 Cr\n0.500000 -0.000000 0.500000 Cr\n0.758984 0.382578 0.265139 O\n0.758231 0.888382 0.276745 O\n0.255583 0.132759 0.268234 O\n0.744417 0.867239 0.731765 O\n0.744414 0.364505 0.731772 O\n0.241016 0.617420 0.734860 O\n0.255586 0.635493 0.268228 O\n0.241769 0.111617 0.723254 O\n",
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}
]
}