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{
"id": "jvasp-47063",
"created_at": "2022-09-04T14:38:05.432428Z",
"updated_at": "2022-09-04T14:38:05.432447Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n3.855935 -0.000888 0.000679\n-1.926605 4.903207 0.005424\n-0.001916 -0.014442 10.035380\nLi V O F\n2 4 4 6\ndirect\n0.133524 0.264736 0.049548 Li\n0.867734 0.733236 0.948700 Li\n0.138969 0.275426 0.449403 V\n0.185844 0.369203 0.743881 V\n0.815580 0.628763 0.254380 V\n0.862515 0.722539 0.548861 V\n0.044072 0.085604 0.616814 O\n0.690797 0.379105 0.421434 O\n0.310681 0.618863 0.576827 O\n0.957415 0.912365 0.381446 O\n0.045418 0.088643 0.879785 F\n0.692777 0.383170 0.095109 F\n0.267558 0.532715 0.261047 F\n0.733897 0.465305 0.737232 F\n0.308533 0.614707 0.903202 F\n0.955793 0.909282 0.118454 F\n",
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{
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"structure_string": "Ga2 Ag2 Se3 S1\n1.0\n6.250855 -0.050212 2.939868\n3.357866 5.272613 2.939868\n0.029251 0.015898 5.896301\nGa Ag Se S\n2 2 3 1\ndirect\n0.753200 0.498214 0.625938 Ga\n0.501786 0.246801 0.374062 Ga\n0.233085 0.989248 0.194370 Ag\n0.010752 0.766915 0.805630 Ag\n0.860366 0.139635 -0.000000 Se\n0.596326 0.879677 0.741135 Se\n0.120324 0.403675 0.258865 Se\n0.434167 0.565834 0.500000 S\n",
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"formula_full": "Ga2 Ag2 Se3 S1",
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{
"id": "jvasp-85278",
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"updated_at": "2022-09-04T14:38:16.110983Z",
"structure_string": "U4 Cu4 As6 O2\n1.0\n3.916148 -0.000000 -0.000000\n0.000000 3.916148 -0.000000\n-0.000000 0.000000 18.068387\nU Cu As O\n4 4 6 2\ndirect\n0.250000 0.250000 0.625541 U\n0.250000 0.250000 0.070363 U\n0.750000 0.750000 0.929637 U\n0.750000 0.750000 0.374459 U\n0.750000 0.250000 0.769622 Cu\n0.250000 0.750000 0.769622 Cu\n0.750000 0.250000 0.230378 Cu\n0.250000 0.750000 0.230378 Cu\n0.750000 0.750000 0.147257 As\n0.750000 0.750000 0.677196 As\n0.250000 0.250000 0.322804 As\n0.250000 0.250000 0.852743 As\n0.250000 0.750000 0.500000 As\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.000000 O\n0.750000 0.250000 0.000000 O\n",
"nsites": 16,
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"formula_full": "U4 Cu4 As6 O2",
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{
"id": "jvasp-46917",
"created_at": "2022-09-04T14:38:08.078851Z",
"updated_at": "2022-09-04T14:38:08.078885Z",
"structure_string": "Li6 V2 O4 F4\n1.0\n0.000000 4.952216 0.010990\n5.866739 0.000000 0.000000\n0.000000 -1.553776 -4.795347\nLi V O F\n6 2 4 4\ndirect\n0.250000 0.115864 0.500000 Li\n0.250000 0.640100 0.500000 Li\n0.250000 0.375582 0.000000 Li\n0.750000 0.359900 0.500000 Li\n0.750000 0.884136 0.500000 Li\n0.750001 0.624419 0.000000 Li\n0.250000 0.901569 0.000000 V\n0.750001 0.098431 0.000000 V\n0.002156 0.871183 0.237403 O\n0.497844 0.871183 0.762598 O\n0.502156 0.128818 0.237403 O\n0.997844 0.128818 0.762598 O\n0.005721 0.626737 0.753320 F\n0.505721 0.373263 0.753320 F\n0.494279 0.626737 0.246681 F\n0.994279 0.373263 0.246681 F\n",
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"formula_full": "Li6 V2 O4 F4",
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{
"id": "jvasp-47076",
"created_at": "2022-09-04T14:38:05.626880Z",
"updated_at": "2022-09-04T14:38:05.626906Z",
"structure_string": "Li3 V1 O2 F2\n1.0\n0.000017 2.014742 2.014742\n-4.193845 0.040646 -4.070142\n-4.193846 -4.070141 0.040645\nLi V O F\n3 1 2 2\ndirect\n0.999749 0.500655 0.000589 Li\n-0.000155 0.500588 0.500588 Li\n0.999746 0.000586 0.500654 Li\n0.999777 0.000643 0.000646 V\n0.499787 0.762355 0.238933 O\n0.499787 0.238934 0.762354 O\n0.493934 0.247716 0.247716 F\n0.505667 0.753583 0.753582 F\n",
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"density_atomic": 0.11516086285285013,
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{
"id": "jvasp-92252",
"created_at": "2022-09-04T14:35:59.678227Z",
"updated_at": "2022-09-04T14:35:59.678256Z",
"structure_string": "Li3 Mn1 O2 F2\n1.0\n-0.000003 1.988879 1.988880\n-4.397091 0.029130 -4.006885\n-4.397091 -4.006883 0.029130\nLi Mn O F\n3 1 2 2\ndirect\n0.000132 0.500598 0.000537 Li\n0.000149 0.500564 0.500564 Li\n0.000131 0.000537 0.500598 Li\n0.000274 0.000639 0.000644 Mn\n0.500338 0.772490 0.228847 O\n0.500337 0.228848 0.772489 O\n0.525904 0.263463 0.263463 F\n0.474674 0.737846 0.737846 F\n",
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"density_atomic": 0.11332692529457322,
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"formula_full": "Li3 Mn1 O2 F2",
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{
"id": "jvasp-44070",
"created_at": "2022-09-04T14:35:55.482989Z",
"updated_at": "2022-09-04T14:35:55.483016Z",
"structure_string": "Li6 Fe2 O4 F4\n1.0\n0.000000 5.019422 -0.022441\n5.901292 0.000000 0.000000\n0.000000 -1.593802 -4.789475\nLi Fe O F\n6 2 4 4\ndirect\n0.500000 0.123997 0.749999 Li\n0.500000 0.634651 0.749999 Li\n0.000000 0.379613 0.749999 Li\n0.500000 0.365349 0.250000 Li\n0.500000 0.876002 0.250000 Li\n0.000000 0.620386 0.250000 Li\n0.000000 0.906509 0.749999 Fe\n0.000000 0.093490 0.250000 Fe\n0.763248 0.874794 0.992159 O\n0.236752 0.874794 0.507839 O\n0.763248 0.125205 0.492160 O\n0.236752 0.125205 0.007840 O\n0.251239 0.619073 0.998439 F\n0.251239 0.380926 0.498440 F\n0.748760 0.619073 0.501559 F\n0.748760 0.380926 0.001560 F\n",
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"density_atomic": 0.11261224302634883,
"volume": 142.08046629757962,
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"formula_full": "Li6 Fe2 O4 F4",
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{
"id": "jvasp-85938",
"created_at": "2022-09-04T14:35:58.625296Z",
"updated_at": "2022-09-04T14:35:58.625313Z",
"structure_string": "V2 S4 N6 Cl4\n1.0\n5.600634 0.021511 -0.902827\n-1.016200 6.780776 -0.656254\n0.069734 0.004218 7.714292\nV S N Cl\n2 4 6 4\ndirect\n0.763901 0.848326 0.021009 V\n0.236098 0.151675 0.978990 V\n0.742672 0.637171 0.357561 S\n0.812771 0.119155 0.664893 S\n0.257327 0.362829 0.642439 S\n0.187227 0.880846 0.335107 S\n0.986554 0.257095 0.571604 N\n0.068378 0.925629 0.145765 N\n0.013444 0.742906 0.428396 N\n0.658386 0.696671 0.167837 N\n0.341613 0.303330 0.832163 N\n0.931621 0.074372 0.854235 N\n0.377735 0.868811 0.827677 Cl\n0.183591 0.383796 0.190592 Cl\n0.622263 0.131190 0.172323 Cl\n0.816407 0.616204 0.809408 Cl\n",
"nsites": 16,
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],
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"density_atomic": 0.05450021066853182,
"volume": 293.5768468366367,
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"formula_full": "V2 S4 N6 Cl4",
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{
"id": "jvasp-109799",
"created_at": "2022-09-04T14:38:16.820386Z",
"updated_at": "2022-09-04T14:38:16.820419Z",
"structure_string": "Ag2 Bi2 Se1 S3\n1.0\n5.255809 0.005153 -4.682387\n-1.004397 5.062607 -4.786386\n-0.007033 -0.005153 7.039050\nAg Bi Se S\n2 2 1 3\ndirect\n0.993459 0.993460 -0.000001 Ag\n0.252351 0.752351 0.500000 Ag\n0.505022 0.505023 -0.000001 Bi\n0.752772 0.252771 0.500000 Bi\n0.245910 0.245910 -0.000000 Se\n0.503545 0.003544 0.500000 S\n0.749110 0.749111 -0.000001 S\n0.997831 0.497831 0.499999 S\n",
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"density_atomic": 0.04277806383083651,
"volume": 187.01173647399187,
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"formula_full": "Ag2 Bi2 Se1 S3",
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{
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"created_at": "2022-09-04T14:36:21.737889Z",
"updated_at": "2022-09-04T14:36:21.737914Z",
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{
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"created_at": "2022-09-04T14:36:48.881355Z",
"updated_at": "2022-09-04T14:36:48.881384Z",
"structure_string": "Mn3 V2 Ga2 Co1\n1.0\n4.071430 -0.000000 0.000000\n-2.035715 3.324661 1.174324\n0.000000 -0.000968 7.060645\nMn V Ga Co\n3 2 2 1\ndirect\n0.500395 0.000790 0.498814 Mn\n0.249219 0.498440 0.252341 Mn\n0.750148 0.500298 0.749552 Mn\n0.873680 0.747361 0.378957 V\n0.376843 0.753686 0.869470 V\n0.625917 0.251834 0.122249 Ga\n0.123976 0.247953 0.628070 Ga\n0.999816 0.999634 0.000547 Co\n",
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{
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"created_at": "2022-09-04T14:36:45.835402Z",
"updated_at": "2022-09-04T14:36:45.835424Z",
"structure_string": "H4 C6 S2 O4\n1.0\n4.695187 -0.018421 1.222502\n0.708646 5.986678 1.607195\n-0.076656 -0.049045 6.382055\nH C S O\n4 6 2 4\ndirect\n0.609174 0.417149 0.654112 H\n0.533826 0.325544 0.944046 H\n0.609708 0.916157 0.153087 H\n0.533926 0.826190 0.443205 H\n0.079994 0.264833 0.783174 C\n0.597357 0.267716 0.788002 C\n0.376072 0.131241 0.773298 C\n0.080055 0.764325 0.283329 C\n0.597515 0.767352 0.287717 C\n0.376039 0.630644 0.273780 C\n0.026132 0.525718 0.804509 S\n0.026346 0.025400 0.303992 S\n0.421868 0.935571 0.761450 O\n0.421665 0.434778 0.262619 O\n0.879394 0.642070 0.276908 O\n0.879416 0.142659 0.776472 O\n",
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"formula_full": "H4 C6 S2 O4",
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}
]
}