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{
"id": "jvasp-13373",
"created_at": "2022-09-04T14:37:02.957561Z",
"updated_at": "2022-09-04T14:37:02.957590Z",
"structure_string": "Sr2 Pr4 Se8\n1.0\n7.860271 0.001473 -0.002553\n-2.618701 7.411227 0.002553\n-2.622870 -3.704876 6.417034\nSr Pr Se\n2 4 8\ndirect\n0.125000 0.749999 0.874999 Sr\n0.375000 0.249999 0.625000 Sr\n0.250000 0.627114 0.377113 Pr\n0.622886 0.372886 0.250000 Pr\n0.750000 0.872886 0.122886 Pr\n0.877113 0.127113 0.750000 Pr\n0.145183 0.152394 0.145578 Se\n0.506815 0.999605 0.354421 Se\n0.354817 0.500395 0.007210 Se\n0.507210 0.000394 0.854816 Se\n0.645578 0.652393 0.645183 Se\n0.992789 0.847606 0.493184 Se\n0.854422 0.499605 0.006816 Se\n0.993184 0.347606 0.492789 Se\n",
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{
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"structure_string": "Sm5 Ag1 S8\n1.0\n7.328788 0.033820 0.000000\n-2.411043 6.920921 -0.000000\n-2.458872 -3.477371 5.964405\nSm Ag S\n5 1 8\ndirect\n0.110743 0.743739 0.869211 Sm\n0.256261 0.625471 0.367002 Sm\n0.374529 0.241531 0.630788 Sm\n0.625000 0.375000 0.250000 Sm\n0.758470 0.889257 0.132998 Sm\n0.875000 0.125000 0.749999 Ag\n0.991683 0.851606 0.498057 S\n0.007992 0.364628 0.490041 S\n0.148394 0.146452 0.140075 S\n0.374587 0.517950 0.009959 S\n0.482050 0.992008 0.856635 S\n0.635373 0.625414 0.643364 S\n0.506375 0.008318 0.359925 S\n0.853549 0.493625 0.001943 S\n",
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{
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"created_at": "2022-09-04T14:37:02.992721Z",
"updated_at": "2022-09-04T14:37:02.992744Z",
"structure_string": "Li2 Mn1 Cr3 O8\n1.0\n5.753094 -0.026098 -0.018454\n2.853946 4.995375 -0.018454\n2.853946 1.647727 4.715835\nLi Mn Cr O\n2 1 3 8\ndirect\n0.121797 0.121797 0.121797 Li\n0.497026 0.497025 0.497028 Li\n0.879806 0.879804 0.879808 Mn\n0.013601 0.497859 0.497860 Cr\n0.497859 0.013600 0.497860 Cr\n0.497859 0.497859 0.013601 Cr\n0.259958 0.259957 0.259958 O\n0.250804 0.250803 0.716356 O\n0.250804 0.716354 0.250805 O\n0.716354 0.250803 0.250805 O\n0.262494 0.752520 0.752523 O\n0.752521 0.262493 0.752523 O\n0.752521 0.752520 0.262495 O\n0.746597 0.746596 0.746599 O\n",
"nsites": 14,
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"formula_full": "Li2 Mn1 Cr3 O8",
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{
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"created_at": "2022-09-04T14:37:03.029446Z",
"updated_at": "2022-09-04T14:37:03.029466Z",
"structure_string": "Ba1 Ca1 Mn4 O8\n1.0\n2.745411 -4.755191 0.000000\n2.745411 4.755191 0.000000\n-0.000000 -0.000000 7.599748\nBa Ca Mn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.755268 Mn\n0.666667 0.333333 0.755268 Mn\n0.333333 0.666667 0.244732 Mn\n0.666667 0.333333 0.244732 Mn\n0.328676 0.328676 0.699368 O\n0.671324 -0.000000 0.699368 O\n-0.000000 0.671324 0.699368 O\n0.671324 0.671324 0.300632 O\n-0.000000 0.328676 0.300632 O\n0.328676 -0.000000 0.300632 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
"id": "jvasp-56624",
"created_at": "2022-09-04T14:37:03.049973Z",
"updated_at": "2022-09-04T14:37:03.049987Z",
"structure_string": "Rb2 Li2 Mo2 O8\n1.0\n5.416465 0.012991 -1.448061\n-2.900973 4.794352 -0.183549\n0.073394 -0.032203 9.855301\nRb Li Mo O\n2 2 2 8\ndirect\n0.973819 0.463330 0.498301 Rb\n0.034970 0.024483 0.998301 Rb\n0.740839 0.364515 0.127924 Li\n0.763409 0.887086 0.627924 Li\n0.501526 0.251877 0.751931 Mo\n0.500055 0.750406 0.251931 Mo\n0.134029 0.492887 0.226483 O\n0.630947 0.215482 0.929396 O\n0.525437 0.071859 0.221887 O\n0.150028 0.196451 0.721886 O\n0.713914 0.798449 0.429396 O\n0.492656 0.004497 0.629079 O\n0.624582 0.636422 0.129079 O\n0.733596 0.592455 0.726484 O\n",
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"formula_full": "Rb2 Li2 Mo2 O8",
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{
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"created_at": "2022-09-04T14:37:04.341325Z",
"updated_at": "2022-09-04T14:37:04.341358Z",
"structure_string": "Ca2 N12\n1.0\n5.280845 0.000000 2.774878\n2.640422 5.528393 1.387439\n0.034258 0.000000 6.347204\nCa N\n2 12\ndirect\n0.625000 0.750000 0.750000 Ca\n0.375000 0.250000 0.250000 Ca\n0.834459 0.386937 0.497961 N\n0.219356 0.113063 0.002040 N\n0.001174 0.250000 0.997651 N\n0.748825 0.250000 0.502348 N\n0.998825 0.750000 0.002349 N\n0.251174 0.750000 0.497652 N\n0.332419 0.886937 0.502040 N\n0.221396 0.613062 0.997960 N\n0.780643 0.886937 0.997960 N\n0.165541 0.613062 0.502040 N\n0.667580 0.113063 0.497960 N\n0.778603 0.386937 0.002040 N\n",
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"density_atomic": 0.07576640796088333,
"volume": 184.77845758806356,
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{
"id": "jvasp-59881",
"created_at": "2022-09-04T14:37:04.350260Z",
"updated_at": "2022-09-04T14:37:04.350286Z",
"structure_string": "Y2 Ti4 S8\n1.0\n6.701584 0.000000 -3.518416\n-1.847214 6.441974 -3.518416\n-0.306196 -0.406337 7.558298\nY Ti S\n2 4 8\ndirect\n0.375000 0.625000 0.749999 Y\n0.624999 0.375000 0.249999 Y\n0.000000 0.500001 0.000001 Ti\n0.000001 -0.000000 0.500000 Ti\n0.500000 -0.000000 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.763890 0.791038 0.527781 S\n0.763256 0.236110 0.972219 S\n0.208962 0.236110 0.972218 S\n0.236109 0.208961 0.472218 S\n0.236109 0.763256 0.472217 S\n0.236743 0.763890 0.027782 S\n0.763889 0.236742 0.527780 S\n0.791037 0.763890 0.027780 S\n",
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{
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"created_at": "2022-09-04T14:37:04.402404Z",
"updated_at": "2022-09-04T14:37:04.402430Z",
"structure_string": "Ga4 Hg2 O8\n1.0\n-0.000000 4.399395 4.399395\n4.399395 -0.000000 4.399395\n4.399395 4.399395 -0.000000\nGa Hg O\n4 2 8\ndirect\n0.500001 0.500001 0.000000 Ga\n0.500001 0.000000 0.500001 Ga\n0.000000 0.500001 0.500001 Ga\n0.500001 0.500001 0.500001 Ga\n0.125000 0.125000 0.125000 Hg\n0.875001 0.875001 0.875001 Hg\n0.270161 0.270161 0.270161 O\n0.689518 0.270161 0.270161 O\n0.729840 0.729840 0.310483 O\n0.729840 0.310483 0.729840 O\n0.270161 0.689518 0.270161 O\n0.270161 0.270161 0.689518 O\n0.310483 0.729840 0.729840 O\n0.729840 0.729840 0.729840 O\n",
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{
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"created_at": "2022-09-04T14:37:04.390002Z",
"updated_at": "2022-09-04T14:37:04.390020Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n7.068843 0.003592 0.006356\n-3.490085 6.147404 -0.005513\n-3.490871 -2.086657 5.782180\nMg Ti S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.500000 0.500000 0.500001 Ti\n0.500000 0.500000 0.000001 Ti\n-0.000000 -0.000000 0.500000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.007277 0.252793 0.260095 S\n0.494803 0.745698 0.750901 S\n0.492725 0.252821 0.745507 S\n0.994800 0.743916 0.249115 S\n0.507274 0.747178 0.254494 S\n0.505196 0.254301 0.249100 S\n0.005199 0.256083 0.750886 S\n0.992723 0.747206 0.739906 S\n",
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{
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"created_at": "2022-09-04T14:37:04.412282Z",
"updated_at": "2022-09-04T14:37:04.412305Z",
"structure_string": "Nb2 Cr2 Se10\n1.0\n3.552150 0.000000 0.000000\n0.000000 8.291907 -4.067649\n0.000000 -0.071740 10.485808\nNb Cr Se\n2 2 10\ndirect\n0.750000 0.734959 0.637685 Nb\n0.250000 0.265041 0.362315 Nb\n0.250000 0.573961 0.897769 Cr\n0.750000 0.426039 0.102231 Cr\n0.750000 0.480964 0.363938 Se\n0.250000 0.638145 0.152117 Se\n0.250000 0.519036 0.636062 Se\n0.750000 0.163756 0.497448 Se\n0.250000 0.836244 0.502552 Se\n0.250000 0.977082 0.759056 Se\n0.250000 0.223028 0.084297 Se\n0.750000 0.022919 0.240944 Se\n0.750000 0.776972 0.915703 Se\n0.750000 0.361855 0.847883 Se\n",
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"structure_string": "Ca2 Yb4 S8\n1.0\n6.810529 0.190702 -2.524667\n-3.240111 5.993443 -2.524667\n-0.110102 -0.190702 7.262584\nYb Ca S\n4 2 8\ndirect\n0.127857 0.750000 0.877856 Yb\n0.250000 0.627857 0.377856 Yb\n0.372143 0.250000 0.622142 Yb\n0.750000 0.872142 0.122142 Yb\n0.625000 0.375000 0.249999 Ca\n0.875000 0.125000 0.749999 Ca\n0.138014 0.158663 0.164488 S\n0.361986 0.526473 0.020649 S\n0.658663 0.638014 0.664487 S\n0.473527 0.994174 0.835511 S\n0.494175 0.973526 0.335511 S\n0.026474 0.861986 0.520649 S\n0.841338 0.505825 0.979349 S\n0.005825 0.341337 0.479350 S\n",
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}
]
}