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{
"id": "jvasp-50619",
"created_at": "2022-09-04T14:37:03.454838Z",
"updated_at": "2022-09-04T14:37:03.454849Z",
"structure_string": "Li4 Fe4 S6\n1.0\n0.000000 6.071346 0.045892\n6.170311 0.000000 0.000000\n0.000000 -3.021808 -6.601425\nLi Fe S\n4 4 6\ndirect\n0.765607 0.395074 0.358744 Li\n0.734394 0.895074 0.641256 Li\n0.265606 0.104926 0.358744 Li\n0.234393 0.604926 0.641255 Li\n0.147742 0.640178 0.021732 Fe\n0.647743 0.859821 0.021732 Fe\n0.352258 0.140178 0.978268 Fe\n0.852258 0.359822 0.978268 Fe\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n0.638991 0.020014 0.303199 S\n0.861010 0.520014 0.696801 S\n0.138990 0.479986 0.303198 S\n0.361009 0.979986 0.696801 S\n",
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{
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"structure_string": "V4 O2 F8\n1.0\n-4.846403 0.000580 -0.001036\n-0.000676 -5.534151 -0.086320\n2.421977 1.485409 6.179810\nV O F\n4 2 8\ndirect\n0.109525 0.718128 0.727683 V\n0.620947 0.218128 0.727684 V\n0.380951 0.779193 0.270538 V\n0.892358 0.279195 0.270532 V\n0.141700 0.748654 0.999110 O\n0.860199 0.248667 0.999108 O\n0.296156 0.051328 0.772540 F\n0.479168 0.551329 0.772511 F\n0.713434 0.867545 0.595961 F\n0.885325 0.367541 0.595965 F\n0.116546 0.629791 0.402252 F\n0.288470 0.129782 0.402259 F\n0.522697 0.445974 0.225676 F\n0.705742 0.945980 0.225668 F\n",
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{
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"created_at": "2022-09-04T14:37:03.346978Z",
"updated_at": "2022-09-04T14:37:03.346998Z",
"structure_string": "Bi4 O3 F7\n1.0\n0.000000 5.755718 -0.030141\n3.929774 0.000000 0.000000\n0.000000 -0.122719 -8.356076\nBi O F\n4 3 7\ndirect\n0.771461 0.499999 0.118995 Bi\n0.768923 0.499999 0.627631 Bi\n0.257185 0.000000 0.379229 Bi\n0.199092 0.000000 0.876553 Bi\n0.946253 0.499999 0.875124 O\n0.030133 0.000000 0.121257 O\n0.028557 0.000000 0.630244 O\n0.976182 0.499999 0.374799 F\n0.374934 0.499999 0.229885 F\n0.362004 0.499999 0.541624 F\n0.416009 0.499999 0.886196 F\n0.559082 0.000000 0.051933 F\n0.654860 0.000000 0.392595 F\n0.568926 0.000000 0.720285 F\n",
"nsites": 14,
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"density": 8.933634168304138,
"density_atomic": 0.07406707132848385,
"volume": 189.0178691946747,
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{
"id": "jvasp-11178",
"created_at": "2022-09-04T14:37:03.184526Z",
"updated_at": "2022-09-04T14:37:03.184553Z",
"structure_string": "Lu4 Mg2 S8\n1.0\n6.700728 -0.000000 3.868667\n2.233576 6.317507 3.868667\n-0.000000 -0.000000 7.737334\nLu Mg S\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.875001 0.875000 0.875000 Mg\n0.125000 0.125000 0.125000 Mg\n0.255677 0.255677 0.732971 S\n0.744324 0.744324 0.744323 S\n0.744324 0.744324 0.267028 S\n0.255677 0.732972 0.255676 S\n0.255677 0.255677 0.255676 S\n0.267029 0.744324 0.744323 S\n0.744324 0.267029 0.744323 S\n0.732972 0.255677 0.255676 S\n",
"nsites": 14,
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"volume": 327.5360185541868,
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"formula_full": "Lu4 Mg2 S8",
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{
"id": "jvasp-9515",
"created_at": "2022-09-04T14:36:47.147094Z",
"updated_at": "2022-09-04T14:36:47.147122Z",
"structure_string": "Cr2 P2 O10\n1.0\n4.995391 0.212197 0.166726\n-0.468449 4.978356 -0.033968\n-1.822016 -2.374649 6.573357\nCr P O\n2 2 10\ndirect\n0.497257 0.948995 0.464044 Cr\n0.934785 0.497597 0.976726 Cr\n0.069820 0.894270 0.750046 P\n0.958049 0.156138 0.282823 P\n0.137306 0.190420 0.916388 O\n0.753845 0.828809 0.647584 O\n0.870841 0.869128 0.111118 O\n0.274563 0.206605 0.385027 O\n0.796232 0.168401 0.442505 O\n0.890340 0.405817 0.203324 O\n0.235538 0.873223 0.594705 O\n0.148105 0.662382 0.847498 O\n0.424169 0.691514 0.261853 O\n0.650809 0.372751 0.814142 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.08462634509337638,
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"formula_full": "Cr2 P2 O10",
"formula_reduced": "CrPO5",
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"spacegroup": 1
},
{
"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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],
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"density": 3.2655128547114374,
"density_atomic": 0.05455106413255885,
"volume": 256.6402731572763,
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"formula_full": "Rb2 Li2 Mo2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 9
},
{
"id": "jvasp-58230",
"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",
"nsites": 14,
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],
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"formula_full": "Ba1 Ca1 Mn4 O8",
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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",
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"formula_full": "Li2 Mn1 Cr3 O8",
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{
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"created_at": "2022-09-04T14:37:02.976435Z",
"updated_at": "2022-09-04T14:37:02.976448Z",
"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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"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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"created_at": "2022-09-04T14:37:02.996504Z",
"updated_at": "2022-09-04T14:37:02.996529Z",
"structure_string": "Ga4 Ni2 O8\n1.0\n5.899763 0.035844 0.032187\n2.980924 5.091423 0.032187\n2.986509 1.724262 4.876949\nGa Ni O\n4 2 8\ndirect\n0.992746 0.992745 0.007255 Ga\n0.257253 0.257253 0.242747 Ga\n0.624999 0.624999 0.125001 Ga\n0.625000 0.624999 0.625001 Ga\n0.125000 0.624999 0.625001 Ni\n0.625000 0.124999 0.625001 Ni\n0.387438 0.387438 0.371190 O\n0.387439 0.387438 0.853935 O\n0.388195 0.858222 0.376791 O\n0.858223 0.388195 0.376791 O\n0.391776 0.861803 0.873211 O\n0.861804 0.391775 0.873211 O\n0.862561 0.862560 0.396067 O\n0.862561 0.862559 0.878812 O\n",
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{
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"created_at": "2022-09-04T14:37:02.944472Z",
"updated_at": "2022-09-04T14:37:02.944496Z",
"structure_string": "Cr4 Co2 O8\n1.0\n4.967090 -0.000000 2.867751\n1.655697 4.683017 2.867751\n-0.000000 -0.000000 5.735501\nCr Co O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Co\n0.875000 0.875001 0.874999 Co\n0.742678 0.742678 0.742677 O\n0.257323 0.257323 0.728032 O\n0.257323 0.728033 0.257322 O\n0.728032 0.257323 0.257322 O\n0.742678 0.271968 0.742677 O\n0.271968 0.742678 0.742677 O\n0.257323 0.257323 0.257322 O\n0.742678 0.742678 0.271967 O\n",
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]
}