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{
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"structure_string": "Li2 Ti4 V1 O8\n1.0\n5.105781 -0.001087 2.947798\n1.783838 4.784027 2.947798\n0.019382 0.013456 5.871954\nLi Ti V O\n2 4 1 8\ndirect\n0.000000 0.500000 -0.000000 Li\n0.500000 -0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n-0.000000 0.500001 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 V\n0.251899 0.746876 0.752642 O\n0.740195 0.740196 0.745348 O\n0.249807 0.249808 0.757655 O\n0.746875 0.251900 0.752642 O\n0.253125 0.748101 0.247358 O\n0.750193 0.750193 0.242345 O\n0.259804 0.259805 0.254652 O\n0.748100 0.253125 0.247358 O\n",
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"structure_string": "Ca1 Ti4 Pd3 O12\n1.0\n6.156472 -0.000000 -2.176641\n-3.078236 5.331661 -2.176641\n-0.000000 -0.000000 6.529924\nCa Ti Pd O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.499999 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Pd\n-0.000000 0.500000 0.500000 Pd\n0.499999 0.500000 0.000000 Pd\n0.884172 0.705624 0.178548 O\n0.527075 0.705624 0.821451 O\n0.178548 0.472924 0.294376 O\n0.821451 0.115827 0.294376 O\n0.178547 0.884173 0.705624 O\n0.705624 0.178548 0.884173 O\n0.294376 0.178548 0.472924 O\n0.294375 0.821452 0.115827 O\n0.115826 0.294376 0.821451 O\n0.705623 0.821452 0.527076 O\n0.821451 0.527076 0.705624 O\n0.472924 0.294376 0.178548 O\n",
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{
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"structure_string": "Zn1 Cr4 Cu1 Se8\n1.0\n6.414800 -0.000000 3.703587\n2.138267 6.047932 3.703587\n-0.000000 -0.000000 7.407173\nZn Cr Cu Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.631116 0.122961 0.122961 Cr\n0.122961 0.631115 0.122961 Cr\n0.122961 0.122961 0.631115 Cr\n0.122961 0.122961 0.122961 Cr\n0.750000 0.750000 0.750000 Cu\n0.351570 0.882810 0.882810 Se\n0.882810 0.351569 0.882810 Se\n0.882811 0.882810 0.351570 Se\n0.882811 0.882810 0.882810 Se\n0.905039 0.364987 0.364987 Se\n0.364987 0.905039 0.364987 Se\n0.364987 0.364987 0.905039 Se\n0.364987 0.364987 0.364987 Se\n",
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{
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"updated_at": "2022-09-04T14:38:45.018701Z",
"structure_string": "Be2 B1 H3 O5\n1.0\n4.438238 -0.002348 0.058709\n-2.219286 3.859425 -0.180725\n0.022628 0.015050 5.280912\nBe B H O\n2 1 3 5\ndirect\n0.326825 0.657434 0.393325 Be\n0.665365 0.334951 0.599649 Be\n0.995601 0.995044 0.501420 B\n0.542849 0.466207 0.992227 H\n0.927199 0.469895 0.989694 H\n0.434309 0.869235 0.016131 H\n0.678586 0.353872 0.914628 O\n0.305591 -0.004365 0.506901 O\n0.686510 0.685653 0.498995 O\n-0.004651 0.303487 0.498774 O\n0.313413 0.637179 0.087439 O\n",
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{
"id": "jvasp-112600",
"created_at": "2022-09-04T14:38:41.247188Z",
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"structure_string": "Ca4 Y4 B4 O16\n1.0\n3.574511 -0.000000 0.000000\n0.000000 9.641301 0.000000\n-0.000000 -0.000000 10.471758\nCa Y B O\n4 4 4 16\ndirect\n0.250000 0.669042 0.083501 Ca\n0.750000 0.330958 0.916499 Ca\n0.750000 0.169042 0.416499 Ca\n0.250000 0.830958 0.583501 Ca\n0.250000 0.087455 0.112453 Y\n0.750000 0.912545 0.887547 Y\n0.750000 0.587455 0.387547 Y\n0.250000 0.412545 0.612454 Y\n0.250000 0.131154 0.699908 B\n0.750000 0.868846 0.300092 B\n0.750000 0.631154 0.800092 B\n0.250000 0.368846 0.199908 B\n0.750000 0.385245 0.492590 O\n0.250000 0.614755 0.507410 O\n0.250000 0.147543 0.567203 O\n0.750000 0.852457 0.432797 O\n0.750000 0.647543 0.932797 O\n0.250000 0.352457 0.067203 O\n0.250000 0.250043 0.775840 O\n0.750000 0.498985 0.748050 O\n0.750000 0.750043 0.724160 O\n0.250000 0.249957 0.275840 O\n0.250000 0.998985 0.751950 O\n0.750000 0.001015 0.248050 O\n0.750000 0.114755 0.992590 O\n0.250000 0.501015 0.251950 O\n0.750000 0.749957 0.224160 O\n0.250000 0.885245 0.007410 O\n",
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{
"id": "jvasp-112437",
"created_at": "2022-09-04T14:38:41.244906Z",
"updated_at": "2022-09-04T14:38:41.244923Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.243717 0.019892 0.000008\n-2.309402 4.707838 -0.000010\n-0.000024 0.000020 10.125854\nLi Mn Sn O\n4 4 2 12\ndirect\n0.102411 0.602410 0.750000 Li\n0.397592 0.897590 0.250000 Li\n0.602410 0.102408 0.750000 Li\n0.897590 0.397590 0.250001 Li\n0.337506 0.662498 -0.000001 Mn\n0.837503 0.162494 0.500000 Mn\n0.162497 0.837505 0.499999 Mn\n0.662495 0.337504 0.000002 Mn\n-0.000002 -0.000002 0.000001 Sn\n0.500003 0.500000 0.500000 Sn\n0.560050 0.196015 0.386328 O\n0.303986 0.939950 0.886328 O\n0.439952 0.803984 0.613672 O\n0.196016 0.560049 0.386327 O\n0.939953 0.303985 0.886327 O\n0.158834 0.158833 0.592397 O\n0.841167 0.841166 0.407603 O\n0.658835 0.658835 0.907603 O\n0.341168 0.341167 0.092398 O\n0.803985 0.439949 0.613673 O\n0.060050 0.696016 0.113673 O\n0.696017 0.060051 0.113672 O\n",
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{
"id": "jvasp-118989",
"created_at": "2022-09-04T14:38:31.795999Z",
"updated_at": "2022-09-04T14:38:31.796027Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n10.427397 -0.040496 1.375294\n10.051823 2.773641 1.375294\n-0.030972 -0.004133 5.816657\nLi Mn Co O\n6 3 1 10\ndirect\n0.401463 0.401462 0.297696 Li\n0.192276 0.192278 0.913096 Li\n0.794976 0.794973 0.109195 Li\n0.599406 0.599406 0.700353 Li\n0.009028 0.009029 0.484887 Li\n0.600500 0.600498 0.198118 Li\n0.004037 0.004037 0.003075 Mn\n0.799861 0.799859 0.598155 Mn\n0.400965 0.400965 0.799914 Mn\n0.189178 0.189178 0.392328 Co\n0.497844 0.497843 0.224622 O\n0.307284 0.307285 0.829455 O\n0.903317 0.903314 0.025966 O\n0.710420 0.710419 0.639166 O\n0.101874 0.101875 0.455563 O\n0.304040 0.304039 0.375525 O\n0.089934 0.089936 0.951613 O\n0.701678 0.701676 0.158338 O\n0.494175 0.494175 0.770571 O\n0.897751 0.897749 0.572362 O\n",
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{
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"created_at": "2022-09-04T14:38:45.645436Z",
"updated_at": "2022-09-04T14:38:45.645468Z",
"structure_string": "Li4 Cr5 Bi1 O12\n1.0\n5.146005 0.000058 -0.783286\n2.572960 4.499638 -0.391642\n-0.242907 0.000098 9.982526\nLi Cr Bi O\n4 5 1 12\ndirect\n0.246345 0.335175 0.737147 Li\n0.418448 0.335231 0.262841 Li\n0.581584 0.664764 0.737183 Li\n0.753617 0.664823 0.262804 Li\n0.163852 0.672291 0.499997 Cr\n0.666568 0.666848 -0.000016 Cr\n0.333421 0.333147 -0.000016 Cr\n0.836113 0.327769 0.499995 Cr\n0.500006 -0.000012 0.499996 Cr\n0.000022 0.000011 0.000084 Bi\n0.961653 0.391440 0.884424 O\n0.429833 -0.000294 0.115466 O\n0.646772 0.391570 0.115580 O\n0.867061 0.657768 0.600908 O\n0.209732 -0.000005 0.601720 O\n0.037790 0.608647 0.115571 O\n0.475156 0.657781 0.399083 O\n0.132889 0.342286 0.399105 O\n0.353429 0.608782 0.884433 O\n0.570590 -0.000291 0.884537 O\n0.524821 0.342284 0.600889 O\n0.790275 -0.000001 0.398272 O\n",
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{
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"created_at": "2022-09-04T14:38:41.480427Z",
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"structure_string": "Mn1 Cr8 Cu3 S16\n1.0\n6.959776 0.000000 0.000000\n0.000000 6.959776 0.000000\n0.000000 -0.000000 9.835479\nMn Cr Cu S\n1 8 3 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.753667 0.000000 0.623879 Cr\n0.250992 0.500000 0.123932 Cr\n0.246334 0.000000 0.623879 Cr\n0.749008 0.500000 0.123932 Cr\n0.000000 0.246334 0.376121 Cr\n0.500000 0.749008 0.876068 Cr\n0.500000 0.250992 0.876068 Cr\n0.000000 0.753667 0.376121 Cr\n0.000000 0.500000 0.751655 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.248346 Cu\n0.233600 0.000000 0.382260 S\n0.000000 0.766400 0.617741 S\n0.500000 0.265653 0.116107 S\n0.265653 0.500000 0.883893 S\n0.766400 0.000000 0.382260 S\n0.734348 0.500000 0.883893 S\n0.000000 0.267027 0.135103 S\n0.267027 0.000000 0.864897 S\n0.000000 0.732974 0.135103 S\n0.500000 0.244014 0.626296 S\n0.732974 0.000000 0.864897 S\n0.244014 0.500000 0.373704 S\n0.500000 0.734348 0.116107 S\n0.755986 0.500000 0.373704 S\n0.500000 0.755986 0.626296 S\n0.000000 0.233600 0.617741 S\n",
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{
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"updated_at": "2022-09-04T14:38:47.884059Z",
"structure_string": "Li4 Mn2 Cu2 O8\n1.0\n3.697215 0.000203 1.641685\n-1.422322 7.299218 -1.781326\n-0.043026 -0.069121 5.080903\nLi Mn Cu O\n4 2 2 8\ndirect\n0.250222 0.875095 0.374653 Li\n0.250217 0.375128 0.874695 Li\n0.499991 0.749991 0.750006 Li\n0.499739 0.249875 0.250391 Li\n0.000093 0.500046 0.499861 Mn\n0.000078 0.000040 0.999882 Mn\n0.749950 0.624958 0.125053 Cu\n0.749908 0.124970 0.625143 Cu\n0.992152 0.246076 0.261765 O\n0.992215 0.746109 0.761673 O\n0.507690 0.003852 0.988470 O\n0.507710 0.503850 0.488430 O\n0.774315 0.887140 0.338510 O\n0.774332 0.387182 0.838518 O\n0.225677 0.112851 0.661489 O\n0.225694 0.612835 0.161446 O\n",
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{
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"created_at": "2022-09-04T14:38:45.557553Z",
"updated_at": "2022-09-04T14:38:45.557585Z",
"structure_string": "Zr1 H6 C5 O4\n1.0\n3.450793 -0.032825 -0.138415\n-0.724061 4.595996 -1.250929\n0.218840 -0.152503 9.101403\nZr H C O\n1 6 5 4\ndirect\n0.171490 0.207740 0.278680 Zr\n0.756404 0.355739 0.968276 H\n0.223257 0.304529 0.910165 H\n0.905151 0.857752 0.687332 H\n0.451662 0.923733 0.745754 H\n0.602645 0.434409 0.705224 H\n0.070030 0.369048 0.652372 H\n0.521427 0.864692 0.507561 C\n0.677765 0.985616 0.670346 C\n0.132046 0.739920 0.942272 C\n0.833835 0.312316 0.722878 C\n0.977105 0.416223 0.892260 C\n0.599060 0.017246 0.409716 O\n0.304967 0.616076 0.467069 O\n0.107641 0.859998 0.085289 O\n0.700256 0.343289 0.217093 O\n",
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{
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"structure_string": "Dy6 Mn2 Al2 S14\n1.0\n9.486836 0.000000 0.000000\n-4.743418 8.215841 -0.000000\n0.000000 -0.000000 6.092760\nDy Mn Al S\n6 2 2 14\ndirect\n0.783851 0.158849 0.727048 Dy\n0.374998 0.216149 0.727048 Dy\n0.841151 0.625002 0.727048 Dy\n0.216149 0.841151 0.227048 Dy\n0.625002 0.783851 0.227048 Dy\n0.158849 0.374998 0.227048 Dy\n0.000000 0.000000 0.564891 Mn\n0.000000 0.000000 0.064891 Mn\n0.666667 0.333333 0.154229 Al\n0.333333 0.666667 0.654229 Al\n0.436320 0.522301 0.502598 S\n0.477699 0.914018 0.502598 S\n0.085982 0.563680 0.502598 S\n0.563680 0.477698 0.002598 S\n0.522302 0.085982 0.002598 S\n0.914019 0.436320 0.002598 S\n0.224974 0.126412 0.319781 S\n0.775026 0.873588 0.819781 S\n0.126412 0.901438 0.819781 S\n0.901438 0.775026 0.319781 S\n0.666667 0.333333 0.518679 S\n0.873589 0.098562 0.319781 S\n0.098562 0.224974 0.819781 S\n0.333333 0.666667 0.018679 S\n",
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"volume": 474.88394811749953,
"volume_molar": 11.915908250950498,
"formula_full": "Dy6 Mn2 Al2 S14",
"formula_reduced": "Dy3MnAlS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.2365957951149427,
"spacegroup": 173
}
]
}