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{
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{
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"structure_string": "H8 Se4 O16\n1.0\n4.631303 0.000000 0.000000\n0.000000 8.186476 0.000000\n0.000000 0.000000 8.353574\nH Se O\n8 4 16\ndirect\n0.695279 0.271874 0.296075 H\n0.195279 0.228127 0.703924 H\n0.304720 0.771874 0.203925 H\n0.804720 0.728127 0.796075 H\n0.241112 0.542341 0.497993 H\n0.741111 0.957660 0.502007 H\n0.758888 0.042341 0.002007 H\n0.258888 0.457659 0.997993 H\n0.188571 0.959962 0.620570 Se\n0.311429 0.040038 0.120570 Se\n0.811428 0.459962 0.879430 Se\n0.688571 0.540038 0.379430 Se\n0.930642 0.020698 0.482470 O\n0.430642 0.479302 0.517530 O\n0.546082 0.359440 0.964403 O\n0.069358 0.520698 0.017530 O\n0.453917 0.859440 0.535596 O\n0.953917 0.640561 0.464403 O\n0.963758 0.372696 0.724642 O\n0.653064 0.643516 0.828282 O\n0.036241 0.872697 0.775358 O\n0.536241 0.627304 0.224642 O\n0.463758 0.127304 0.275358 O\n0.153064 0.856485 0.171718 O\n0.569357 0.979302 0.982470 O\n0.346936 0.143516 0.671717 O\n0.046082 0.140560 0.035596 O\n0.846935 0.356485 0.328282 O\n",
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{
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"updated_at": "2022-09-04T14:38:32.640360Z",
"structure_string": "Zn8 As4 O16\n1.0\n4.404019 0.000000 -0.026622\n0.000000 4.384244 0.000000\n0.094041 0.000000 16.403662\nZn As O\n8 4 16\ndirect\n0.015475 0.258164 0.935817 Zn\n-0.015475 0.758164 0.564183 Zn\n-0.015475 0.741835 0.064183 Zn\n0.015475 0.241835 0.435817 Zn\n0.484388 0.741828 0.935816 Zn\n0.515612 0.241829 0.564184 Zn\n0.515612 0.258171 0.064184 Zn\n0.484388 0.758170 0.435816 Zn\n0.249937 0.000552 0.221203 As\n0.750063 0.500551 0.278797 As\n0.750063 0.999447 0.778797 As\n0.249937 0.499448 0.721203 As\n0.552794 0.201947 0.698766 O\n0.447206 0.701946 0.801234 O\n0.052821 0.202854 0.301254 O\n0.947179 0.702854 0.198747 O\n0.947179 0.797145 0.698746 O\n0.052821 0.297146 0.801253 O\n-0.013646 0.744552 0.436417 O\n0.486413 0.744492 0.563538 O\n0.013646 0.255447 0.563583 O\n-0.013646 0.755447 0.936417 O\n0.513587 0.255507 0.436461 O\n0.486414 0.755506 0.063539 O\n0.552794 0.298053 0.198766 O\n0.513587 0.244493 0.936462 O\n0.013646 0.244552 0.063583 O\n0.447206 0.798052 0.301234 O\n",
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{
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"structure_string": "Cr3 Ni1\n1.0\n3.563426 -0.000000 -0.000000\n0.000000 3.563426 -0.000000\n0.000000 0.000000 3.563426\nCr Ni\n3 1\ndirect\n0.000000 0.500001 0.500001 Cr\n0.500001 0.500001 0.000000 Cr\n0.500001 0.000000 0.500001 Cr\n0.000000 0.000000 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:36:08.486364Z",
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"structure_string": "Ta4 Cr2 N2 O10\n1.0\n0.000000 4.742992 0.001673\n4.751214 0.000000 0.000000\n0.000000 -4.710039 -9.037829\nTa Cr N O\n4 2 2 10\ndirect\n0.316801 0.243594 0.331203 Ta\n0.681714 0.241780 0.675958 Ta\n0.681714 0.758219 0.175958 Ta\n0.316801 0.756405 0.831203 Ta\n-0.001391 0.249963 0.994790 Cr\n-0.001391 0.750036 0.494789 Cr\n0.039366 0.945002 0.339977 N\n0.039366 0.054997 0.839977 N\n0.363509 0.943322 0.662920 O\n0.699617 0.944986 0.999385 O\n0.298347 0.549445 0.997634 O\n0.966273 0.551559 0.663769 O\n0.298347 0.450554 0.497634 O\n0.966273 0.448440 0.163769 O\n0.635761 0.445712 0.834366 O\n0.363509 0.056677 0.162920 O\n0.635761 0.554287 0.334366 O\n0.699617 0.055013 0.499385 O\n",
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{
"id": "jvasp-59825",
"created_at": "2022-09-04T14:37:27.705896Z",
"updated_at": "2022-09-04T14:37:27.705917Z",
"structure_string": "Mg4 V4 P8 O28\n1.0\n0.000000 7.052286 -0.006834\n8.465844 0.000000 0.000000\n0.000000 -3.612573 -8.333942\nMg V P O\n4 4 8 28\ndirect\n0.696067 0.942614 0.817366 Mg\n0.303934 0.442614 0.682633 Mg\n0.696067 0.557385 0.317366 Mg\n0.303934 0.057385 0.182633 Mg\n0.235365 0.074409 0.607479 V\n0.764636 0.925591 0.392520 V\n0.764636 0.574409 0.892520 V\n0.235365 0.425591 0.107479 V\n0.938322 0.268651 0.755170 P\n0.469981 0.721814 0.533292 P\n0.938322 0.231349 0.255170 P\n0.469981 0.778186 0.033292 P\n0.061679 0.768650 0.744829 P\n0.530020 0.221814 0.966707 P\n0.061679 0.731349 0.244829 P\n0.530019 0.278186 0.466707 P\n0.880753 0.112040 0.804361 O\n0.119121 0.237021 0.200906 O\n0.516611 0.910242 0.158319 O\n0.377175 0.224748 0.049004 O\n0.622826 0.775251 0.950995 O\n0.483389 0.410242 0.341680 O\n0.516611 0.589757 0.658319 O\n0.880753 0.387960 0.304361 O\n0.880879 0.737020 0.299093 O\n0.546794 0.115250 0.398859 O\n0.026611 0.599282 0.120758 O\n0.453207 0.884750 0.601140 O\n0.749788 0.331992 0.596233 O\n0.973389 0.099283 0.379241 O\n0.880879 0.762979 0.799093 O\n0.973389 0.400717 0.879241 O\n0.026611 0.900717 0.620758 O\n0.377175 0.275252 0.549004 O\n0.483390 0.089758 0.841680 O\n0.453207 0.615250 0.101140 O\n0.622826 0.724748 0.450996 O\n0.250213 0.831992 0.903766 O\n0.546794 0.384750 0.898859 O\n0.119248 0.887960 0.195639 O\n0.119248 0.612040 0.695639 O\n0.749788 0.168007 0.096233 O\n0.119122 0.262979 0.700906 O\n0.250213 0.668007 0.403766 O\n",
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"structure_string": "Zn2 N1 F1\n1.0\n1.590906 0.918510 5.161328\n-1.590906 0.918510 5.161328\n-0.000000 -1.837020 5.161328\nZn N F\n2 1 1\ndirect\n0.767828 0.767828 0.767824 Zn\n0.232173 0.232173 0.232172 Zn\n0.500001 0.500001 0.499998 N\n0.000000 0.000000 0.000000 F\n",
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"structure_string": "Tb4 Mn4 O14\n1.0\n-0.000000 4.992667 4.992667\n4.992667 0.000000 4.992667\n4.992667 4.992667 0.000000\nTb Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.922358 0.327643 0.922358 O\n0.625000 0.625000 0.625000 O\n0.327643 0.327643 0.922358 O\n0.922358 0.922358 0.327643 O\n0.327643 0.922358 0.327643 O\n0.077643 0.672357 0.077643 O\n0.077643 0.077643 0.672357 O\n0.375000 0.375000 0.375000 O\n0.672357 0.672357 0.077643 O\n0.077643 0.672357 0.672357 O\n0.922358 0.327643 0.327643 O\n0.672357 0.077643 0.077643 O\n0.672357 0.077643 0.672357 O\n0.327643 0.922358 0.922358 O\n",
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{
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"structure_string": "Na8 Ru4 O12\n1.0\n5.422949 -0.003303 -0.457776\n-2.766905 4.663972 -0.457776\n-0.019367 -0.033985 10.746122\nNa Ru O\n8 4 12\ndirect\n0.914949 0.085052 0.250000 Na\n0.841281 0.682308 -0.000040 Na\n0.682309 0.841281 0.499960 Na\n0.317692 0.158720 0.500039 Na\n0.000000 0.500000 0.500000 Na\n0.158720 0.317692 0.000039 Na\n0.085052 0.914949 0.750000 Na\n0.500000 0.000000 -0.000000 Na\n0.581995 0.418006 0.250000 Ru\n0.751072 0.248930 0.750000 Ru\n0.418006 0.581995 0.750000 Ru\n0.248929 0.751072 0.250000 Ru\n0.318233 0.487835 0.352898 O\n0.582203 0.120070 0.353121 O\n0.487835 0.318234 0.852898 O\n0.512167 0.681768 0.147101 O\n0.246762 0.049303 0.146143 O\n0.681768 0.512167 0.647101 O\n0.417798 0.879932 0.646878 O\n0.950699 0.753239 0.353856 O\n0.120069 0.582203 0.853121 O\n0.879932 0.417798 0.146878 O\n0.753239 0.950699 0.853856 O\n0.049302 0.246762 0.646143 O\n",
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{
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"structure_string": "Pr2 Mo12 O24\n1.0\n7.959046 -0.039296 -2.261337\n-4.551207 6.529508 -2.261337\n0.020633 0.039296 8.274033\nPr Mo O\n2 12 24\ndirect\n0.793755 0.793755 -0.000001 Pr\n0.206245 0.206245 -0.000000 Pr\n0.815533 0.664440 0.479972 Mo\n0.335560 0.815533 0.151093 Mo\n0.184467 0.335560 0.520027 Mo\n0.523534 0.676175 0.523221 Mo\n0.676175 0.152953 0.152641 Mo\n0.664440 0.184467 0.848906 Mo\n0.152953 0.000312 0.476778 Mo\n0.476466 0.323825 0.476778 Mo\n0.323825 0.847047 0.847358 Mo\n0.999688 0.476466 0.152640 Mo\n0.847047 0.999688 0.523221 Mo\n0.000312 0.523535 0.847359 Mo\n0.164468 0.208058 0.702729 O\n0.505328 0.461739 0.297270 O\n0.208057 0.505328 0.043589 O\n0.836432 0.461006 0.297438 O\n0.163568 0.538994 0.702561 O\n0.538993 0.836432 0.375425 O\n0.159874 0.123490 0.283364 O\n0.123490 0.840126 0.963615 O\n0.461739 0.164469 0.956411 O\n0.461006 0.163568 0.624574 O\n0.791943 0.494672 0.956410 O\n0.502549 0.874859 0.711502 O\n0.835531 0.791942 0.297270 O\n0.538261 0.835531 0.043588 O\n0.163355 0.791047 0.288497 O\n0.791047 0.502550 0.627690 O\n0.874858 0.163355 0.372308 O\n0.876510 0.159874 0.036384 O\n0.836645 0.208953 0.711502 O\n0.208953 0.497451 0.372308 O\n0.125141 0.836645 0.627691 O\n0.497451 0.125142 0.288497 O\n0.494672 0.538261 0.702729 O\n0.840125 0.876510 0.716635 O\n",
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"structure_string": "Mg2 Ag4 O8\n1.0\n3.065778 0.000000 0.000000\n-1.532889 5.280048 -0.000000\n0.000000 0.000000 9.785042\nMg Ag O\n2 4 8\ndirect\n0.390374 0.780748 0.750000 Mg\n0.609627 0.219252 0.250000 Mg\n0.868396 0.736793 0.072989 Ag\n0.131604 0.263207 0.927010 Ag\n0.868396 0.736793 0.427010 Ag\n0.131604 0.263207 0.572989 Ag\n0.209827 0.419656 0.378971 O\n0.790173 0.580344 0.621029 O\n0.790173 0.580344 0.878971 O\n0.209827 0.419656 0.121029 O\n0.972827 0.945655 0.250000 O\n0.027173 0.054345 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"O"
],
"chemical_system": "Ag-Mg-O",
"density": 6.374808167934431,
"density_atomic": 0.08838666908849174,
"volume": 158.39492702212092,
"volume_molar": 6.813403901408142,
"formula_full": "Mg2 Ag4 O8",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2267296528571427,
"spacegroup": 63
}
]
}