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{
"id": "jvasp-11392",
"created_at": "2022-09-04T14:38:31.743768Z",
"updated_at": "2022-09-04T14:38:31.743786Z",
"structure_string": "Na6 Au2 S4\n1.0\n6.425425 0.009440 3.003612\n1.915335 6.133325 3.003612\n0.012818 0.009440 7.092785\nNa Au S\n6 2 4\ndirect\n0.965166 0.534833 0.250000 Na\n0.250001 0.965166 0.534833 Na\n0.534834 0.250000 0.965165 Na\n0.034834 0.465166 0.749999 Na\n0.750000 0.034834 0.465166 Na\n0.465167 0.749999 0.034833 Na\n0.500000 0.500000 0.499999 Au\n0.000000 0.000000 0.000000 Au\n0.639219 0.639218 0.639218 S\n0.860782 0.860781 0.860781 S\n0.139218 0.139218 0.139218 S\n0.360782 0.360781 0.360781 S\n",
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{
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"updated_at": "2022-09-04T14:38:36.355687Z",
"structure_string": "Rb12 Co4 O8\n1.0\n6.164626 0.000000 0.000000\n-0.000000 7.670757 0.000000\n0.000000 0.000000 12.274174\nRb Co O\n12 4 8\ndirect\n0.792003 0.750000 0.100089 Rb\n0.320796 0.999112 0.138250 Rb\n0.179204 0.500889 0.638249 Rb\n0.679204 0.499112 0.861750 Rb\n0.179204 0.999112 0.638249 Rb\n0.679204 0.000889 0.861750 Rb\n0.820797 0.000889 0.361750 Rb\n0.320796 0.500889 0.138250 Rb\n0.707998 0.750000 0.600088 Rb\n0.207998 0.250000 0.899911 Rb\n0.292003 0.250000 0.399911 Rb\n0.820797 0.499112 0.361750 Rb\n0.193601 0.750000 0.881611 Co\n0.693601 0.250000 0.618388 Co\n0.806400 0.250000 0.118388 Co\n0.306400 0.750000 0.381612 Co\n0.516618 0.750000 0.285425 O\n0.587448 0.250000 0.027523 O\n0.087448 0.750000 0.472477 O\n0.412552 0.750000 0.972477 O\n0.912553 0.250000 0.527523 O\n0.016617 0.250000 0.214575 O\n0.483383 0.250000 0.714575 O\n0.983383 0.750000 0.785425 O\n",
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},
{
"id": "jvasp-57135",
"created_at": "2022-09-04T14:38:31.781659Z",
"updated_at": "2022-09-04T14:38:31.781695Z",
"structure_string": "K8 Pb4 O12\n1.0\n3.038610 -5.263027 -0.000000\n3.038610 5.263027 -0.000000\n-0.000000 0.000000 12.431076\nK Pb O\n8 4 12\ndirect\n-0.000000 0.311173 0.750000 K\n0.311173 -0.000000 0.750000 K\n-0.000000 0.688828 0.250000 K\n0.688828 0.688828 0.750000 K\n0.000000 0.000000 0.000000 K\n0.688828 -0.000000 0.250000 K\n0.000000 0.000000 0.500000 K\n0.311173 0.311173 0.250000 K\n0.666667 0.333333 0.000000 Pb\n0.333333 0.666667 0.000000 Pb\n0.666667 0.333333 0.500000 Pb\n0.333333 0.666667 0.500000 Pb\n0.383600 -0.000000 0.398389 O\n-0.000000 0.383600 0.101612 O\n0.616400 0.616400 0.101612 O\n0.616400 -0.000000 0.898389 O\n-0.000000 0.616400 0.601612 O\n0.383600 0.383600 0.601612 O\n0.383600 0.383600 0.898389 O\n0.616400 0.616400 0.398389 O\n-0.000000 0.616400 0.898389 O\n-0.000000 0.383600 0.398389 O\n0.616400 -0.000000 0.601612 O\n0.383600 -0.000000 0.101612 O\n",
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"elements": [
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],
"chemical_system": "K-O-Pb",
"density": 5.569531089462228,
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"volume": 397.6026571060929,
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"formula_full": "K8 Pb4 O12",
"formula_reduced": "K2PbO3",
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{
"id": "jvasp-11084",
"created_at": "2022-09-04T14:38:33.669858Z",
"updated_at": "2022-09-04T14:38:33.669884Z",
"structure_string": "K4 Ti2 O6\n1.0\n5.478603 0.000000 0.000000\n0.000000 5.724110 -2.147976\n-0.000000 0.011034 6.113845\nK Ti O\n4 2 6\ndirect\n0.250000 0.486758 0.811672 K\n0.250000 0.811672 0.486759 K\n0.750000 0.513241 0.188327 K\n0.750000 0.188327 0.513241 K\n0.750000 0.914281 0.914282 Ti\n0.250000 0.085718 0.085718 Ti\n0.750000 0.659688 0.659688 O\n0.250000 0.340312 0.340312 O\n0.500000 0.127272 0.872727 O\n0.000000 0.872727 0.127273 O\n0.000000 0.127272 0.872727 O\n0.500000 0.872727 0.127273 O\n",
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"volume": 191.86079797350234,
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"formula_full": "K4 Ti2 O6",
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{
"id": "jvasp-17326",
"created_at": "2022-09-04T14:38:31.649553Z",
"updated_at": "2022-09-04T14:38:31.649573Z",
"structure_string": "Ti3 P1 O2\n1.0\n1.589871 -2.753738 0.000000\n1.589871 2.753738 -0.000000\n0.000000 -0.000000 7.981887\nTi P O\n3 1 2\ndirect\n0.666667 0.333333 0.709365 Ti\n0.333333 0.666667 0.290635 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 P\n0.666667 0.333333 0.141985 O\n0.333333 0.666667 0.858016 O\n",
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},
{
"id": "jvasp-56887",
"created_at": "2022-09-04T14:38:36.015016Z",
"updated_at": "2022-09-04T14:38:36.015031Z",
"structure_string": "Pr4 B6 Cl2\n1.0\n1.785499 -3.092575 0.000000\n1.785499 3.092575 -0.000000\n-0.000000 0.000000 17.881761\nPr B Cl\n4 6 2\ndirect\n0.666667 0.333333 0.372325 Pr\n0.333333 0.666667 0.872325 Pr\n0.666667 0.333333 0.127675 Pr\n0.333333 0.666667 0.627675 Pr\n0.833564 0.166436 0.750000 B\n0.166436 0.332872 0.250000 B\n0.667128 0.833564 0.250000 B\n0.332872 0.166436 0.750000 B\n0.833564 0.667128 0.750000 B\n0.166436 0.833564 0.250000 B\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n",
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"density": 5.881068070602307,
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"volume": 197.47864276338328,
"volume_molar": 9.910368198457078,
"formula_full": "Pr4 B6 Cl2",
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"formula_anonymous": "AB2C3",
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"spacegroup": 194
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{
"id": "jvasp-21620",
"created_at": "2022-09-04T14:38:31.636993Z",
"updated_at": "2022-09-04T14:38:31.637020Z",
"structure_string": "Mg4 Cu6 Si2\n1.0\n2.517328 -4.360139 0.000000\n2.517328 4.360139 0.000000\n0.000000 -0.000000 7.910070\nMg Cu Si\n4 6 2\ndirect\n0.333333 0.666667 0.061067 Mg\n0.666667 0.333333 0.561067 Mg\n0.666667 0.333333 0.938933 Mg\n0.333333 0.666667 0.438933 Mg\n0.169303 0.338605 0.750000 Cu\n0.830698 0.169303 0.250000 Cu\n0.338605 0.169303 0.250000 Cu\n0.661396 0.830698 0.750000 Cu\n0.169303 0.830698 0.750000 Cu\n0.830698 0.661396 0.250000 Cu\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 12,
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],
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"density": 5.113073242696139,
"density_atomic": 0.06910839111674381,
"volume": 173.64027444552386,
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"formula_full": "Mg4 Cu6 Si2",
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},
{
"id": "jvasp-12868",
"created_at": "2022-09-04T14:38:30.839577Z",
"updated_at": "2022-09-04T14:38:30.839601Z",
"structure_string": "Tl12 Ag4 Te8\n1.0\n7.611935 0.000000 0.000000\n0.000000 8.889505 -4.441374\n0.000000 0.072065 11.190665\nTl Ag Te\n12 4 8\ndirect\n0.289781 0.332844 0.413751 Tl\n0.492329 0.963651 0.235283 Tl\n0.489848 0.512915 0.209253 Tl\n0.510153 0.487084 0.790748 Tl\n0.007671 0.463651 0.235283 Tl\n0.989848 0.987084 0.790748 Tl\n0.789781 0.167155 0.586249 Tl\n0.710220 0.667155 0.586249 Tl\n0.992330 0.536348 0.764717 Tl\n0.010152 0.012915 0.209253 Tl\n0.210220 0.832844 0.413752 Tl\n0.507671 0.036348 0.764717 Tl\n0.669419 0.175692 0.093658 Ag\n0.330582 0.824307 0.906343 Ag\n0.830582 0.675691 0.093658 Ag\n0.169419 0.324308 0.906343 Ag\n0.274744 0.147425 0.040115 Te\n0.229023 0.190394 0.626003 Te\n0.770977 0.809605 0.373997 Te\n0.270977 0.690394 0.626004 Te\n0.729024 0.309605 0.373997 Te\n0.225256 0.647424 0.040115 Te\n0.725256 0.852574 0.959885 Te\n0.774745 0.352575 0.959885 Te\n",
"nsites": 24,
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},
{
"id": "jvasp-56567",
"created_at": "2022-09-04T14:38:35.384302Z",
"updated_at": "2022-09-04T14:38:35.384316Z",
"structure_string": "Mo12 Pt8 N4\n1.0\n6.895414 -0.000000 0.000000\n0.000000 6.895414 -0.000000\n-0.000000 0.000000 6.895414\nMo Pt N\n12 8 4\ndirect\n0.625000 0.700564 0.950564 Mo\n0.799435 0.049435 0.125000 Mo\n0.125000 0.799435 0.049435 Mo\n0.299435 0.450564 0.875000 Mo\n0.049435 0.125000 0.799435 Mo\n0.875000 0.299435 0.450564 Mo\n0.950564 0.625000 0.700564 Mo\n0.375000 0.200565 0.549435 Mo\n0.549435 0.375000 0.200565 Mo\n0.700564 0.950564 0.625000 Mo\n0.450564 0.875000 0.299435 Mo\n0.200565 0.549435 0.375000 Mo\n0.943434 0.443434 0.056565 Pt\n0.056565 0.943434 0.443434 Pt\n0.556565 0.556565 0.556565 Pt\n0.693434 0.306565 0.806565 Pt\n0.806565 0.693434 0.306565 Pt\n0.306565 0.806565 0.693434 Pt\n0.193435 0.193435 0.193435 Pt\n0.443434 0.056565 0.943434 Pt\n0.125000 0.375000 0.625000 N\n0.375000 0.625000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.625000 0.125000 0.375000 N\n",
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"volume": 327.8544168734472,
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{
"id": "jvasp-110986",
"created_at": "2022-09-04T14:38:39.941879Z",
"updated_at": "2022-09-04T14:38:39.941890Z",
"structure_string": "Tb2 Al3 Co1\n1.0\n4.709425 0.008151 2.568298\n1.528453 4.454502 2.568298\n0.011394 0.008151 5.364206\nTb Al Co\n2 3 1\ndirect\n0.626189 0.626189 0.626191 Tb\n0.373811 0.373811 0.373812 Tb\n-0.000000 0.500000 0.000000 Al\n0.500001 -0.000000 0.000000 Al\n-0.000000 -0.000000 0.500001 Al\n0.000000 0.000000 0.000000 Co\n",
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{
"id": "jvasp-12747",
"created_at": "2022-09-04T14:38:32.084014Z",
"updated_at": "2022-09-04T14:38:32.084042Z",
"structure_string": "Na2 Ag6 O4\n1.0\n5.382771 0.000000 -2.652198\n-1.381388 5.297366 -2.803596\n-0.005381 0.014847 6.777482\nNa Ag O\n2 6 4\ndirect\n0.750000 0.500000 -0.000000 Na\n0.250000 0.500000 -0.000000 Na\n0.000000 0.500001 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500001 0.500000 Ag\n0.500000 0.000000 -0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.610645 0.822492 0.221290 O\n0.110645 0.398800 0.221291 O\n0.889355 0.601201 0.778709 O\n0.389355 0.177510 0.778709 O\n",
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"spacegroup": 72
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{
"id": "jvasp-115848",
"created_at": "2022-09-04T14:38:40.107163Z",
"updated_at": "2022-09-04T14:38:40.107180Z",
"structure_string": "Cd1 Si2 P3\n1.0\n-2.107728 5.674138 2.598153\n2.107728 -5.674138 2.598153\n2.107728 5.674138 -2.598153\nCd Si P\n1 2 3\ndirect\n0.237091 0.737090 0.499999 Cd\n0.563244 0.735483 0.827760 Si\n0.907722 0.735482 0.172240 Si\n-0.041590 -0.041590 -0.000000 P\n0.356157 0.038464 0.317691 P\n0.720774 0.038464 0.682307 P\n",
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}
]
}