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{
"id": "mp-1217231",
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"structure_string": "Ti6 Cr6 Si10\n1.0\n0.000000 0.000000 -4.944061\n0.000000 -8.086200 0.000000\n-7.621298 -4.043101 -2.472031\nTi Cr Si\n6 6 10\ndirect\n0.093784 0.808926 0.812431 Ti\n0.093784 0.378643 0.812431 Ti\n0.906216 0.621357 0.187569 Ti\n0.906216 0.191074 0.187569 Ti\n0.756626 0.000000 0.000000 Ti\n0.243374 0.000000 0.000000 Ti\n0.355998 0.355998 0.288005 Cr\n0.644002 0.644002 0.711995 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.220405 0.720405 0.559190 Si\n0.779595 0.279595 0.440810 Si\n0.739040 0.500000 0.000000 Si\n0.260960 0.500000 0.000000 Si\n0.182756 0.182756 0.634487 Si\n0.817244 0.817244 0.365513 Si\n0.388016 0.089526 0.223968 Si\n0.388016 0.686506 0.223968 Si\n0.611984 0.313494 0.776032 Si\n0.611984 0.910474 0.776032 Si\n",
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{
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],
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"formula_full": "Ca3 Fe2 N4",
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"spacegroup": 44
},
{
"id": "mp-767358",
"created_at": "2022-09-04T14:45:40.771004Z",
"structure_string": "Mn1 V3 Sb2 P6 O24\n1.0\n7.733982 -4.368379 0.000000\n7.733982 4.368379 0.000000\n5.266594 0.000000 7.152635\nMn V Sb P O\n1 3 2 6 24\ndirect\n0.850025 0.850025 0.850025 Mn\n0.351812 0.351812 0.351812 V\n0.145515 0.145515 0.145515 V\n0.647281 0.647281 0.647281 V\n0.995387 0.995387 0.995387 Sb\n0.497387 0.497387 0.497387 Sb\n0.455906 0.750310 0.043051 P\n0.750310 0.043051 0.455906 P\n0.043051 0.455906 0.750310 P\n0.961055 0.537407 0.253985 P\n0.253985 0.961055 0.537407 P\n0.537407 0.253985 0.961055 P\n0.698270 0.884093 0.492152 O\n0.884093 0.492152 0.698270 O\n0.492152 0.698270 0.884093 O\n0.262813 0.913449 0.065433 O\n0.606029 0.797271 0.024330 O\n0.429970 0.579864 0.235924 O\n0.913449 0.065433 0.262813 O\n0.579864 0.235924 0.429970 O\n0.994317 0.383542 0.199672 O\n0.235924 0.429970 0.579864 O\n0.946933 0.730022 0.091787 O\n0.199672 0.994317 0.383542 O\n0.797271 0.024330 0.606029 O\n0.065433 0.262813 0.913449 O\n0.768741 0.559096 0.419609 O\n0.024330 0.606029 0.797271 O\n0.419609 0.768741 0.559096 O\n0.091787 0.946933 0.730022 O\n0.559096 0.419609 0.768741 O\n0.383542 0.199672 0.994317 O\n0.730022 0.091787 0.946933 O\n0.496345 0.314395 0.116843 O\n0.116843 0.496345 0.314395 O\n0.314395 0.116843 0.496345 O\n",
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],
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"formula_full": "Mn1 V3 Sb2 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-1045947",
"created_at": "2022-09-04T14:45:42.820643Z",
"structure_string": "Ca4 Ta4 Ti2 O16\n1.0\n3.176775 9.398866 0.000000\n-3.176775 9.398866 0.000000\n0.000000 0.128838 5.468050\nCa Ta Ti O\n4 4 2 16\ndirect\n0.886700 0.526775 0.755469 Ca\n0.473225 0.113300 0.744531 Ca\n0.113300 0.473225 0.244531 Ca\n0.526775 0.886700 0.255469 Ca\n0.035366 0.742812 0.761021 Ta\n0.257188 0.964634 0.738978 Ta\n0.964634 0.257188 0.238978 Ta\n0.742812 0.035366 0.261022 Ta\n0.615756 0.384244 0.750000 Ti\n0.384244 0.615756 0.250000 Ti\n0.067930 0.794187 0.098313 O\n0.205813 0.932070 0.401687 O\n0.932070 0.205813 0.901687 O\n0.794187 0.067930 0.598313 O\n0.298368 0.590775 0.582851 O\n0.409225 0.701632 0.917149 O\n0.701632 0.409225 0.417149 O\n0.590775 0.298368 0.082851 O\n0.880767 0.760275 0.494244 O\n0.239725 0.119233 0.005756 O\n0.470617 0.160190 0.339566 O\n0.839810 0.529383 0.160434 O\n0.529383 0.839810 0.660434 O\n0.160190 0.470617 0.839566 O\n0.760275 0.880767 0.994244 O\n0.119233 0.239725 0.505756 O\n",
"nsites": 26,
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"elements": [
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"Ta",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ta-Ti",
"density": 6.28467339657284,
"density_atomic": 0.07962491119188918,
"volume": 326.5309764345261,
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"formula_full": "Ca4 Ta4 Ti2 O16",
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"energy": -234.89366597,
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"updated_at": "2021-11-28T01:37:12.152000Z",
"spacegroup": 15
},
{
"id": "mp-758026",
"created_at": "2022-09-04T14:45:42.777861Z",
"structure_string": "Li8 Si8 Bi4 O26\n1.0\n-7.100954 0.000000 0.000000\n1.701513 8.963015 0.000000\n-0.086186 -4.041201 -9.433346\nLi Si Bi O\n8 8 4 26\ndirect\n0.192061 0.829697 0.018979 Li\n0.565688 0.874314 0.022332 Li\n0.556615 0.886160 0.400983 Li\n0.141846 0.920539 0.422722 Li\n0.858154 0.079461 0.577278 Li\n0.443385 0.113840 0.599017 Li\n0.434312 0.125686 0.977668 Li\n0.807939 0.170303 0.981021 Li\n0.289475 0.650408 0.184978 Si\n0.694525 0.331684 0.283597 Si\n0.353401 0.103824 0.279236 Si\n0.898422 0.031053 0.261138 Si\n0.101578 0.968947 0.738862 Si\n0.646599 0.896176 0.720764 Si\n0.305475 0.668316 0.716403 Si\n0.710525 0.349592 0.815022 Si\n0.797890 0.658897 0.131740 Bi\n0.165571 0.441153 0.351592 Bi\n0.834429 0.558847 0.648408 Bi\n0.202110 0.341103 0.868260 Bi\n0.847676 0.893015 0.099221 O\n0.215249 0.448821 0.105069 O\n0.500635 0.718093 0.146304 O\n0.127525 0.742659 0.158488 O\n0.713545 0.342889 0.132958 O\n0.392505 0.018050 0.115533 O\n0.859074 0.943026 0.371842 O\n0.392383 0.031521 0.392961 O\n0.295665 0.679510 0.357534 O\n0.832912 0.493476 0.410129 O\n0.124980 0.134430 0.288708 O\n0.467815 0.306503 0.334123 O\n0.779538 0.177385 0.289816 O\n0.220462 0.822615 0.710184 O\n0.532185 0.693497 0.665877 O\n0.875020 0.865570 0.711292 O\n0.167088 0.506524 0.589871 O\n0.704335 0.320490 0.642466 O\n0.607617 0.968479 0.607039 O\n0.140926 0.056974 0.628158 O\n0.607495 0.981950 0.884467 O\n0.286455 0.657111 0.867042 O\n0.872475 0.257341 0.841512 O\n0.499365 0.281907 0.853696 O\n0.784751 0.551179 0.894931 O\n0.152324 0.106985 0.900779 O\n",
"nsites": 46,
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"elements": [
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],
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"formula_full": "Li8 Si8 Bi4 O26",
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"spacegroup": 2
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{
"id": "mp-1225847",
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"structure_string": "Dy14 Ag51\n1.0\n6.400601 -11.086167 0.000000\n6.400601 11.086167 0.000000\n0.000000 0.000000 9.395800\nDy Ag\n14 51\ndirect\n0.133808 0.470921 0.500000 Dy\n0.529079 0.662887 0.500000 Dy\n0.337113 0.866192 0.500000 Dy\n0.199229 0.194493 0.500000 Dy\n0.805507 0.004736 0.500000 Dy\n0.995264 0.800771 0.500000 Dy\n0.779533 0.719067 0.000000 Dy\n0.280933 0.060465 0.000000 Dy\n0.939535 0.220467 0.000000 Dy\n0.549374 0.933180 0.000000 Dy\n0.066820 0.616194 0.000000 Dy\n0.383806 0.450626 0.000000 Dy\n0.666667 0.333333 0.307193 Dy\n0.666667 0.333333 0.692807 Dy\n0.159865 0.448494 0.152310 Ag\n0.551506 0.711372 0.152310 Ag\n0.288628 0.840135 0.152310 Ag\n0.171271 0.217509 0.151835 Ag\n0.782491 0.953762 0.151835 Ag\n0.046238 0.828729 0.151835 Ag\n0.171271 0.217509 0.848165 Ag\n0.782491 0.953762 0.848165 Ag\n0.046238 0.828729 0.848165 Ag\n0.159865 0.448494 0.847690 Ag\n0.551506 0.711372 0.847690 Ag\n0.288628 0.840135 0.847690 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.333333 0.666667 0.304460 Ag\n0.000000 0.000000 0.303888 Ag\n0.000000 0.000000 0.696112 Ag\n0.333333 0.666667 0.695540 Ag\n0.771975 0.772430 0.332623 Ag\n0.227570 0.999545 0.332623 Ag\n0.000455 0.228025 0.332623 Ag\n0.560970 0.893221 0.333235 Ag\n0.106779 0.667749 0.333235 Ag\n0.332251 0.439030 0.333235 Ag\n0.560970 0.893221 0.666765 Ag\n0.106779 0.667749 0.666765 Ag\n0.332251 0.439030 0.666765 Ag\n0.771975 0.772430 0.667377 Ag\n0.227570 0.999545 0.667377 Ag\n0.000455 0.228025 0.667377 Ag\n0.858687 0.601917 0.238308 Ag\n0.398083 0.256770 0.238308 Ag\n0.743230 0.141313 0.238308 Ag\n0.476534 0.069256 0.232268 Ag\n0.930744 0.407279 0.232268 Ag\n0.592721 0.523466 0.232268 Ag\n0.476534 0.069256 0.767732 Ag\n0.930744 0.407279 0.767732 Ag\n0.592721 0.523466 0.767732 Ag\n0.858687 0.601917 0.761692 Ag\n0.398083 0.256770 0.761692 Ag\n0.743230 0.141313 0.761692 Ag\n0.726403 0.571010 0.500000 Ag\n0.428990 0.155393 0.500000 Ag\n0.844607 0.273597 0.500000 Ag\n0.606210 0.094868 0.500000 Ag\n0.905132 0.511342 0.500000 Ag\n0.488658 0.393790 0.500000 Ag\n0.801864 0.448130 0.000000 Ag\n0.551870 0.353734 0.000000 Ag\n0.646266 0.198136 0.000000 Ag\n",
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{
"id": "mp-1101481",
"created_at": "2022-09-04T14:45:42.803126Z",
"structure_string": "Na8 Mn16 O32\n1.0\n6.034388 0.000000 0.000000\n0.000000 9.908245 0.000000\n-0.000000 0.000000 9.822112\nNa Mn O\n8 16 32\ndirect\n0.124790 0.855130 0.249994 Na\n0.124790 0.644870 0.749994 Na\n0.375210 0.355130 0.249994 Na\n0.375210 0.144870 0.749994 Na\n0.624790 0.855130 0.250006 Na\n0.624790 0.644870 0.750006 Na\n0.875210 0.144870 0.750006 Na\n0.875210 0.355130 0.250006 Na\n0.123386 0.387339 0.927995 Mn\n0.123386 0.112661 0.427995 Mn\n0.123389 0.387319 0.572035 Mn\n0.123389 0.112681 0.072035 Mn\n0.376613 0.887339 0.927995 Mn\n0.376611 0.612681 0.072035 Mn\n0.376613 0.612661 0.427995 Mn\n0.376611 0.887319 0.572035 Mn\n0.623387 0.112661 0.072005 Mn\n0.623389 0.112681 0.427965 Mn\n0.623387 0.387339 0.572005 Mn\n0.623389 0.387319 0.927965 Mn\n0.876613 0.612661 0.072005 Mn\n0.876611 0.612681 0.427965 Mn\n0.876613 0.887339 0.572005 Mn\n0.876611 0.887319 0.927965 Mn\n0.124706 0.015819 0.604052 O\n0.125165 0.015815 0.895966 O\n0.125165 0.484185 0.395966 O\n0.124706 0.484181 0.104052 O\n0.124642 0.183529 0.250036 O\n0.124642 0.316471 0.750036 O\n0.131920 0.749995 0.500060 O\n0.131920 0.750005 0.000060 O\n0.368080 0.249995 0.500060 O\n0.368080 0.250005 0.000060 O\n0.375358 0.683529 0.250036 O\n0.375358 0.816471 0.750036 O\n0.375294 0.984181 0.104052 O\n0.375294 0.515819 0.604052 O\n0.374835 0.515815 0.895966 O\n0.374835 0.984185 0.395966 O\n0.625165 0.015815 0.604034 O\n0.624706 0.015819 0.895948 O\n0.625165 0.484185 0.104034 O\n0.624706 0.484181 0.395948 O\n0.624642 0.183529 0.249964 O\n0.624642 0.316471 0.749964 O\n0.631920 0.749995 0.999940 O\n0.631920 0.750005 0.499940 O\n0.868080 0.250005 0.499940 O\n0.868080 0.249995 0.999940 O\n0.875358 0.683529 0.249964 O\n0.875358 0.816471 0.749964 O\n0.874835 0.515815 0.604034 O\n0.875294 0.515819 0.895948 O\n0.874835 0.984185 0.104034 O\n0.875294 0.984181 0.395948 O\n",
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{
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