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{
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{
"id": "mp-976599",
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"structure_string": "Li1 Hg3\n1.0\n4.537367 0.000000 0.000000\n0.000000 4.537367 0.000000\n0.000000 0.000000 4.537367\nLi Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
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{
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},
{
"id": "mp-1520391",
"created_at": "2022-09-04T14:40:57.047984Z",
"structure_string": "Ba1 Ca1 Dy1 Bi1 O6\n1.0\n0.000000 -4.310660 -4.310660\n4.310660 0.000000 -4.310660\n4.310660 -4.310660 0.000000\nBa Ca Dy Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.755561 0.244439 0.244439 O\n0.244439 0.755561 0.755561 O\n0.755561 0.244439 0.755561 O\n0.244439 0.755561 0.244439 O\n0.755561 0.755561 0.244439 O\n0.244439 0.244439 0.755561 O\n",
"nsites": 10,
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"elements": [
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"Dy",
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"chemical_system": "Ba-Bi-Ca-Dy-O",
"density": 6.684484390555706,
"density_atomic": 0.06242214607678573,
"volume": 160.19955462119103,
"volume_molar": 9.647442676181209,
"formula_full": "Ba1 Ca1 Dy1 Bi1 O6",
"formula_reduced": "BaCaDyBiO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:01.078000Z",
"spacegroup": 216
},
{
"id": "mp-1186867",
"created_at": "2022-09-04T14:40:57.323439Z",
"structure_string": "Rb3 Si1\n1.0\n-3.131441 3.131441 4.627730\n3.131441 -3.131441 4.627730\n3.131441 3.131441 -4.627730\nRb Si\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Rb-Si",
"density": 2.602543232687917,
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"volume": 181.51665130118087,
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"formula_full": "Rb3 Si1",
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"spacegroup": 139
},
{
"id": "mp-1041465",
"created_at": "2022-09-04T14:40:57.054643Z",
"structure_string": "Mg2 Mo6 P6 O26\n1.0\n6.656245 0.000000 0.000000\n0.000000 7.821982 0.000000\n0.000000 1.777664 10.401534\nMg Mo P O\n2 6 6 26\ndirect\n0.750000 0.394051 0.174580 Mg\n0.250000 0.605949 0.825420 Mg\n0.250000 0.640023 0.205950 Mo\n0.750000 0.359977 0.794050 Mo\n0.250000 0.230802 0.437894 Mo\n0.500000 0.000000 0.000000 Mo\n0.750000 0.769198 0.562106 Mo\n0.000000 0.000000 0.000000 Mo\n0.250000 0.783423 0.501046 P\n0.750000 0.216577 0.498954 P\n0.250000 0.269461 0.766181 P\n0.750000 0.730539 0.233819 P\n0.750000 0.679330 0.893834 P\n0.250000 0.320670 0.106166 P\n0.750000 0.640619 0.753046 O\n0.567733 0.253823 0.405653 O\n0.250000 0.205065 0.639471 O\n0.549668 0.774429 0.908442 O\n0.750000 0.346072 0.595604 O\n0.750000 0.114228 0.896900 O\n0.250000 0.653928 0.404396 O\n0.049668 0.225571 0.091558 O\n0.250000 0.969316 0.423182 O\n0.750000 0.030684 0.576818 O\n0.072273 0.391134 0.787692 O\n0.250000 0.885772 0.103100 O\n0.572273 0.608866 0.212308 O\n0.750000 0.492521 0.975374 O\n0.750000 0.794935 0.360529 O\n0.450332 0.225571 0.091558 O\n0.932267 0.253823 0.405653 O\n0.432267 0.746177 0.594347 O\n0.427727 0.391134 0.787692 O\n0.250000 0.359381 0.246954 O\n0.750000 0.895290 0.125381 O\n0.250000 0.104710 0.874619 O\n0.927727 0.608866 0.212308 O\n0.950332 0.774429 0.908442 O\n0.067733 0.746177 0.594347 O\n0.250000 0.507479 0.024626 O\n",
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"density": 3.759441480667295,
"density_atomic": 0.07386122176800863,
"volume": 541.556164960774,
"volume_molar": 8.153318637098902,
"formula_full": "Mg2 Mo6 P6 O26",
"formula_reduced": "MgMo3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -326.29712512000003,
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"updated_at": "2021-11-28T01:35:02.299000Z",
"spacegroup": 11
},
{
"id": "mp-1522074",
"created_at": "2022-09-04T14:40:57.058838Z",
"structure_string": "K1 Ca1 La1 W1 O6\n1.0\n0.000000 -4.171573 -4.171573\n4.171573 0.000000 -4.171573\n4.171573 -4.171573 -0.000000\nK Ca La W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 W\n0.732531 0.267469 0.267469 O\n0.267469 0.732531 0.732531 O\n0.732531 0.267469 0.732531 O\n0.267469 0.732531 0.267469 O\n0.732531 0.732531 0.267469 O\n0.267469 0.267469 0.732531 O\n",
"nsites": 10,
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"elements": [
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"Ca",
"La",
"W",
"O"
],
"chemical_system": "Ca-K-La-O-W",
"density": 5.6947876296709,
"density_atomic": 0.06887640335767715,
"volume": 145.18760435369586,
"volume_molar": 8.743401900251452,
"formula_full": "K1 Ca1 La1 W1 O6",
"formula_reduced": "KCaLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.82383629,
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{
"id": "mp-662721",
"created_at": "2022-09-04T14:40:57.060364Z",
"structure_string": "Tc8 C32 I8 O32\n1.0\n12.443777 0.000000 0.000000\n0.000000 10.160541 0.000000\n0.000000 4.112614 12.668696\nTc C I O\n8 32 8 32\ndirect\n0.130691 0.168247 0.289461 Tc\n0.869309 0.831753 0.710539 Tc\n0.370830 0.606439 0.683889 Tc\n0.629170 0.393561 0.316111 Tc\n0.369309 0.168247 0.789461 Tc\n0.129170 0.606439 0.183889 Tc\n0.630691 0.831753 0.210539 Tc\n0.870830 0.393561 0.816111 Tc\n0.958716 0.972142 0.737209 C\n0.465725 0.179982 0.907080 C\n0.034275 0.179982 0.407080 C\n0.463623 0.597051 0.809531 C\n0.963623 0.402949 0.690469 C\n0.718427 0.969306 0.113313 C\n0.727253 0.830266 0.331775 C\n0.285396 0.748501 0.710583 C\n0.725065 0.393804 0.437299 C\n0.534275 0.820018 0.092920 C\n0.960837 0.253984 0.907728 C\n0.541284 0.972142 0.237209 C\n0.041284 0.027858 0.262791 C\n0.274935 0.606196 0.562701 C\n0.225065 0.606196 0.062701 C\n0.281573 0.030694 0.886687 C\n0.218427 0.030694 0.386687 C\n0.458716 0.027858 0.762791 C\n0.539163 0.253984 0.407728 C\n0.965725 0.820018 0.592920 C\n0.039163 0.746016 0.092272 C\n0.774935 0.393804 0.937299 C\n0.272747 0.169734 0.668225 C\n0.036377 0.597051 0.309531 C\n0.785396 0.251499 0.789417 C\n0.460837 0.746016 0.592272 C\n0.227253 0.169734 0.168225 C\n0.772747 0.830266 0.831775 C\n0.781573 0.969306 0.613313 C\n0.714604 0.251499 0.289417 C\n0.536377 0.402949 0.190469 C\n0.214604 0.748501 0.210583 C\n0.245187 0.387353 0.820980 I\n0.991955 0.615851 0.849429 I\n0.754813 0.612647 0.179020 I\n0.508045 0.615851 0.349429 I\n0.491955 0.384149 0.650571 I\n0.008045 0.384149 0.150571 I\n0.745187 0.612647 0.679020 I\n0.254813 0.387353 0.320980 I\n0.781760 0.391166 0.506368 O\n0.512707 0.941929 0.748145 O\n0.734914 0.163155 0.773795 O\n0.217517 0.168576 0.598975 O\n0.487293 0.058071 0.251855 O\n0.522560 0.185502 0.974450 O\n0.987293 0.941929 0.248145 O\n0.730060 0.053881 0.553947 O\n0.765086 0.163155 0.273795 O\n0.013760 0.168253 0.964147 O\n0.218240 0.608834 0.493632 O\n0.977440 0.185502 0.474450 O\n0.281760 0.608834 0.993632 O\n0.269940 0.946119 0.446053 O\n0.265086 0.836845 0.226205 O\n0.015398 0.406070 0.617900 O\n0.717517 0.831424 0.901025 O\n0.484602 0.406070 0.117900 O\n0.477440 0.814498 0.025550 O\n0.486240 0.168253 0.464147 O\n0.769940 0.053881 0.053947 O\n0.513760 0.831747 0.535853 O\n0.984602 0.593930 0.382100 O\n0.234914 0.836845 0.726205 O\n0.022560 0.814498 0.525550 O\n0.986240 0.831747 0.035853 O\n0.515398 0.593930 0.882100 O\n0.012707 0.058071 0.751855 O\n0.230060 0.946119 0.946053 O\n0.282483 0.168576 0.098975 O\n0.782483 0.831424 0.401025 O\n0.718240 0.391166 0.006368 O\n",
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{
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"structure_string": "Rb2 Tl1 Cu1 Cl6\n1.0\n0.000000 5.185410 5.185410\n5.185410 0.000000 5.185410\n5.185410 5.185410 0.000000\nRb Tl Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737443 0.262556 0.262556 Cl\n0.262556 0.262557 0.737443 Cl\n0.262556 0.737443 0.737443 Cl\n0.262556 0.737443 0.262556 Cl\n0.737443 0.262556 0.737443 Cl\n0.737443 0.737444 0.262556 Cl\n",
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{
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],
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"formula_full": "K8 Mn4 H32 S8 O48",
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},
{
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"structure_string": "K1 Pd1 N1\n1.0\n5.076136 0.000000 0.000000\n-2.538068 4.396412 0.000000\n0.000000 0.000000 3.737893\nK Pd N\n1 1 1\ndirect\n0.000010 0.000021 0.500000 K\n0.666696 0.333393 0.000000 Pd\n0.666692 0.333386 0.500000 N\n",
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{
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"structure_string": "Na2 Li2 O2\n1.0\n1.676354 -2.903530 0.000000\n1.676354 2.903530 0.000000\n0.000000 0.000000 6.734763\nNa Li O\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n",
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{
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]
}