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{
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{
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"structure_string": "Rb6 Mg6 H18\n1.0\n2.945506 -5.101767 -0.000000\n2.945506 5.101767 0.000000\n0.000000 -0.000000 14.293744\nRb Mg H\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.666668 0.333333 0.596035 Rb\n0.333333 0.666668 0.096036 Rb\n0.333333 0.666668 0.403964 Rb\n0.666668 0.333333 0.903964 Rb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666668 0.333333 0.346166 Mg\n0.333333 0.666668 0.653834 Mg\n0.666668 0.333333 0.153834 Mg\n0.333333 0.666668 0.846166 Mg\n0.166069 0.833932 0.579846 H\n0.833932 0.166069 0.420154 H\n0.166069 0.833932 0.920154 H\n0.667862 0.833932 0.920154 H\n0.833932 0.667862 0.420154 H\n0.667862 0.833932 0.579846 H\n0.166069 0.332139 0.920154 H\n0.833932 0.166069 0.079846 H\n0.477255 0.522746 0.750000 H\n0.332139 0.166069 0.079846 H\n0.477255 0.954511 0.750000 H\n0.954511 0.477255 0.250000 H\n0.522746 0.477255 0.250000 H\n0.332139 0.166069 0.420154 H\n0.045490 0.522746 0.750000 H\n0.522746 0.045490 0.250000 H\n0.833932 0.667862 0.079846 H\n0.166069 0.332139 0.579846 H\n",
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{
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"structure_string": "Ca10 Ge6 F1\n1.0\n6.946303 -0.034467 -5.845218\n-1.526603 6.776562 -5.845218\n0.027706 0.034467 9.078377\nCa Ge F\n10 6 1\ndirect\n0.250000 0.750000 0.500000 Ca\n0.230916 0.230915 0.665571 Ca\n0.068583 0.714115 -0.000000 Ca\n0.714115 0.068583 -0.000001 Ca\n0.285885 0.285885 0.354469 Ca\n0.565345 0.565344 0.334429 Ca\n0.434655 0.769084 -0.000001 Ca\n0.769085 0.434655 -0.000001 Ca\n0.750000 0.250000 0.500000 Ca\n0.931417 0.931416 0.645531 Ca\n0.633999 0.633999 0.761796 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 -0.000000 0.500000 Ge\n0.127797 0.366001 -0.000000 Ge\n0.366001 0.127797 -0.000000 Ge\n0.872203 0.872202 0.238203 Ge\n0.500000 0.500000 -0.000001 F\n",
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{
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"updated_at": "2022-09-04T14:36:20.145201Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.062357 0.000000 0.000000\n0.000000 7.182381 0.000000\n0.000000 0.000000 8.471726\nCu Hg S I\n4 4 4 4\ndirect\n0.293368 0.077102 0.357037 Cu\n0.793368 0.922898 0.642963 Cu\n0.793368 0.422898 0.857037 Cu\n0.293368 0.577102 0.142963 Cu\n0.189346 0.032831 0.946766 Hg\n0.689346 0.967169 0.053235 Hg\n0.689346 0.467169 0.446766 Hg\n0.189346 0.532831 0.553235 Hg\n0.875399 0.117521 0.841696 S\n0.375398 0.882479 0.158305 S\n0.375398 0.382479 0.341696 S\n0.875399 0.617521 0.658305 S\n0.408358 0.915633 0.624247 I\n0.908358 0.084367 0.375754 I\n0.908358 0.584367 0.124246 I\n0.408358 0.415633 0.875754 I\n",
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{
"id": "jvasp-21002",
"created_at": "2022-09-04T14:37:42.100199Z",
"updated_at": "2022-09-04T14:37:42.100226Z",
"structure_string": "K8 S4 O16\n1.0\n5.750746 -0.000000 0.000000\n-0.000000 7.441680 0.000000\n0.000000 0.000000 10.041855\nK S O\n8 4 16\ndirect\n0.750001 0.510955 0.797793 K\n0.250000 0.489045 0.202206 K\n0.750001 0.010955 0.702206 K\n0.250000 0.989045 0.297793 K\n0.250000 0.170392 0.910927 K\n0.750001 0.829608 0.089073 K\n0.250000 0.670392 0.589072 K\n0.750001 0.329608 0.410927 K\n0.750001 0.767446 0.419712 S\n0.250000 0.232554 0.580288 S\n0.750001 0.267446 0.080288 S\n0.250000 0.732554 0.919711 S\n0.250000 0.033544 0.582433 O\n0.750001 0.966456 0.417567 O\n0.750001 0.699387 0.559653 O\n0.250000 0.300613 0.440347 O\n0.750001 0.199387 0.940347 O\n0.250000 0.800613 0.059653 O\n0.961370 0.698209 0.350856 O\n0.461369 0.801791 0.850855 O\n0.538631 0.198209 0.149144 O\n0.038631 0.801791 0.850855 O\n0.038631 0.301791 0.649144 O\n0.538631 0.698209 0.350856 O\n0.750001 0.466456 0.082433 O\n0.961370 0.198209 0.149144 O\n0.461369 0.301791 0.649144 O\n0.250000 0.533544 0.917566 O\n",
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{
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"created_at": "2022-09-04T14:37:43.585780Z",
"updated_at": "2022-09-04T14:37:43.585802Z",
"structure_string": "Ba6 In2 Ru4 O18\n1.0\n2.932141 -5.078618 0.000000\n2.932141 5.078618 -0.000000\n-0.000000 -0.000000 14.431373\nBa In Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.588361 Ba\n0.666667 0.333333 0.088361 Ba\n0.666667 0.333333 0.411639 Ba\n0.333333 0.666667 0.911639 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.162657 Ru\n0.666667 0.333333 0.662657 Ru\n0.666667 0.333333 0.837342 Ru\n0.333333 0.666667 0.337343 Ru\n0.025111 0.512556 0.250000 O\n0.974888 0.487444 0.750000 O\n0.512556 0.487444 0.750000 O\n0.487444 0.974888 0.250000 O\n0.173445 0.346890 0.414585 O\n0.826555 0.173444 0.914585 O\n0.346890 0.173445 0.914585 O\n0.653110 0.826555 0.414585 O\n0.653110 0.826555 0.085415 O\n0.826555 0.653110 0.585415 O\n0.826555 0.173444 0.585415 O\n0.826555 0.653110 0.914585 O\n0.346890 0.173445 0.585415 O\n0.487444 0.512556 0.250000 O\n0.173445 0.346890 0.085415 O\n0.173444 0.826555 0.085415 O\n0.173444 0.826555 0.414585 O\n0.512556 0.025111 0.750000 O\n",
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{
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"structure_string": "Mg12 Si4 O16 F8\n1.0\n4.746240 0.000000 0.000000\n-0.000000 8.774269 0.000000\n0.000000 0.000000 10.321135\nMg Si O F\n12 4 16 8\ndirect\n0.990029 0.430238 0.632824 Mg\n0.490029 0.569762 0.867175 Mg\n0.009971 0.569762 0.367175 Mg\n0.494743 0.750000 0.593224 Mg\n0.509971 0.430238 0.132825 Mg\n0.009971 0.930238 0.367175 Mg\n0.490029 0.930238 0.867175 Mg\n0.005257 0.750000 0.093225 Mg\n0.990029 0.069762 0.632824 Mg\n0.509971 0.069762 0.132825 Mg\n0.994743 0.250000 0.906775 Mg\n0.505257 0.250000 0.406775 Mg\n0.920956 0.750000 0.780306 Si\n0.579044 0.750000 0.280306 Si\n0.079044 0.250000 0.219693 Si\n0.420956 0.250000 0.719693 Si\n0.732443 0.602621 0.208498 O\n0.232443 0.397379 0.291501 O\n0.735730 0.250000 0.220971 O\n0.767557 0.602621 0.708497 O\n0.222851 0.250000 0.073601 O\n0.232443 0.102621 0.291501 O\n0.264270 0.750000 0.779029 O\n0.267557 0.397379 0.791502 O\n0.777149 0.750000 0.926399 O\n0.767557 0.897379 0.708497 O\n0.722851 0.750000 0.426399 O\n0.277149 0.250000 0.573601 O\n0.235730 0.750000 0.279029 O\n0.267557 0.102621 0.791502 O\n0.732443 0.897379 0.208498 O\n0.764270 0.250000 0.720971 O\n0.772624 0.084685 0.466803 F\n0.272624 0.915315 0.033197 F\n0.227376 0.584685 0.533197 F\n0.727376 0.084685 0.966802 F\n0.727376 0.415315 0.966802 F\n0.772624 0.415315 0.466803 F\n0.227376 0.915315 0.533197 F\n0.272624 0.584685 0.033197 F\n",
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{
"id": "jvasp-59665",
"created_at": "2022-09-04T14:37:43.036324Z",
"updated_at": "2022-09-04T14:37:43.036347Z",
"structure_string": "U6 Mn2 Sb10\n1.0\n4.501685 -7.797147 0.000000\n4.501685 7.797147 0.000000\n0.000000 -0.000000 6.123263\nU Mn Sb\n6 2 10\ndirect\n-0.000000 0.610018 0.250000 U\n0.610018 0.610018 0.750000 U\n0.389982 -0.000000 0.750000 U\n0.610018 -0.000000 0.250000 U\n0.389981 0.389981 0.250000 U\n-0.000000 0.389982 0.750000 U\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.752968 0.752968 0.250000 Sb\n-0.000001 0.752969 0.750000 Sb\n0.666667 0.333332 0.000000 Sb\n0.333332 0.666667 0.500000 Sb\n0.666667 0.333332 0.500000 Sb\n-0.000000 0.247031 0.250000 Sb\n0.333332 0.666667 0.000000 Sb\n0.247031 -0.000000 0.250000 Sb\n0.247031 0.247031 0.750000 Sb\n0.752969 -0.000001 0.750000 Sb\n",
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{
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"created_at": "2022-09-04T14:36:15.490258Z",
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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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"volume": 429.9287676593689,
"volume_molar": 6.81339883057383,
"formula_full": "Pr2 Mo12 O24",
"formula_reduced": "Pr(MoO2)6",
"formula_anonymous": "AB6C12",
"energy_above_hull": 4.295589855263158,
"spacegroup": 87
},
{
"id": "jvasp-98681",
"created_at": "2022-09-04T14:35:45.095496Z",
"updated_at": "2022-09-04T14:35:45.095520Z",
"structure_string": "P4 Pd24\n1.0\n5.725170 -0.023249 0.000000\n-2.867537 7.807206 0.000000\n0.000000 0.000000 9.634771\nP Pd\n4 24\ndirect\n0.123031 0.749121 0.759918 P\n0.876969 0.750880 0.259918 P\n0.876969 0.250879 0.240082 P\n0.123031 0.249121 0.740082 P\n0.957443 0.934593 0.865069 Pd\n0.042557 0.565407 0.365069 Pd\n0.380169 0.248065 0.921208 Pd\n0.619831 0.251935 0.421209 Pd\n0.619831 0.751936 0.078791 Pd\n0.380169 0.748065 0.578791 Pd\n0.134296 0.748567 0.078695 Pd\n0.865704 0.751434 0.578695 Pd\n0.865704 0.251434 0.921304 Pd\n0.134296 0.248566 0.421304 Pd\n0.289145 0.064622 0.633881 Pd\n0.710855 0.935378 0.366119 Pd\n0.957443 0.434593 0.634930 Pd\n0.289144 0.564623 0.866118 Pd\n0.227094 0.933225 0.365890 Pd\n0.772906 0.566776 0.865890 Pd\n0.772906 0.066776 0.634110 Pd\n0.227094 0.433224 0.134110 Pd\n0.471775 0.432711 0.632820 Pd\n0.528225 0.067289 0.132820 Pd\n0.528224 0.567290 0.367179 Pd\n0.471775 0.932711 0.867179 Pd\n0.710855 0.435378 0.133881 Pd\n0.042557 0.065407 0.134930 Pd\n",
"nsites": 28,
"nelements": 2,
"elements": [
"P",
"Pd"
],
"chemical_system": "P-Pd",
"density": 10.341378741175205,
"density_atomic": 0.06511497102992465,
"volume": 430.0086379080495,
"volume_molar": 9.248473376779092,
"formula_full": "P4 Pd24",
"formula_reduced": "PPd6",
"formula_anonymous": "AB6",
"energy_above_hull": 2.073485671428571,
"spacegroup": 14
}
]
}